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 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10135 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142278 -6.5142278 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045453 -6.5045453 -6.5045229 -6.5045229 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120788 -1.5120788 -1.5103723 -1.5103723 -1.5079556 -1.5079556 -1.5048884 -1.5048884 -1.5046753 -1.5046753 -1.5022261 -1.5022261 -1.5010821 -1.5010821 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967115 -1.4967115 -0.0822666 -0.0822666 0.0606546 0.0606546 0.2426921 0.2426921 0.3178126 0.3178126 0.4104916 0.4104916 0.4430478 0.4430478 0.4521605 0.4521605 0.4864180 0.4864180 0.5370837 0.5370837 0.6530738 0.6530738 0.7085689 0.7085689 0.7431792 0.7431792 0.7938129 0.7938129 0.9026198 0.9026198 1.1370585 1.1370585 1.2606534 1.2606534 1.3298385 1.3298385 1.3672973 1.3672973 1.4229662 1.4229662 1.5370210 1.5370210 1.6006653 1.6006653 1.6315563 1.6315563 1.6809482 1.6809482 1.6932088 1.6932088 1.8167729 1.8167729 1.8698749 1.8698749 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10248 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142277 -6.5142277 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045454 -6.5045454 -6.5045229 -6.5045229 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120783 -1.5120783 -1.5103733 -1.5103733 -1.5079553 -1.5079553 -1.5048899 -1.5048899 -1.5046744 -1.5046744 -1.5022248 -1.5022248 -1.5010821 -1.5010821 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967115 -1.4967115 -0.0822343 -0.0822343 0.0605946 0.0605946 0.2425646 0.2425646 0.3179898 0.3179898 0.4104822 0.4104822 0.4430296 0.4430296 0.4522270 0.4522270 0.4864375 0.4864375 0.5370354 0.5370354 0.6530512 0.6530512 0.7083695 0.7083695 0.7432736 0.7432736 0.7940040 0.7940040 0.9029148 0.9029148 1.1362084 1.1362084 1.2603866 1.2603866 1.3305246 1.3305246 1.3669192 1.3669192 1.4229906 1.4229906 1.5366841 1.5366841 1.6010708 1.6010708 1.6315746 1.6315746 1.6811743 1.6811743 1.6937153 1.6937153 1.8170823 1.8170823 1.8700723 1.8700723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10360 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142277 -6.5142277 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045455 -6.5045455 -6.5045228 -6.5045228 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120778 -1.5120778 -1.5103742 -1.5103742 -1.5079549 -1.5079549 -1.5048915 -1.5048915 -1.5046734 -1.5046734 -1.5022236 -1.5022236 -1.5010821 -1.5010821 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967115 -1.4967115 -0.0822018 -0.0822018 0.0605340 0.0605340 0.2424365 0.2424365 0.3181678 0.3181678 0.4104727 0.4104727 0.4430112 0.4430112 0.4522940 0.4522940 0.4864574 0.4864574 0.5369867 0.5369867 0.6530285 0.6530285 0.7081704 0.7081704 0.7433658 0.7433658 0.7941982 0.7941982 0.9032124 0.9032124 1.1353588 1.1353588 1.2601097 1.2601097 1.3312095 1.3312095 1.3665457 1.3665457 1.4230151 1.4230151 1.5363486 1.5363486 1.6014764 1.6014764 1.6315910 1.6315910 1.6813875 1.6813875 1.6942426 1.6942426 1.8173943 1.8173943 1.8702717 1.8702717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10473 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142277 -6.5142277 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045456 -6.5045456 -6.5045227 -6.5045227 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120773 -1.5120773 -1.5103752 -1.5103752 -1.5079546 -1.5079546 -1.5048930 -1.5048930 -1.5046725 -1.5046725 -1.5022223 -1.5022223 -1.5010821 -1.5010821 -1.4995076 -1.4995076 -1.4985889 -1.4985889 -1.4967116 -1.4967116 -0.0821689 -0.0821689 0.0604727 0.0604727 0.2423080 0.2423080 0.3183468 0.3183468 0.4104630 0.4104630 0.4429927 0.4429927 0.4523615 0.4523615 0.4864776 0.4864776 0.5369377 0.5369377 0.6530056 0.6530056 0.7079716 0.7079716 0.7434560 0.7434560 0.7943954 0.7943954 0.9035127 0.9035127 1.1345096 1.1345096 1.2598231 1.2598231 1.3318922 1.3318922 1.3661777 1.3661777 1.4230397 1.4230397 1.5360148 1.5360148 1.6018815 1.6018815 1.6316058 1.6316058 1.6815887 1.6815887 1.6947895 1.6947895 1.8177087 1.8177087 1.8704730 1.8704730 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 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 15 716 4 allocate phsc 0.0 MB dimensions 716 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10586 0.50000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142282 -6.5142277 -6.5142277 -6.5119931 -6.5119931 -6.5116678 -6.5116678 -6.5045456 -6.5045456 -6.5045226 -6.5045226 -5.7618524 -5.7618524 -3.3049216 -3.3049216 -3.2771138 -3.2771138 -3.2564199 -3.2564199 -1.5120768 -1.5120768 -1.5103761 -1.5103761 -1.5079542 -1.5079542 -1.5048946 -1.5048946 -1.5046716 -1.5046716 -1.5022210 -1.5022210 -1.5010820 -1.5010820 -1.4995075 -1.4995075 -1.4985889 -1.4985889 -1.4967116 -1.4967116 -0.0821356 -0.0821356 0.0604109 0.0604109 0.2421791 0.2421791 0.3185267 0.3185267 0.4104531 0.4104531 0.4429740 0.4429740 0.4524295 0.4524295 0.4864982 0.4864982 0.5368884 0.5368884 0.6529825 0.6529825 0.7077733 0.7077733 0.7435440 0.7435440 0.7945956 0.7945956 0.9038156 0.9038156 1.1336609 1.1336609 1.2595270 1.2595270 1.3325716 1.3325716 1.3658162 1.3658162 1.4230644 1.4230644 1.5356828 1.5356828 1.6022857 1.6022857 1.6316195 1.6316195 1.6817787 1.6817787 1.6953551 1.6953551 1.8180255 1.8180255 1.8706762 1.8706762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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) : 0.1 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10698 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5142218 -6.5142218 -6.5119927 -6.5119927 -6.5116643 -6.5116643 -6.5045433 -6.5045433 -6.5045221 -6.5045221 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771137 -3.2771137 -3.2564194 -3.2564194 -1.5120681 -1.5120681 -1.5103684 -1.5103684 -1.5078862 -1.5078862 -1.5048113 -1.5048113 -1.5046432 -1.5046432 -1.5022066 -1.5022066 -1.5010544 -1.5010544 -1.4994823 -1.4994823 -1.4985794 -1.4985794 -1.4967005 -1.4967005 -0.0821016 -0.0821016 0.0603485 0.0603485 0.2420500 0.2420500 0.3187105 0.3187105 0.4104446 0.4104446 0.4429602 0.4429602 0.4524982 0.4524982 0.4865275 0.4865275 0.5368391 0.5368391 0.6529621 0.6529621 0.7075757 0.7075757 0.7436395 0.7436395 0.7947999 0.7947999 0.9041215 0.9041215 1.1328141 1.1328141 1.2592219 1.2592219 1.3332497 1.3332497 1.3654623 1.3654623 1.4230969 1.4230969 1.5353616 1.5353616 1.6026980 1.6026980 1.6316529 1.6316529 1.6819602 1.6819602 1.6960034 1.6960034 1.8183459 1.8183459 1.8709074 1.8709074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.10811 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5142218 -6.5142218 -6.5119927 -6.5119927 -6.5116643 -6.5116643 -6.5045434 -6.5045434 -6.5045220 -6.5045220 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771137 -3.2771137 -3.2564194 -3.2564194 -1.5120676 -1.5120676 -1.5103694 -1.5103694 -1.5078859 -1.5078859 -1.5048129 -1.5048129 -1.5046423 -1.5046423 -1.5022052 -1.5022052 -1.5010544 -1.5010544 -1.4994823 -1.4994823 -1.4985794 -1.4985794 -1.4967005 -1.4967005 -0.0820677 -0.0820677 0.0602855 0.0602855 0.2419202 0.2419202 0.3188921 0.3188921 0.4104344 0.4104344 0.4429412 0.4429412 0.4525672 0.4525672 0.4865489 0.4865489 0.5367891 0.5367891 0.6529387 0.6529387 0.7073781 0.7073781 0.7437233 0.7437233 0.7950061 0.7950061 0.9044296 0.9044296 1.1319665 1.1319665 1.2589075 1.2589075 1.3339186 1.3339186 1.3651169 1.3651169 1.4231219 1.4231219 1.5350332 1.5350332 1.6030990 1.6030990 1.6316658 1.6316658 1.6821304 1.6821304 1.6966035 1.6966035 1.8186676 1.8186676 1.8711146 1.8711146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.10923 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5142218 -6.5142218 -6.5119927 -6.5119927 -6.5116643 -6.5116643 -6.5045434 -6.5045434 -6.5045219 -6.5045219 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771137 -3.2771137 -3.2564194 -3.2564194 -1.5120672 -1.5120672 -1.5103705 -1.5103705 -1.5078856 -1.5078856 -1.5048145 -1.5048145 -1.5046415 -1.5046415 -1.5022039 -1.5022039 -1.5010545 -1.5010545 -1.4994823 -1.4994823 -1.4985794 -1.4985794 -1.4967005 -1.4967005 -0.0820335 -0.0820335 0.0602219 0.0602219 0.2417901 0.2417901 0.3190746 0.3190746 0.4104241 0.4104241 0.4429220 0.4429220 0.4526366 0.4526366 0.4865707 0.4865707 0.5367389 0.5367389 0.6529151 0.6529151 0.7071808 0.7071808 0.7438049 0.7438049 0.7952153 0.7952153 0.9047403 0.9047403 1.1311195 1.1311195 1.2585844 1.2585844 1.3345800 1.3345800 1.3647813 1.3647813 1.4231469 1.4231469 1.5347068 1.5347068 1.6034977 1.6034977 1.6316788 1.6316788 1.6822925 1.6822925 1.6972192 1.6972192 1.8189916 1.8189916 1.8713238 1.8713238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.11036 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5142218 -6.5142218 -6.5119927 -6.5119927 -6.5116643 -6.5116643 -6.5045435 -6.5045435 -6.5045219 -6.5045219 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771137 -3.2771137 -3.2564194 -3.2564194 -1.5120667 -1.5120667 -1.5103716 -1.5103716 -1.5078853 -1.5078853 -1.5048162 -1.5048162 -1.5046406 -1.5046406 -1.5022026 -1.5022026 -1.5010545 -1.5010545 -1.4994823 -1.4994823 -1.4985794 -1.4985794 -1.4967006 -1.4967006 -0.0819989 -0.0819989 0.0601577 0.0601577 0.2416595 0.2416595 0.3192579 0.3192579 0.4104136 0.4104136 0.4429026 0.4429026 0.4527065 0.4527065 0.4865930 0.4865930 0.5366883 0.5366883 0.6528913 0.6528913 0.7069840 0.7069840 0.7438845 0.7438845 0.7954275 0.7954275 0.9050535 0.9050535 1.1302731 1.1302731 1.2582526 1.2582526 1.3352323 1.3352323 1.3644572 1.3644572 1.4231721 1.4231721 1.5343825 1.5343825 1.6038937 1.6038937 1.6316923 1.6316923 1.6824473 1.6824473 1.6978494 1.6978494 1.8193180 1.8193180 1.8715349 1.8715349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 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 15 712 4 allocate phsc 0.0 MB dimensions 712 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.971 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.11149 0.50000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142231 -6.5142231 -6.5142218 -6.5142218 -6.5119927 -6.5119927 -6.5116643 -6.5116643 -6.5045436 -6.5045436 -6.5045218 -6.5045218 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771137 -3.2771137 -3.2564194 -3.2564194 -1.5120662 -1.5120662 -1.5103727 -1.5103727 -1.5078850 -1.5078850 -1.5048178 -1.5048178 -1.5046398 -1.5046398 -1.5022012 -1.5022012 -1.5010546 -1.5010546 -1.4994823 -1.4994823 -1.4985794 -1.4985794 -1.4967006 -1.4967006 -0.0819641 -0.0819641 0.0600928 0.0600928 0.2415286 0.2415286 0.3194421 0.3194421 0.4104030 0.4104030 0.4428831 0.4428831 0.4527769 0.4527769 0.4866157 0.4866157 0.5366375 0.5366375 0.6528674 0.6528674 0.7067875 0.7067875 0.7439620 0.7439620 0.7956428 0.7956428 0.9053693 0.9053693 1.1294273 1.1294273 1.2579126 1.2579126 1.3358735 1.3358735 1.3641460 1.3641460 1.4231975 1.4231975 1.5340605 1.5340605 1.6042864 1.6042864 1.6317067 1.6317067 1.6825956 1.6825956 1.6984932 1.6984932 1.8196468 1.8196468 1.8717479 1.8717479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11261 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142196 -6.5142196 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045404 -6.5045404 -6.5045181 -6.5045181 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120537 -1.5120537 -1.5103716 -1.5103716 -1.5078752 -1.5078752 -1.5047223 -1.5047223 -1.5046071 -1.5046071 -1.5021781 -1.5021781 -1.5010463 -1.5010463 -1.4994799 -1.4994799 -1.4985414 -1.4985414 -1.4966824 -1.4966824 -0.0819286 -0.0819286 0.0600278 0.0600278 0.2413978 0.2413978 0.3196272 0.3196272 0.4103949 0.4103949 0.4428660 0.4428660 0.4528496 0.4528496 0.4866422 0.4866422 0.5365954 0.5365954 0.6528453 0.6528453 0.7065931 0.7065931 0.7440441 0.7440441 0.7958626 0.7958626 0.9056878 0.9056878 1.1285933 1.1285933 1.2575644 1.2575644 1.3365090 1.3365090 1.3638525 1.3638525 1.4232248 1.4232248 1.5337555 1.5337555 1.6046896 1.6046896 1.6317305 1.6317305 1.6827424 1.6827424 1.6991627 1.6991627 1.8199797 1.8199797 1.8719758 1.8719758 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11374 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045405 -6.5045405 -6.5045180 -6.5045180 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120532 -1.5120532 -1.5103727 -1.5103727 -1.5078750 -1.5078750 -1.5047239 -1.5047239 -1.5046067 -1.5046067 -1.5021768 -1.5021768 -1.5010464 -1.5010464 -1.4994799 -1.4994799 -1.4985415 -1.4985415 -1.4966824 -1.4966824 -0.0818931 -0.0818931 0.0599618 0.0599618 0.2412662 0.2412662 0.3198129 0.3198129 0.4103839 0.4103839 0.4428461 0.4428461 0.4529208 0.4529208 0.4866657 0.4866657 0.5365440 0.5365440 0.6528211 0.6528211 0.7063973 0.7063973 0.7441175 0.7441175 0.7960839 0.7960839 0.9060086 0.9060086 1.1277488 1.1277488 1.2572083 1.2572083 1.3371220 1.3371220 1.3635731 1.3635731 1.4232505 1.4232505 1.5334381 1.5334381 1.6050746 1.6050746 1.6317479 1.6317479 1.6828805 1.6828805 1.6998311 1.6998311 1.8203131 1.8203131 1.8721925 1.8721925 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11486 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045406 -6.5045406 -6.5045180 -6.5045180 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120527 -1.5120527 -1.5103738 -1.5103738 -1.5078747 -1.5078747 -1.5047255 -1.5047255 -1.5046062 -1.5046062 -1.5021754 -1.5021754 -1.5010464 -1.5010464 -1.4994799 -1.4994799 -1.4985415 -1.4985415 -1.4966825 -1.4966825 -0.0818573 -0.0818573 0.0598952 0.0598952 0.2411344 0.2411344 0.3199993 0.3199993 0.4103728 0.4103728 0.4428261 0.4428261 0.4529924 0.4529924 0.4866897 0.4866897 0.5364923 0.5364923 0.6527967 0.6527967 0.7062019 0.7062019 0.7441887 0.7441887 0.7963081 0.7963081 0.9063319 0.9063319 1.1269050 1.1269050 1.2568444 1.2568444 1.3377173 1.3377173 1.3633129 1.3633129 1.4232763 1.4232763 1.5331231 1.5331231 1.6054548 1.6054548 1.6317676 1.6317676 1.6830144 1.6830144 1.7005107 1.7005107 1.8206488 1.8206488 1.8724111 1.8724111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11599 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045406 -6.5045406 -6.5045179 -6.5045179 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120522 -1.5120522 -1.5103749 -1.5103749 -1.5078744 -1.5078744 -1.5047271 -1.5047271 -1.5046057 -1.5046057 -1.5021740 -1.5021740 -1.5010465 -1.5010465 -1.4994799 -1.4994799 -1.4985416 -1.4985416 -1.4966825 -1.4966825 -0.0818211 -0.0818211 0.0598281 0.0598281 0.2410022 0.2410022 0.3201865 0.3201865 0.4103616 0.4103616 0.4428059 0.4428059 0.4530644 0.4530644 0.4867141 0.4867141 0.5364403 0.5364403 0.6527722 0.6527722 0.7060070 0.7060070 0.7442579 0.7442579 0.7965353 0.7965353 0.9066577 0.9066577 1.1260619 1.1260619 1.2564729 1.2564729 1.3382923 1.3382923 1.3630743 1.3630743 1.4233024 1.4233024 1.5328107 1.5328107 1.6058298 1.6058298 1.6317901 1.6317901 1.6831448 1.6831448 1.7012007 1.7012007 1.8209867 1.8209867 1.8726316 1.8726316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11712 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045407 -6.5045407 -6.5045178 -6.5045178 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120517 -1.5120517 -1.5103761 -1.5103761 -1.5078741 -1.5078741 -1.5047287 -1.5047287 -1.5046052 -1.5046052 -1.5021726 -1.5021726 -1.5010465 -1.5010465 -1.4994799 -1.4994799 -1.4985417 -1.4985417 -1.4966826 -1.4966826 -0.0817847 -0.0817847 0.0597603 0.0597603 0.2408698 0.2408698 0.3203744 0.3203744 0.4103501 0.4103501 0.4427856 0.4427856 0.4531369 0.4531369 0.4867390 0.4867390 0.5363881 0.5363881 0.6527475 0.6527475 0.7058123 0.7058123 0.7443251 0.7443251 0.7967655 0.7967655 0.9069860 0.9069860 1.1252195 1.1252195 1.2560941 1.2560941 1.3388442 1.3388442 1.3628600 1.3628600 1.4233286 1.4233286 1.5325009 1.5325009 1.6061989 1.6061989 1.6318158 1.6318158 1.6832724 1.6832724 1.7019006 1.7019006 1.8213269 1.8213269 1.8728540 1.8728540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11824 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045408 -6.5045408 -6.5045177 -6.5045177 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120512 -1.5120512 -1.5103772 -1.5103772 -1.5078738 -1.5078738 -1.5047304 -1.5047304 -1.5046047 -1.5046047 -1.5021712 -1.5021712 -1.5010466 -1.5010466 -1.4994799 -1.4994799 -1.4985418 -1.4985418 -1.4966826 -1.4966826 -0.0817479 -0.0817479 0.0596920 0.0596920 0.2407371 0.2407371 0.3205630 0.3205630 0.4103385 0.4103385 0.4427651 0.4427651 0.4532097 0.4532097 0.4867643 0.4867643 0.5363357 0.5363357 0.6527227 0.6527227 0.7056181 0.7056181 0.7443902 0.7443902 0.7969987 0.7969987 0.9073168 0.9073168 1.1243780 1.1243780 1.2557080 1.2557080 1.3393697 1.3393697 1.3626730 1.3626730 1.4233550 1.4233550 1.5321938 1.5321938 1.6065616 1.6065616 1.6318453 1.6318453 1.6833976 1.6833976 1.7026098 1.7026098 1.8216693 1.8216693 1.8730782 1.8730782 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.11937 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045408 -6.5045408 -6.5045177 -6.5045177 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120507 -1.5120507 -1.5103783 -1.5103783 -1.5078736 -1.5078736 -1.5047320 -1.5047320 -1.5046041 -1.5046041 -1.5021698 -1.5021698 -1.5010466 -1.5010466 -1.4994798 -1.4994798 -1.4985419 -1.4985419 -1.4966827 -1.4966827 -0.0817108 -0.0817108 0.0596231 0.0596231 0.2406042 0.2406042 0.3207523 0.3207523 0.4103268 0.4103268 0.4427444 0.4427444 0.4532829 0.4532829 0.4867901 0.4867901 0.5362830 0.5362830 0.6526977 0.6526977 0.7054242 0.7054242 0.7444533 0.7444533 0.7972349 0.7972349 0.9076500 0.9076500 1.1235372 1.1235372 1.2553150 1.2553150 1.3398658 1.3398658 1.3625163 1.3625163 1.4233817 1.4233817 1.5318895 1.5318895 1.6069173 1.6069173 1.6318789 1.6318789 1.6835212 1.6835212 1.7033276 1.7033276 1.8220139 1.8220139 1.8733042 1.8733042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12050 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045409 -6.5045409 -6.5045176 -6.5045176 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120501 -1.5120501 -1.5103795 -1.5103795 -1.5078733 -1.5078733 -1.5047337 -1.5047337 -1.5046036 -1.5046036 -1.5021684 -1.5021684 -1.5010467 -1.5010467 -1.4994798 -1.4994798 -1.4985419 -1.4985419 -1.4966827 -1.4966827 -0.0816733 -0.0816733 0.0595537 0.0595537 0.2404710 0.2404710 0.3209422 0.3209422 0.4103148 0.4103148 0.4427236 0.4427236 0.4533564 0.4533564 0.4868164 0.4868164 0.5362302 0.5362302 0.6526726 0.6526726 0.7052307 0.7052307 0.7445144 0.7445144 0.7974740 0.7974740 0.9079856 0.9079856 1.1226972 1.1226972 1.2549150 1.2549150 1.3403290 1.3403290 1.3623931 1.3623931 1.4234086 1.4234086 1.5315880 1.5315880 1.6072655 1.6072655 1.6319173 1.6319173 1.6836434 1.6836434 1.7040535 1.7040535 1.8223607 1.8223607 1.8735321 1.8735321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12162 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045410 -6.5045410 -6.5045175 -6.5045175 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120496 -1.5120496 -1.5103807 -1.5103807 -1.5078730 -1.5078730 -1.5047354 -1.5047354 -1.5046030 -1.5046030 -1.5021670 -1.5021670 -1.5010467 -1.5010467 -1.4994798 -1.4994798 -1.4985420 -1.4985420 -1.4966828 -1.4966828 -0.0816356 -0.0816356 0.0594837 0.0594837 0.2403376 0.2403376 0.3211328 0.3211328 0.4103027 0.4103027 0.4427027 0.4427027 0.4534303 0.4534303 0.4868431 0.4868431 0.5361771 0.5361771 0.6526473 0.6526473 0.7050376 0.7050376 0.7445735 0.7445735 0.7977160 0.7977160 0.9083236 0.9083236 1.1218580 1.1218580 1.2545084 1.2545084 1.3407559 1.3407559 1.3623068 1.3623068 1.4234358 1.4234358 1.5312893 1.5312893 1.6076056 1.6076056 1.6319609 1.6319609 1.6837649 1.6837649 1.7047872 1.7047872 1.8227096 1.8227096 1.8737618 1.8737618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12275 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045410 -6.5045410 -6.5045175 -6.5045175 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120491 -1.5120491 -1.5103818 -1.5103818 -1.5078727 -1.5078727 -1.5047371 -1.5047371 -1.5046025 -1.5046025 -1.5021655 -1.5021655 -1.5010467 -1.5010467 -1.4994798 -1.4994798 -1.4985421 -1.4985421 -1.4966828 -1.4966828 -0.0815976 -0.0815976 0.0594131 0.0594131 0.2402041 0.2402041 0.3213240 0.3213240 0.4102905 0.4102905 0.4426815 0.4426815 0.4535046 0.4535046 0.4868703 0.4868703 0.5361238 0.5361238 0.6526219 0.6526219 0.7048449 0.7048449 0.7446306 0.7446306 0.7979611 0.7979611 0.9086640 0.9086640 1.1210197 1.1210197 1.2540952 1.2540952 1.3411431 1.3411431 1.3622605 1.3622605 1.4234632 1.4234632 1.5309936 1.5309936 1.6079370 1.6079370 1.6320101 1.6320101 1.6838861 1.6838861 1.7055282 1.7055282 1.8230607 1.8230607 1.8739934 1.8739934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12387 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142197 -6.5142197 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045411 -6.5045411 -6.5045174 -6.5045174 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120485 -1.5120485 -1.5103830 -1.5103830 -1.5078724 -1.5078724 -1.5047388 -1.5047388 -1.5046019 -1.5046019 -1.5021641 -1.5021641 -1.5010468 -1.5010468 -1.4994797 -1.4994797 -1.4985422 -1.4985422 -1.4966829 -1.4966829 -0.0815592 -0.0815592 0.0593419 0.0593419 0.2400703 0.2400703 0.3215158 0.3215158 0.4102781 0.4102781 0.4426602 0.4426602 0.4535792 0.4535792 0.4868979 0.4868979 0.5360703 0.5360703 0.6525964 0.6525964 0.7046525 0.7046525 0.7446858 0.7446858 0.7982090 0.7982090 0.9090068 0.9090068 1.1201822 1.1201822 1.2536757 1.2536757 1.3414874 1.3414874 1.3622573 1.3622573 1.4234910 1.4234910 1.5307010 1.5307010 1.6082592 1.6082592 1.6320655 1.6320655 1.6840072 1.6840072 1.7062760 1.7062760 1.8234139 1.8234139 1.8742268 1.8742268 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12500 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045412 -6.5045412 -6.5045173 -6.5045173 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120480 -1.5120480 -1.5103842 -1.5103842 -1.5078721 -1.5078721 -1.5047405 -1.5047405 -1.5046013 -1.5046013 -1.5021626 -1.5021626 -1.5010468 -1.5010468 -1.4994797 -1.4994797 -1.4985422 -1.4985422 -1.4966829 -1.4966829 -0.0815205 -0.0815205 0.0592702 0.0592702 0.2399364 0.2399364 0.3217083 0.3217083 0.4102655 0.4102655 0.4426388 0.4426388 0.4536542 0.4536542 0.4869261 0.4869261 0.5360166 0.5360166 0.6525708 0.6525708 0.7044605 0.7044605 0.7447390 0.7447390 0.7984599 0.7984599 0.9093519 0.9093519 1.1193456 1.1193456 1.2532498 1.2532498 1.3417861 1.3417861 1.3622999 1.3622999 1.4235190 1.4235190 1.5304113 1.5304113 1.6085715 1.6085715 1.6321275 1.6321275 1.6841289 1.6841289 1.7070303 1.7070303 1.8237692 1.8237692 1.8744620 1.8744620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12613 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045413 -6.5045413 -6.5045172 -6.5045172 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120474 -1.5120474 -1.5103854 -1.5103854 -1.5078718 -1.5078718 -1.5047423 -1.5047423 -1.5046008 -1.5046008 -1.5021611 -1.5021611 -1.5010469 -1.5010469 -1.4994797 -1.4994797 -1.4985423 -1.4985423 -1.4966829 -1.4966829 -0.0814815 -0.0814815 0.0591979 0.0591979 0.2398023 0.2398023 0.3219013 0.3219013 0.4102527 0.4102527 0.4426172 0.4426172 0.4537295 0.4537295 0.4869547 0.4869547 0.5359627 0.5359627 0.6525450 0.6525450 0.7042688 0.7042688 0.7447903 0.7447903 0.7987136 0.7987136 0.9096995 0.9096995 1.1185099 1.1185099 1.2528179 1.2528179 1.3420368 1.3420368 1.3623904 1.3623904 1.4235474 1.4235474 1.5301248 1.5301248 1.6088735 1.6088735 1.6321966 1.6321966 1.6842513 1.6842513 1.7077908 1.7077908 1.8241266 1.8241266 1.8746990 1.8746990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12725 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045413 -6.5045413 -6.5045172 -6.5045172 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120469 -1.5120469 -1.5103865 -1.5103865 -1.5078715 -1.5078715 -1.5047440 -1.5047440 -1.5046002 -1.5046002 -1.5021596 -1.5021596 -1.5010469 -1.5010469 -1.4994797 -1.4994797 -1.4985424 -1.4985424 -1.4966830 -1.4966830 -0.0814422 -0.0814422 0.0591251 0.0591251 0.2396681 0.2396681 0.3220948 0.3220948 0.4102398 0.4102398 0.4425954 0.4425954 0.4538050 0.4538050 0.4869839 0.4869839 0.5359087 0.5359087 0.6525190 0.6525190 0.7040776 0.7040776 0.7448397 0.7448397 0.7989703 0.7989703 0.9100493 0.9100493 1.1176752 1.1176752 1.2523800 1.2523800 1.3422376 1.3422376 1.3625307 1.3625307 1.4235761 1.4235761 1.5298415 1.5298415 1.6091646 1.6091646 1.6322732 1.6322732 1.6843748 1.6843748 1.7085570 1.7085570 1.8244861 1.8244861 1.8749378 1.8749378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12838 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045414 -6.5045414 -6.5045171 -6.5045171 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120463 -1.5120463 -1.5103877 -1.5103877 -1.5078712 -1.5078712 -1.5047457 -1.5047457 -1.5045996 -1.5045996 -1.5021581 -1.5021581 -1.5010469 -1.5010469 -1.4994796 -1.4994796 -1.4985424 -1.4985424 -1.4966830 -1.4966830 -0.0814026 -0.0814026 0.0590517 0.0590517 0.2395337 0.2395337 0.3222889 0.3222889 0.4102267 0.4102267 0.4425735 0.4425735 0.4538809 0.4538809 0.4870135 0.4870135 0.5358545 0.5358545 0.6524930 0.6524930 0.7038867 0.7038867 0.7448872 0.7448872 0.7992299 0.7992299 0.9104015 0.9104015 1.1168413 1.1168413 1.2519362 1.2519362 1.3423876 1.3423876 1.3627214 1.3627214 1.4236052 1.4236052 1.5295614 1.5295614 1.6094443 1.6094443 1.6323577 1.6323577 1.6844998 1.6844998 1.7093289 1.7093289 1.8248476 1.8248476 1.8751784 1.8751784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.12950 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045415 -6.5045415 -6.5045170 -6.5045170 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120457 -1.5120457 -1.5103889 -1.5103889 -1.5078709 -1.5078709 -1.5047475 -1.5047475 -1.5045990 -1.5045990 -1.5021566 -1.5021566 -1.5010470 -1.5010470 -1.4994796 -1.4994796 -1.4985425 -1.4985425 -1.4966830 -1.4966830 -0.0813627 -0.0813627 0.0589777 0.0589777 0.2393992 0.2393992 0.3224836 0.3224836 0.4102135 0.4102135 0.4425515 0.4425515 0.4539571 0.4539571 0.4870437 0.4870437 0.5358002 0.5358002 0.6524668 0.6524668 0.7036962 0.7036962 0.7449327 0.7449327 0.7994923 0.7994923 0.9107559 0.9107559 1.1160084 1.1160084 1.2514867 1.2514867 1.3424865 1.3424865 1.3629628 1.3629628 1.4236347 1.4236347 1.5292846 1.5292846 1.6097120 1.6097120 1.6324506 1.6324506 1.6846266 1.6846266 1.7101060 1.7101060 1.8252111 1.8252111 1.8754207 1.8754207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13063 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045416 -6.5045416 -6.5045169 -6.5045169 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120451 -1.5120451 -1.5103902 -1.5103902 -1.5078706 -1.5078706 -1.5047493 -1.5047493 -1.5045984 -1.5045984 -1.5021551 -1.5021551 -1.5010470 -1.5010470 -1.4994796 -1.4994796 -1.4985425 -1.4985425 -1.4966831 -1.4966831 -0.0813225 -0.0813225 0.0589033 0.0589033 0.2392646 0.2392646 0.3226787 0.3226787 0.4102000 0.4102000 0.4425292 0.4425292 0.4540335 0.4540335 0.4870743 0.4870743 0.5357457 0.5357457 0.6524405 0.6524405 0.7035060 0.7035060 0.7449765 0.7449765 0.7997576 0.7997576 0.9111127 0.9111127 1.1151765 1.1151765 1.2510317 1.2510317 1.3425349 1.3425349 1.3632543 1.3632543 1.4236647 1.4236647 1.5290112 1.5290112 1.6099674 1.6099674 1.6325521 1.6325521 1.6847555 1.6847555 1.7108881 1.7108881 1.8255767 1.8255767 1.8756649 1.8756649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13176 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045416 -6.5045416 -6.5045169 -6.5045169 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120446 -1.5120446 -1.5103914 -1.5103914 -1.5078702 -1.5078702 -1.5047510 -1.5047510 -1.5045977 -1.5045977 -1.5021536 -1.5021536 -1.5010470 -1.5010470 -1.4994795 -1.4994795 -1.4985426 -1.4985426 -1.4966831 -1.4966831 -0.0812819 -0.0812819 0.0588282 0.0588282 0.2391299 0.2391299 0.3228743 0.3228743 0.4101865 0.4101865 0.4425069 0.4425069 0.4541102 0.4541102 0.4871055 0.4871055 0.5356911 0.5356911 0.6524141 0.6524141 0.7033162 0.7033162 0.7450184 0.7450184 0.8000258 0.8000258 0.9114717 0.9114717 1.1143456 1.1143456 1.2505711 1.2505711 1.3425339 1.3425339 1.3635944 1.3635944 1.4236950 1.4236950 1.5287411 1.5287411 1.6102099 1.6102099 1.6326626 1.6326626 1.6848866 1.6848866 1.7116750 1.7116750 1.8259442 1.8259442 1.8759108 1.8759108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13288 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045417 -6.5045417 -6.5045168 -6.5045168 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120440 -1.5120440 -1.5103926 -1.5103926 -1.5078699 -1.5078699 -1.5047528 -1.5047528 -1.5045971 -1.5045971 -1.5021521 -1.5021521 -1.5010470 -1.5010470 -1.4994795 -1.4994795 -1.4985427 -1.4985427 -1.4966831 -1.4966831 -0.0812411 -0.0812411 0.0587526 0.0587526 0.2389952 0.2389952 0.3230705 0.3230705 0.4101727 0.4101727 0.4424843 0.4424843 0.4541872 0.4541872 0.4871372 0.4871372 0.5356363 0.5356363 0.6523876 0.6523876 0.7031268 0.7031268 0.7450584 0.7450584 0.8002967 0.8002967 0.9118330 0.9118330 1.1135157 1.1135157 1.2501052 1.2501052 1.3424854 1.3424854 1.3639812 1.3639812 1.4237259 1.4237259 1.5284744 1.5284744 1.6104393 1.6104393 1.6327824 1.6327824 1.6850204 1.6850204 1.7124664 1.7124664 1.8263137 1.8263137 1.8761585 1.8761585 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13401 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045418 -6.5045418 -6.5045167 -6.5045167 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120434 -1.5120434 -1.5103938 -1.5103938 -1.5078696 -1.5078696 -1.5047546 -1.5047546 -1.5045965 -1.5045965 -1.5021506 -1.5021506 -1.5010471 -1.5010471 -1.4994795 -1.4994795 -1.4985427 -1.4985427 -1.4966831 -1.4966831 -0.0812000 -0.0812000 0.0586765 0.0586765 0.2388603 0.2388603 0.3232671 0.3232671 0.4101588 0.4101588 0.4424616 0.4424616 0.4542644 0.4542644 0.4871694 0.4871694 0.5355815 0.5355815 0.6523610 0.6523610 0.7029377 0.7029377 0.7450967 0.7450967 0.8005705 0.8005705 0.9121966 0.9121966 1.1126867 1.1126867 1.2496340 1.2496340 1.3423917 1.3423917 1.3644123 1.3644123 1.4237572 1.4237572 1.5282113 1.5282113 1.6106550 1.6106550 1.6329117 1.6329117 1.6851571 1.6851571 1.7132622 1.7132622 1.8266851 1.8266851 1.8764079 1.8764079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13514 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045419 -6.5045419 -6.5045166 -6.5045166 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120428 -1.5120428 -1.5103950 -1.5103950 -1.5078693 -1.5078693 -1.5047564 -1.5047564 -1.5045958 -1.5045958 -1.5021490 -1.5021490 -1.5010471 -1.5010471 -1.4994794 -1.4994794 -1.4985428 -1.4985428 -1.4966832 -1.4966832 -0.0811585 -0.0811585 0.0585998 0.0585998 0.2387255 0.2387255 0.3234641 0.3234641 0.4101447 0.4101447 0.4424388 0.4424388 0.4543418 0.4543418 0.4872021 0.4872021 0.5355266 0.5355266 0.6523342 0.6523342 0.7027491 0.7027491 0.7451331 0.7451331 0.8008471 0.8008471 0.9125624 0.9125624 1.1118589 1.1118589 1.2491577 1.2491577 1.3422557 1.3422557 1.3648847 1.3648847 1.4237891 1.4237891 1.5279516 1.5279516 1.6108570 1.6108570 1.6330507 1.6330507 1.6852968 1.6852968 1.7140621 1.7140621 1.8270585 1.8270585 1.8766591 1.8766591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13626 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142198 -6.5142198 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045419 -6.5045419 -6.5045165 -6.5045165 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120422 -1.5120422 -1.5103963 -1.5103963 -1.5078689 -1.5078689 -1.5047582 -1.5047582 -1.5045952 -1.5045952 -1.5021475 -1.5021475 -1.5010471 -1.5010471 -1.4994794 -1.4994794 -1.4985428 -1.4985428 -1.4966832 -1.4966832 -0.0811168 -0.0811168 0.0585226 0.0585226 0.2385905 0.2385905 0.3236616 0.3236616 0.4101304 0.4101304 0.4424158 0.4424158 0.4544195 0.4544195 0.4872354 0.4872354 0.5354715 0.5354715 0.6523073 0.6523073 0.7025607 0.7025607 0.7451678 0.7451678 0.8011264 0.8011264 0.9129303 0.9129303 1.1110320 1.1110320 1.2486764 1.2486764 1.3420800 1.3420800 1.3653956 1.3653956 1.4238215 1.4238215 1.5276955 1.5276955 1.6110448 1.6110448 1.6331994 1.6331994 1.6854399 1.6854399 1.7148660 1.7148660 1.8274338 1.8274338 1.8769120 1.8769120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13739 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045420 -6.5045420 -6.5045165 -6.5045165 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120416 -1.5120416 -1.5103975 -1.5103975 -1.5078686 -1.5078686 -1.5047600 -1.5047600 -1.5045946 -1.5045946 -1.5021459 -1.5021459 -1.5010471 -1.5010471 -1.4994793 -1.4994793 -1.4985429 -1.4985429 -1.4966832 -1.4966832 -0.0810747 -0.0810747 0.0584449 0.0584449 0.2384556 0.2384556 0.3238595 0.3238595 0.4101160 0.4101160 0.4423927 0.4423927 0.4544974 0.4544974 0.4872692 0.4872692 0.5354164 0.5354164 0.6522803 0.6522803 0.7023728 0.7023728 0.7452008 0.7452008 0.8014085 0.8014085 0.9133005 0.9133005 1.1102063 1.1102063 1.2481902 1.2481902 1.3418678 1.3418678 1.3659418 1.3659418 1.4238545 1.4238545 1.5274430 1.5274430 1.6112183 1.6112183 1.6333581 1.6333581 1.6855866 1.6855866 1.7156737 1.7156737 1.8278110 1.8278110 1.8771667 1.8771667 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13851 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045421 -6.5045421 -6.5045164 -6.5045164 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120410 -1.5120410 -1.5103988 -1.5103988 -1.5078683 -1.5078683 -1.5047618 -1.5047618 -1.5045939 -1.5045939 -1.5021443 -1.5021443 -1.5010472 -1.5010472 -1.4994793 -1.4994793 -1.4985429 -1.4985429 -1.4966832 -1.4966832 -0.0810324 -0.0810324 0.0583666 0.0583666 0.2383206 0.2383206 0.3240578 0.3240578 0.4101014 0.4101014 0.4423694 0.4423694 0.4545754 0.4545754 0.4873036 0.4873036 0.5353612 0.5353612 0.6522533 0.6522533 0.7021852 0.7021852 0.7452320 0.7452320 0.8016934 0.8016934 0.9136729 0.9136729 1.1093816 1.1093816 1.2476991 1.2476991 1.3416220 1.3416220 1.3665203 1.3665203 1.4238882 1.4238882 1.5271942 1.5271942 1.6113773 1.6113773 1.6335266 1.6335266 1.6857372 1.6857372 1.7164851 1.7164851 1.8281901 1.8281901 1.8774231 1.8774231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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) : 0.1 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.13964 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045422 -6.5045422 -6.5045163 -6.5045163 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120403 -1.5120403 -1.5104000 -1.5104000 -1.5078679 -1.5078679 -1.5047637 -1.5047637 -1.5045933 -1.5045933 -1.5021427 -1.5021427 -1.5010472 -1.5010472 -1.4994793 -1.4994793 -1.4985430 -1.4985430 -1.4966833 -1.4966833 -0.0809897 -0.0809897 0.0582879 0.0582879 0.2381857 0.2381857 0.3242565 0.3242565 0.4100866 0.4100866 0.4423460 0.4423460 0.4546537 0.4546537 0.4873385 0.4873385 0.5353060 0.5353060 0.6522261 0.6522261 0.7019979 0.7019979 0.7452616 0.7452616 0.8019810 0.8019810 0.9140475 0.9140475 1.1085581 1.1085581 1.2472033 1.2472033 1.3413455 1.3413455 1.3671280 1.3671280 1.4239225 1.4239225 1.5269490 1.5269490 1.6115219 1.6115219 1.6337050 1.6337050 1.6858917 1.6858917 1.7173000 1.7173000 1.8285710 1.8285710 1.8776811 1.8776811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14077 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045422 -6.5045422 -6.5045162 -6.5045162 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120397 -1.5120397 -1.5104013 -1.5104013 -1.5078676 -1.5078676 -1.5047655 -1.5047655 -1.5045926 -1.5045926 -1.5021412 -1.5021412 -1.5010472 -1.5010472 -1.4994792 -1.4994792 -1.4985430 -1.4985430 -1.4966833 -1.4966833 -0.0809468 -0.0809468 0.0582085 0.0582085 0.2380507 0.2380507 0.3244556 0.3244556 0.4100717 0.4100717 0.4423224 0.4423224 0.4547321 0.4547321 0.4873739 0.4873739 0.5352507 0.5352507 0.6521988 0.6521988 0.7018110 0.7018110 0.7452894 0.7452894 0.8022713 0.8022713 0.9144242 0.9144242 1.1077356 1.1077356 1.2467028 1.2467028 1.3410408 1.3410408 1.3677622 1.3677622 1.4239575 1.4239575 1.5267076 1.5267076 1.6116518 1.6116518 1.6338931 1.6338931 1.6860505 1.6860505 1.7181182 1.7181182 1.8289538 1.8289538 1.8779409 1.8779409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14189 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045423 -6.5045423 -6.5045161 -6.5045161 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120391 -1.5120391 -1.5104025 -1.5104025 -1.5078673 -1.5078673 -1.5047673 -1.5047673 -1.5045919 -1.5045919 -1.5021396 -1.5021396 -1.5010472 -1.5010472 -1.4994792 -1.4994792 -1.4985431 -1.4985431 -1.4966833 -1.4966833 -0.0809036 -0.0809036 0.0581287 0.0581287 0.2379157 0.2379157 0.3246551 0.3246551 0.4100565 0.4100565 0.4422986 0.4422986 0.4548107 0.4548107 0.4874099 0.4874099 0.5351954 0.5351954 0.6521714 0.6521714 0.7016245 0.7016245 0.7453156 0.7453156 0.8025643 0.8025643 0.9148031 0.9148031 1.1069143 1.1069143 1.2461978 1.2461978 1.3407106 1.3407106 1.3684202 1.3684202 1.4239933 1.4239933 1.5264700 1.5264700 1.6117673 1.6117673 1.6340907 1.6340907 1.6862138 1.6862138 1.7189396 1.7189396 1.8293385 1.8293385 1.8782024 1.8782024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14302 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045424 -6.5045424 -6.5045161 -6.5045161 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120385 -1.5120385 -1.5104038 -1.5104038 -1.5078669 -1.5078669 -1.5047692 -1.5047692 -1.5045913 -1.5045913 -1.5021380 -1.5021380 -1.5010472 -1.5010472 -1.4994791 -1.4994791 -1.4985431 -1.4985431 -1.4966833 -1.4966833 -0.0808600 -0.0808600 0.0580483 0.0580483 0.2377808 0.2377808 0.3248549 0.3248549 0.4100413 0.4100413 0.4422747 0.4422747 0.4548894 0.4548894 0.4874465 0.4874465 0.5351400 0.5351400 0.6521439 0.6521439 0.7014383 0.7014383 0.7453401 0.7453401 0.8028600 0.8028600 0.9151841 0.9151841 1.1060941 1.1060941 1.2456884 1.2456884 1.3403572 1.3403572 1.3690997 1.3690997 1.4240299 1.4240299 1.5262362 1.5262362 1.6118682 1.6118682 1.6342978 1.6342978 1.6863818 1.6863818 1.7197642 1.7197642 1.8297249 1.8297249 1.8784656 1.8784656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14414 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045425 -6.5045425 -6.5045160 -6.5045160 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120378 -1.5120378 -1.5104051 -1.5104051 -1.5078666 -1.5078666 -1.5047710 -1.5047710 -1.5045906 -1.5045906 -1.5021363 -1.5021363 -1.5010472 -1.5010472 -1.4994791 -1.4994791 -1.4985431 -1.4985431 -1.4966833 -1.4966833 -0.0808162 -0.0808162 0.0579675 0.0579675 0.2376459 0.2376459 0.3250550 0.3250550 0.4100258 0.4100258 0.4422507 0.4422507 0.4549683 0.4549683 0.4874836 0.4874836 0.5350847 0.5350847 0.6521163 0.6521163 0.7012525 0.7012525 0.7453630 0.7453630 0.8031583 0.8031583 0.9155672 0.9155672 1.1052751 1.1052751 1.2451746 1.2451746 1.3399827 1.3399827 1.3697983 1.3697983 1.4240673 1.4240673 1.5260062 1.5260062 1.6119549 1.6119549 1.6345139 1.6345139 1.6865546 1.6865546 1.7205917 1.7205917 1.8301131 1.8301131 1.8787305 1.8787305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14527 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116621 -6.5116621 -6.5045425 -6.5045425 -6.5045159 -6.5045159 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771133 -3.2771133 -3.2564183 -3.2564183 -1.5120372 -1.5120372 -1.5104064 -1.5104064 -1.5078662 -1.5078662 -1.5047728 -1.5047728 -1.5045899 -1.5045899 -1.5021347 -1.5021347 -1.5010472 -1.5010472 -1.4994790 -1.4994790 -1.4985432 -1.4985432 -1.4966833 -1.4966833 -0.0807721 -0.0807721 0.0578861 0.0578861 0.2375111 0.2375111 0.3252555 0.3252555 0.4100102 0.4100102 0.4422265 0.4422265 0.4550473 0.4550473 0.4875213 0.4875213 0.5350293 0.5350293 0.6520886 0.6520886 0.7010671 0.7010671 0.7453844 0.7453844 0.8034593 0.8034593 0.9159524 0.9159524 1.1044573 1.1044573 1.2446565 1.2446565 1.3395889 1.3395889 1.3705142 1.3705142 1.4241056 1.4241056 1.5257801 1.5257801 1.6120274 1.6120274 1.6347387 1.6347387 1.6867326 1.6867326 1.7214221 1.7214221 1.8305031 1.8305031 1.8789971 1.8789971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14640 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045431 -6.5045431 -6.5045172 -6.5045172 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120431 -1.5120431 -1.5104120 -1.5104120 -1.5078663 -1.5078663 -1.5047751 -1.5047751 -1.5045938 -1.5045938 -1.5021332 -1.5021332 -1.5010473 -1.5010473 -1.4994809 -1.4994809 -1.4986102 -1.4986102 -1.4966844 -1.4966844 -0.0807277 -0.0807277 0.0578042 0.0578042 0.2373763 0.2373763 0.3254562 0.3254562 0.4099939 0.4099939 0.4422018 0.4422018 0.4551263 0.4551263 0.4875596 0.4875596 0.5349736 0.5349736 0.6520608 0.6520608 0.7008791 0.7008791 0.7454040 0.7454040 0.8037627 0.8037627 0.9163395 0.9163395 1.1036405 1.1036405 1.2441341 1.2441341 1.3391773 1.3391773 1.3712388 1.3712388 1.4241449 1.4241449 1.5255578 1.5255578 1.6120851 1.6120851 1.6349609 1.6349609 1.6868946 1.6868946 1.7222488 1.7222488 1.8308946 1.8308946 1.8792650 1.8792650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14752 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045432 -6.5045432 -6.5045171 -6.5045171 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120425 -1.5120425 -1.5104133 -1.5104133 -1.5078659 -1.5078659 -1.5047770 -1.5047770 -1.5045932 -1.5045932 -1.5021316 -1.5021316 -1.5010473 -1.5010473 -1.4994809 -1.4994809 -1.4986104 -1.4986104 -1.4966844 -1.4966844 -0.0806830 -0.0806830 0.0577218 0.0577218 0.2372416 0.2372416 0.3256573 0.3256573 0.4099780 0.4099780 0.4421773 0.4421773 0.4552055 0.4552055 0.4875984 0.4875984 0.5349182 0.5349182 0.6520330 0.6520330 0.7006943 0.7006943 0.7454222 0.7454222 0.8040689 0.8040689 0.9167289 0.9167289 1.1028250 1.1028250 1.2436077 1.2436077 1.3387501 1.3387501 1.3719836 1.3719836 1.4241851 1.4241851 1.5253395 1.5253395 1.6121299 1.6121299 1.6352025 1.6352025 1.6870829 1.6870829 1.7230847 1.7230847 1.8312882 1.8312882 1.8795349 1.8795349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14865 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142199 -6.5142199 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045433 -6.5045433 -6.5045171 -6.5045171 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120418 -1.5120418 -1.5104146 -1.5104146 -1.5078656 -1.5078656 -1.5047789 -1.5047789 -1.5045925 -1.5045925 -1.5021300 -1.5021300 -1.5010473 -1.5010473 -1.4994808 -1.4994808 -1.4986107 -1.4986107 -1.4966844 -1.4966844 -0.0806380 -0.0806380 0.0576389 0.0576389 0.2371070 0.2371070 0.3258586 0.3258586 0.4099619 0.4099619 0.4421527 0.4421527 0.4552848 0.4552848 0.4876378 0.4876378 0.5348629 0.5348629 0.6520050 0.6520050 0.7005099 0.7005099 0.7454389 0.7454389 0.8043777 0.8043777 0.9171203 0.9171203 1.1020108 1.1020108 1.2430773 1.2430773 1.3383083 1.3383083 1.3727406 1.3727406 1.4242264 1.4242264 1.5251253 1.5251253 1.6121613 1.6121613 1.6354516 1.6354516 1.6872768 1.6872768 1.7239231 1.7239231 1.8316834 1.8316834 1.8798064 1.8798064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.14977 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045434 -6.5045434 -6.5045170 -6.5045170 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120412 -1.5120412 -1.5104159 -1.5104159 -1.5078652 -1.5078652 -1.5047808 -1.5047808 -1.5045918 -1.5045918 -1.5021283 -1.5021283 -1.5010473 -1.5010473 -1.4994808 -1.4994808 -1.4986109 -1.4986109 -1.4966844 -1.4966844 -0.0805928 -0.0805928 0.0575554 0.0575554 0.2369724 0.2369724 0.3260602 0.3260602 0.4099456 0.4099456 0.4421279 0.4421279 0.4553642 0.4553642 0.4876778 0.4876778 0.5348077 0.5348077 0.6519770 0.6519770 0.7003258 0.7003258 0.7454541 0.7454541 0.8046890 0.8046890 0.9175138 0.9175138 1.1011978 1.1011978 1.2425429 1.2425429 1.3378531 1.3378531 1.3735084 1.3735084 1.4242688 1.4242688 1.5249151 1.5249151 1.6121797 1.6121797 1.6357078 1.6357078 1.6874766 1.6874766 1.7247641 1.7247641 1.8320804 1.8320804 1.8800796 1.8800796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15090 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045434 -6.5045434 -6.5045169 -6.5045169 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120405 -1.5120405 -1.5104172 -1.5104172 -1.5078648 -1.5078648 -1.5047826 -1.5047826 -1.5045911 -1.5045911 -1.5021266 -1.5021266 -1.5010473 -1.5010473 -1.4994807 -1.4994807 -1.4986112 -1.4986112 -1.4966844 -1.4966844 -0.0805472 -0.0805472 0.0574715 0.0574715 0.2368380 0.2368380 0.3262621 0.3262621 0.4099291 0.4099291 0.4421030 0.4421030 0.4554437 0.4554437 0.4877184 0.4877184 0.5347525 0.5347525 0.6519489 0.6519489 0.7001421 0.7001421 0.7454677 0.7454677 0.8050028 0.8050028 0.9179093 0.9179093 1.1003861 1.1003861 1.2420046 1.2420046 1.3373856 1.3373856 1.3742858 1.3742858 1.4243124 1.4243124 1.5247089 1.5247089 1.6121854 1.6121854 1.6359705 1.6359705 1.6876824 1.6876824 1.7256073 1.7256073 1.8324790 1.8324790 1.8803544 1.8803544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15203 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045435 -6.5045435 -6.5045168 -6.5045168 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120398 -1.5120398 -1.5104186 -1.5104186 -1.5078645 -1.5078645 -1.5047845 -1.5047845 -1.5045904 -1.5045904 -1.5021250 -1.5021250 -1.5010473 -1.5010473 -1.4994806 -1.4994806 -1.4986114 -1.4986114 -1.4966844 -1.4966844 -0.0805014 -0.0805014 0.0573871 0.0573871 0.2367037 0.2367037 0.3264642 0.3264642 0.4099125 0.4099125 0.4420780 0.4420780 0.4555232 0.4555232 0.4877595 0.4877595 0.5346973 0.5346973 0.6519207 0.6519207 0.6999588 0.6999588 0.7454799 0.7454799 0.8053192 0.8053192 0.9183068 0.9183068 1.0995757 1.0995757 1.2414625 1.2414625 1.3369067 1.3369067 1.3750718 1.3750718 1.4243573 1.4243573 1.5245069 1.5245069 1.6121788 1.6121788 1.6362393 1.6362393 1.6878944 1.6878944 1.7264529 1.7264529 1.8328794 1.8328794 1.8806308 1.8806308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15315 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045436 -6.5045436 -6.5045168 -6.5045168 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120392 -1.5120392 -1.5104199 -1.5104199 -1.5078641 -1.5078641 -1.5047864 -1.5047864 -1.5045897 -1.5045897 -1.5021233 -1.5021233 -1.5010473 -1.5010473 -1.4994806 -1.4994806 -1.4986116 -1.4986116 -1.4966844 -1.4966844 -0.0804553 -0.0804553 0.0573022 0.0573022 0.2365695 0.2365695 0.3266666 0.3266666 0.4098957 0.4098957 0.4420528 0.4420528 0.4556027 0.4556027 0.4878013 0.4878013 0.5346423 0.5346423 0.6518924 0.6518924 0.6997757 0.6997757 0.7454907 0.7454907 0.8056381 0.8056381 0.9187064 0.9187064 1.0987665 1.0987665 1.2409167 1.2409167 1.3364175 1.3364175 1.3758653 1.3758653 1.4244035 1.4244035 1.5243089 1.5243089 1.6121603 1.6121603 1.6365137 1.6365137 1.6881128 1.6881128 1.7273006 1.7273006 1.8332814 1.8332814 1.8809089 1.8809089 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15428 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045436 -6.5045436 -6.5045167 -6.5045167 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120385 -1.5120385 -1.5104212 -1.5104212 -1.5078637 -1.5078637 -1.5047883 -1.5047883 -1.5045890 -1.5045890 -1.5021216 -1.5021216 -1.5010473 -1.5010473 -1.4994805 -1.4994805 -1.4986119 -1.4986119 -1.4966844 -1.4966844 -0.0804089 -0.0804089 0.0572168 0.0572168 0.2364354 0.2364354 0.3268692 0.3268692 0.4098787 0.4098787 0.4420274 0.4420274 0.4556823 0.4556823 0.4878436 0.4878436 0.5345873 0.5345873 0.6518640 0.6518640 0.6995930 0.6995930 0.7455001 0.7455001 0.8059594 0.8059594 0.9191079 0.9191079 1.0979586 1.0979586 1.2403672 1.2403672 1.3359185 1.3359185 1.3766654 1.3766654 1.4244511 1.4244511 1.5241152 1.5241152 1.6121303 1.6121303 1.6367931 1.6367931 1.6883378 1.6883378 1.7281505 1.7281505 1.8336851 1.8336851 1.8811886 1.8811886 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15541 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045437 -6.5045437 -6.5045166 -6.5045166 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120378 -1.5120378 -1.5104226 -1.5104226 -1.5078634 -1.5078634 -1.5047902 -1.5047902 -1.5045883 -1.5045883 -1.5021199 -1.5021199 -1.5010473 -1.5010473 -1.4994805 -1.4994805 -1.4986121 -1.4986121 -1.4966844 -1.4966844 -0.0803622 -0.0803622 0.0571310 0.0571310 0.2363015 0.2363015 0.3270720 0.3270720 0.4098616 0.4098616 0.4420019 0.4420019 0.4557618 0.4557618 0.4878865 0.4878865 0.5345325 0.5345325 0.6518356 0.6518356 0.6994107 0.6994107 0.7455080 0.7455080 0.8062832 0.8062832 0.9195114 0.9195114 1.0971520 1.0971520 1.2398141 1.2398141 1.3354106 1.3354106 1.3774713 1.3774713 1.4245002 1.4245002 1.5239256 1.5239256 1.6120891 1.6120891 1.6370769 1.6370769 1.6885695 1.6885695 1.7290025 1.7290025 1.8340904 1.8340904 1.8814698 1.8814698 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15653 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045438 -6.5045438 -6.5045165 -6.5045165 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120371 -1.5120371 -1.5104239 -1.5104239 -1.5078630 -1.5078630 -1.5047921 -1.5047921 -1.5045876 -1.5045876 -1.5021182 -1.5021182 -1.5010473 -1.5010473 -1.4994804 -1.4994804 -1.4986124 -1.4986124 -1.4966844 -1.4966844 -0.0803153 -0.0803153 0.0570446 0.0570446 0.2361677 0.2361677 0.3272750 0.3272750 0.4098443 0.4098443 0.4419763 0.4419763 0.4558414 0.4558414 0.4879301 0.4879301 0.5344777 0.5344777 0.6518071 0.6518071 0.6992287 0.6992287 0.7455146 0.7455146 0.8066095 0.8066095 0.9199168 0.9199168 1.0963467 1.0963467 1.2392574 1.2392574 1.3348943 1.3348943 1.3782822 1.3782822 1.4245509 1.4245509 1.5237402 1.5237402 1.6120372 1.6120372 1.6373646 1.6373646 1.6888081 1.6888081 1.7298564 1.7298564 1.8344973 1.8344973 1.8817527 1.8817527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15766 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045439 -6.5045439 -6.5045165 -6.5045165 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120365 -1.5120365 -1.5104252 -1.5104252 -1.5078626 -1.5078626 -1.5047940 -1.5047940 -1.5045869 -1.5045869 -1.5021165 -1.5021165 -1.5010473 -1.5010473 -1.4994803 -1.4994803 -1.4986126 -1.4986126 -1.4966844 -1.4966844 -0.0802680 -0.0802680 0.0569578 0.0569578 0.2360340 0.2360340 0.3274781 0.3274781 0.4098269 0.4098269 0.4419505 0.4419505 0.4559210 0.4559210 0.4879742 0.4879742 0.5344231 0.5344231 0.6517785 0.6517785 0.6990470 0.6990470 0.7455199 0.7455199 0.8069382 0.8069382 0.9203242 0.9203242 1.0955428 1.0955428 1.2386973 1.2386973 1.3343703 1.3343703 1.3790974 1.3790974 1.4246033 1.4246033 1.5235591 1.5235591 1.6119751 1.6119751 1.6376557 1.6376557 1.6890538 1.6890538 1.7307122 1.7307122 1.8349058 1.8349058 1.8820372 1.8820372 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15878 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045439 -6.5045439 -6.5045164 -6.5045164 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120358 -1.5120358 -1.5104266 -1.5104266 -1.5078622 -1.5078622 -1.5047959 -1.5047959 -1.5045862 -1.5045862 -1.5021148 -1.5021148 -1.5010473 -1.5010473 -1.4994803 -1.4994803 -1.4986128 -1.4986128 -1.4966844 -1.4966844 -0.0802205 -0.0802205 0.0568704 0.0568704 0.2359006 0.2359006 0.3276815 0.3276815 0.4098093 0.4098093 0.4419246 0.4419246 0.4560005 0.4560005 0.4880189 0.4880189 0.5343687 0.5343687 0.6517499 0.6517499 0.6988657 0.6988657 0.7455238 0.7455238 0.8072692 0.8072692 0.9207336 0.9207336 1.0947402 1.0947402 1.2381338 1.2381338 1.3338389 1.3338389 1.3799162 1.3799162 1.4246575 1.4246575 1.5233823 1.5233823 1.6119030 1.6119030 1.6379497 1.6379497 1.6893066 1.6893066 1.7315699 1.7315699 1.8353159 1.8353159 1.8823232 1.8823232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.15991 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045440 -6.5045440 -6.5045163 -6.5045163 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120351 -1.5120351 -1.5104279 -1.5104279 -1.5078619 -1.5078619 -1.5047978 -1.5047978 -1.5045855 -1.5045855 -1.5021131 -1.5021131 -1.5010473 -1.5010473 -1.4994802 -1.4994802 -1.4986131 -1.4986131 -1.4966844 -1.4966844 -0.0801727 -0.0801727 0.0567827 0.0567827 0.2357673 0.2357673 0.3278850 0.3278850 0.4097915 0.4097915 0.4418985 0.4418985 0.4560800 0.4560800 0.4880642 0.4880642 0.5343144 0.5343144 0.6517212 0.6517212 0.6986847 0.6986847 0.7455264 0.7455264 0.8076026 0.8076026 0.9211448 0.9211448 1.0939390 1.0939390 1.2375670 1.2375670 1.3333007 1.3333007 1.3807381 1.3807381 1.4247136 1.4247136 1.5232098 1.5232098 1.6118214 1.6118214 1.6382459 1.6382459 1.6895668 1.6895668 1.7324294 1.7324294 1.8357276 1.8357276 1.8826108 1.8826108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16104 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045441 -6.5045441 -6.5045162 -6.5045162 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120344 -1.5120344 -1.5104293 -1.5104293 -1.5078615 -1.5078615 -1.5047997 -1.5047997 -1.5045848 -1.5045848 -1.5021114 -1.5021114 -1.5010473 -1.5010473 -1.4994801 -1.4994801 -1.4986133 -1.4986133 -1.4966844 -1.4966844 -0.0801247 -0.0801247 0.0566944 0.0566944 0.2356342 0.2356342 0.3280886 0.3280886 0.4097735 0.4097735 0.4418723 0.4418723 0.4561595 0.4561595 0.4881102 0.4881102 0.5342602 0.5342602 0.6516924 0.6516924 0.6985040 0.6985040 0.7455277 0.7455277 0.8079384 0.8079384 0.9215580 0.9215580 1.0931392 1.0931392 1.2369968 1.2369968 1.3327560 1.3327560 1.3815624 1.3815624 1.4247717 1.4247717 1.5230417 1.5230417 1.6117307 1.6117307 1.6385440 1.6385440 1.6898345 1.6898345 1.7332905 1.7332905 1.8361409 1.8361409 1.8829000 1.8829000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16216 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045442 -6.5045442 -6.5045162 -6.5045162 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120337 -1.5120337 -1.5104307 -1.5104307 -1.5078611 -1.5078611 -1.5048016 -1.5048016 -1.5045841 -1.5045841 -1.5021097 -1.5021097 -1.5010472 -1.5010472 -1.4994801 -1.4994801 -1.4986135 -1.4986135 -1.4966844 -1.4966844 -0.0800764 -0.0800764 0.0566057 0.0566057 0.2355013 0.2355013 0.3282924 0.3282924 0.4097554 0.4097554 0.4418460 0.4418460 0.4562388 0.4562388 0.4881567 0.4881567 0.5342063 0.5342063 0.6516636 0.6516636 0.6983237 0.6983237 0.7455278 0.7455278 0.8082765 0.8082765 0.9219730 0.9219730 1.0923408 1.0923408 1.2364235 1.2364235 1.3322052 1.3322052 1.3823886 1.3823886 1.4248320 1.4248320 1.5228780 1.5228780 1.6116312 1.6116312 1.6388433 1.6388433 1.6901099 1.6901099 1.7341534 1.7341534 1.8365557 1.8365557 1.8831908 1.8831908 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16329 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045442 -6.5045442 -6.5045161 -6.5045161 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120329 -1.5120329 -1.5104320 -1.5104320 -1.5078607 -1.5078607 -1.5048035 -1.5048035 -1.5045834 -1.5045834 -1.5021079 -1.5021079 -1.5010472 -1.5010472 -1.4994800 -1.4994800 -1.4986138 -1.4986138 -1.4966844 -1.4966844 -0.0800278 -0.0800278 0.0565165 0.0565165 0.2353685 0.2353685 0.3284963 0.3284963 0.4097372 0.4097372 0.4418195 0.4418195 0.4563182 0.4563182 0.4882038 0.4882038 0.5341525 0.5341525 0.6516347 0.6516347 0.6981437 0.6981437 0.7455266 0.7455266 0.8086170 0.8086170 0.9223899 0.9223899 1.0915438 1.0915438 1.2358470 1.2358470 1.3316487 1.3316487 1.3832162 1.3832162 1.4248946 1.4248946 1.5227187 1.5227187 1.6115234 1.6115234 1.6391434 1.6391434 1.6903930 1.6903930 1.7350178 1.7350178 1.8369721 1.8369721 1.8834831 1.8834831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16441 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045443 -6.5045443 -6.5045160 -6.5045160 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120322 -1.5120322 -1.5104334 -1.5104334 -1.5078603 -1.5078603 -1.5048054 -1.5048054 -1.5045826 -1.5045826 -1.5021062 -1.5021062 -1.5010472 -1.5010472 -1.4994799 -1.4994799 -1.4986140 -1.4986140 -1.4966844 -1.4966844 -0.0799789 -0.0799789 0.0564268 0.0564268 0.2352360 0.2352360 0.3287004 0.3287004 0.4097188 0.4097188 0.4417929 0.4417929 0.4563974 0.4563974 0.4882516 0.4882516 0.5340990 0.5340990 0.6516057 0.6516057 0.6979640 0.6979640 0.7455242 0.7455242 0.8089597 0.8089597 0.9228087 0.9228087 1.0907481 1.0907481 1.2352674 1.2352674 1.3310868 1.3310868 1.3840447 1.3840447 1.4249596 1.4249596 1.5225638 1.5225638 1.6114076 1.6114076 1.6394439 1.6394439 1.6906840 1.6906840 1.7358838 1.7358838 1.8373900 1.8373900 1.8837769 1.8837769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16554 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045444 -6.5045444 -6.5045159 -6.5045159 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120315 -1.5120315 -1.5104348 -1.5104348 -1.5078599 -1.5078599 -1.5048073 -1.5048073 -1.5045819 -1.5045819 -1.5021044 -1.5021044 -1.5010472 -1.5010472 -1.4994798 -1.4994798 -1.4986142 -1.4986142 -1.4966844 -1.4966844 -0.0799298 -0.0799298 0.0563367 0.0563367 0.2351037 0.2351037 0.3289045 0.3289045 0.4097002 0.4097002 0.4417662 0.4417662 0.4564765 0.4564765 0.4882999 0.4882999 0.5340457 0.5340457 0.6515767 0.6515767 0.6977846 0.6977846 0.7455206 0.7455206 0.8093047 0.8093047 0.9232293 0.9232293 1.0899540 1.0899540 1.2346847 1.2346847 1.3305197 1.3305197 1.3848736 1.3848736 1.4250272 1.4250272 1.5224134 1.5224134 1.6112841 1.6112841 1.6397442 1.6397442 1.6909830 1.6909830 1.7367513 1.7367513 1.8378093 1.8378093 1.8840723 1.8840723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16667 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045444 -6.5045444 -6.5045158 -6.5045158 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120308 -1.5120308 -1.5104362 -1.5104362 -1.5078595 -1.5078595 -1.5048092 -1.5048092 -1.5045812 -1.5045812 -1.5021027 -1.5021027 -1.5010472 -1.5010472 -1.4994798 -1.4994798 -1.4986144 -1.4986144 -1.4966844 -1.4966844 -0.0798804 -0.0798804 0.0562462 0.0562462 0.2349717 0.2349717 0.3291087 0.3291087 0.4096814 0.4096814 0.4417393 0.4417393 0.4565555 0.4565555 0.4883489 0.4883489 0.5339927 0.5339927 0.6515476 0.6515476 0.6976056 0.6976056 0.7455159 0.7455159 0.8096519 0.8096519 0.9236518 0.9236518 1.0891612 1.0891612 1.2340991 1.2340991 1.3299476 1.3299476 1.3857025 1.3857025 1.4250975 1.4250975 1.5222675 1.5222675 1.6111534 1.6111534 1.6400440 1.6400440 1.6912902 1.6912902 1.7376202 1.7376202 1.8382302 1.8382302 1.8843692 1.8843692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16779 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045445 -6.5045445 -6.5045158 -6.5045158 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120300 -1.5120300 -1.5104375 -1.5104375 -1.5078591 -1.5078591 -1.5048111 -1.5048111 -1.5045805 -1.5045805 -1.5021009 -1.5021009 -1.5010472 -1.5010472 -1.4994797 -1.4994797 -1.4986147 -1.4986147 -1.4966844 -1.4966844 -0.0798308 -0.0798308 0.0561552 0.0561552 0.2348398 0.2348398 0.3293130 0.3293130 0.4096626 0.4096626 0.4417122 0.4417122 0.4566344 0.4566344 0.4883984 0.4883984 0.5339399 0.5339399 0.6515185 0.6515185 0.6974268 0.6974268 0.7455100 0.7455100 0.8100014 0.8100014 0.9240761 0.9240761 1.0883700 1.0883700 1.2335105 1.2335105 1.3293709 1.3293709 1.3865309 1.3865309 1.4251708 1.4251708 1.5221262 1.5221262 1.6110156 1.6110156 1.6403428 1.6403428 1.6916056 1.6916056 1.7384906 1.7384906 1.8386526 1.8386526 1.8846676 1.8846676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.16892 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045446 -6.5045446 -6.5045157 -6.5045157 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120293 -1.5120293 -1.5104389 -1.5104389 -1.5078587 -1.5078587 -1.5048130 -1.5048130 -1.5045798 -1.5045798 -1.5020992 -1.5020992 -1.5010471 -1.5010471 -1.4994796 -1.4994796 -1.4986149 -1.4986149 -1.4966843 -1.4966843 -0.0797808 -0.0797808 0.0560637 0.0560637 0.2347082 0.2347082 0.3295174 0.3295174 0.4096435 0.4096435 0.4416851 0.4416851 0.4567132 0.4567132 0.4884486 0.4884486 0.5338874 0.5338874 0.6514893 0.6514893 0.6972485 0.6972485 0.7455030 0.7455030 0.8103530 0.8103530 0.9245022 0.9245022 1.0875802 1.0875802 1.2329190 1.2329190 1.3287897 1.3287897 1.3873582 1.3873582 1.4252472 1.4252472 1.5219894 1.5219894 1.6108711 1.6108711 1.6406403 1.6406403 1.6919293 1.6919293 1.7393622 1.7393622 1.8390764 1.8390764 1.8849675 1.8849675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17005 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045447 -6.5045447 -6.5045156 -6.5045156 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120286 -1.5120286 -1.5104403 -1.5104403 -1.5078583 -1.5078583 -1.5048150 -1.5048150 -1.5045790 -1.5045790 -1.5020974 -1.5020974 -1.5010471 -1.5010471 -1.4994795 -1.4994795 -1.4986151 -1.4986151 -1.4966843 -1.4966843 -0.0797307 -0.0797307 0.0559718 0.0559718 0.2345769 0.2345769 0.3297219 0.3297219 0.4096243 0.4096243 0.4416578 0.4416578 0.4567917 0.4567917 0.4884993 0.4884993 0.5338351 0.5338351 0.6514601 0.6514601 0.6970704 0.6970704 0.7454948 0.7454948 0.8107069 0.8107069 0.9249301 0.9249301 1.0867919 1.0867919 1.2323247 1.2323247 1.3282041 1.3282041 1.3881842 1.3881842 1.4253270 1.4253270 1.5218573 1.5218573 1.6107202 1.6107202 1.6409360 1.6409360 1.6922614 1.6922614 1.7402352 1.7402352 1.8395017 1.8395017 1.8852689 1.8852689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17117 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045447 -6.5045447 -6.5045155 -6.5045155 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120278 -1.5120278 -1.5104417 -1.5104417 -1.5078579 -1.5078579 -1.5048169 -1.5048169 -1.5045783 -1.5045783 -1.5020956 -1.5020956 -1.5010471 -1.5010471 -1.4994794 -1.4994794 -1.4986153 -1.4986153 -1.4966843 -1.4966843 -0.0796802 -0.0796802 0.0558795 0.0558795 0.2344457 0.2344457 0.3299264 0.3299264 0.4096049 0.4096049 0.4416303 0.4416303 0.4568702 0.4568702 0.4885507 0.4885507 0.5337832 0.5337832 0.6514308 0.6514308 0.6968926 0.6968926 0.7454856 0.7454856 0.8110629 0.8110629 0.9253597 0.9253597 1.0860051 1.0860051 1.2317277 1.2317277 1.3276145 1.3276145 1.3890084 1.3890084 1.4254103 1.4254103 1.5217298 1.5217298 1.6105632 1.6105632 1.6412296 1.6412296 1.6926020 1.6926020 1.7411094 1.7411094 1.8399284 1.8399284 1.8855718 1.8855718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17230 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142200 -6.5142200 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045448 -6.5045448 -6.5045154 -6.5045154 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120271 -1.5120271 -1.5104431 -1.5104431 -1.5078575 -1.5078575 -1.5048188 -1.5048188 -1.5045776 -1.5045776 -1.5020938 -1.5020938 -1.5010471 -1.5010471 -1.4994793 -1.4994793 -1.4986155 -1.4986155 -1.4966843 -1.4966843 -0.0796296 -0.0796296 0.0557867 0.0557867 0.2343149 0.2343149 0.3301309 0.3301309 0.4095854 0.4095854 0.4416027 0.4416027 0.4569484 0.4569484 0.4886026 0.4886026 0.5337316 0.5337316 0.6514015 0.6514015 0.6967152 0.6967152 0.7454753 0.7454753 0.8114211 0.8114211 0.9257912 0.9257912 1.0852198 1.0852198 1.2311279 1.2311279 1.3270209 1.3270209 1.3898302 1.3898302 1.4254974 1.4254974 1.5216070 1.5216070 1.6104003 1.6104003 1.6415207 1.6415207 1.6929512 1.6929512 1.7419849 1.7419849 1.8403566 1.8403566 1.8858762 1.8858762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17342 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142219 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045449 -6.5045449 -6.5045154 -6.5045154 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120263 -1.5120263 -1.5104445 -1.5104445 -1.5078571 -1.5078571 -1.5048207 -1.5048207 -1.5045769 -1.5045769 -1.5020920 -1.5020920 -1.5010470 -1.5010470 -1.4994793 -1.4994793 -1.4986157 -1.4986157 -1.4966843 -1.4966843 -0.0795786 -0.0795786 0.0556935 0.0556935 0.2341843 0.2341843 0.3303355 0.3303355 0.4095658 0.4095658 0.4415750 0.4415750 0.4570265 0.4570265 0.4886552 0.4886552 0.5336803 0.5336803 0.6513721 0.6513721 0.6965380 0.6965380 0.7454640 0.7454640 0.8117813 0.8117813 0.9262243 0.9262243 1.0844361 1.0844361 1.2305254 1.2305254 1.3264234 1.3264234 1.3906492 1.3906492 1.4255885 1.4255885 1.5214889 1.5214889 1.6102319 1.6102319 1.6418091 1.6418091 1.6933091 1.6933091 1.7428615 1.7428615 1.8407861 1.8407861 1.8861821 1.8861821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17455 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045450 -6.5045450 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120256 -1.5120256 -1.5104459 -1.5104459 -1.5078567 -1.5078567 -1.5048226 -1.5048226 -1.5045762 -1.5045762 -1.5020903 -1.5020903 -1.5010470 -1.5010470 -1.4994792 -1.4994792 -1.4986160 -1.4986160 -1.4966842 -1.4966842 -0.0795274 -0.0795274 0.0555999 0.0555999 0.2340540 0.2340540 0.3305401 0.3305401 0.4095459 0.4095459 0.4415472 0.4415472 0.4571044 0.4571044 0.4887084 0.4887084 0.5336294 0.5336294 0.6513427 0.6513427 0.6963612 0.6963612 0.7454517 0.7454517 0.8121437 0.8121437 0.9266593 0.9266593 1.0836539 1.0836539 1.2299203 1.2299203 1.3258223 1.3258223 1.3914651 1.3914651 1.4256840 1.4256840 1.5213756 1.5213756 1.6100581 1.6100581 1.6420945 1.6420945 1.6936757 1.6936757 1.7437392 1.7437392 1.8412171 1.8412171 1.8864895 1.8864895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045450 -6.5045450 -6.5045152 -6.5045152 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120248 -1.5120248 -1.5104473 -1.5104473 -1.5078563 -1.5078563 -1.5048246 -1.5048246 -1.5045754 -1.5045754 -1.5020885 -1.5020885 -1.5010470 -1.5010470 -1.4994791 -1.4994791 -1.4986162 -1.4986162 -1.4966842 -1.4966842 -0.0794760 -0.0794760 0.0555058 0.0555058 0.2339240 0.2339240 0.3307447 0.3307447 0.4095260 0.4095260 0.4415192 0.4415192 0.4571820 0.4571820 0.4887621 0.4887621 0.5335788 0.5335788 0.6513132 0.6513132 0.6961847 0.6961847 0.7454383 0.7454383 0.8125082 0.8125082 0.9270959 0.9270959 1.0828733 1.0828733 1.2293127 1.2293127 1.3252177 1.3252177 1.3922773 1.3922773 1.4257841 1.4257841 1.5212670 1.5212670 1.6098792 1.6098792 1.6423765 1.6423765 1.6940509 1.6940509 1.7446180 1.7446180 1.8416495 1.8416495 1.8867983 1.8867983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17680 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045451 -6.5045451 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120240 -1.5120240 -1.5104487 -1.5104487 -1.5078559 -1.5078559 -1.5048265 -1.5048265 -1.5045747 -1.5045747 -1.5020867 -1.5020867 -1.5010469 -1.5010469 -1.4994790 -1.4994790 -1.4986164 -1.4986164 -1.4966842 -1.4966842 -0.0794243 -0.0794243 0.0554114 0.0554114 0.2337942 0.2337942 0.3309493 0.3309493 0.4095059 0.4095059 0.4414911 0.4414911 0.4572594 0.4572594 0.4888165 0.4888165 0.5335286 0.5335286 0.6512837 0.6512837 0.6960085 0.6960085 0.7454240 0.7454240 0.8128747 0.8128747 0.9275342 0.9275342 1.0820942 1.0820942 1.2287025 1.2287025 1.3246096 1.3246096 1.3930852 1.3930852 1.4258891 1.4258891 1.5211632 1.5211632 1.6096954 1.6096954 1.6426550 1.6426550 1.6944350 1.6944350 1.7454978 1.7454978 1.8420832 1.8420832 1.8871085 1.8871085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17793 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045452 -6.5045452 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120233 -1.5120233 -1.5104502 -1.5104502 -1.5078555 -1.5078555 -1.5048284 -1.5048284 -1.5045740 -1.5045740 -1.5020849 -1.5020849 -1.5010469 -1.5010469 -1.4994789 -1.4994789 -1.4986166 -1.4986166 -1.4966842 -1.4966842 -0.0793723 -0.0793723 0.0553165 0.0553165 0.2336648 0.2336648 0.3311539 0.3311539 0.4094856 0.4094856 0.4414628 0.4414628 0.4573366 0.4573366 0.4888714 0.4888714 0.5334788 0.5334788 0.6512542 0.6512542 0.6958325 0.6958325 0.7454087 0.7454087 0.8132433 0.8132433 0.9279743 0.9279743 1.0813168 1.0813168 1.2280898 1.2280898 1.3239983 1.3239983 1.3938886 1.3938886 1.4259993 1.4259993 1.5210644 1.5210644 1.6095069 1.6095069 1.6429297 1.6429297 1.6948279 1.6948279 1.7463787 1.7463787 1.8425183 1.8425183 1.8874202 1.8874202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17905 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045452 -6.5045452 -6.5045149 -6.5045149 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120225 -1.5120225 -1.5104516 -1.5104516 -1.5078551 -1.5078551 -1.5048303 -1.5048303 -1.5045732 -1.5045732 -1.5020830 -1.5020830 -1.5010468 -1.5010468 -1.4994788 -1.4994788 -1.4986168 -1.4986168 -1.4966841 -1.4966841 -0.0793201 -0.0793201 0.0552212 0.0552212 0.2335357 0.2335357 0.3313584 0.3313584 0.4094652 0.4094652 0.4414345 0.4414345 0.4574136 0.4574136 0.4889270 0.4889270 0.5334295 0.5334295 0.6512247 0.6512247 0.6956569 0.6956569 0.7453925 0.7453925 0.8136139 0.8136139 0.9284160 0.9284160 1.0805409 1.0805409 1.2274747 1.2274747 1.3233837 1.3233837 1.3946867 1.3946867 1.4261151 1.4261151 1.5209703 1.5209703 1.6093139 1.6093139 1.6432003 1.6432003 1.6952297 1.6952297 1.7472605 1.7472605 1.8429548 1.8429548 1.8877334 1.8877334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18018 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045453 -6.5045453 -6.5045149 -6.5045149 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120217 -1.5120217 -1.5104530 -1.5104530 -1.5078546 -1.5078546 -1.5048322 -1.5048322 -1.5045725 -1.5045725 -1.5020812 -1.5020812 -1.5010468 -1.5010468 -1.4994787 -1.4994787 -1.4986170 -1.4986170 -1.4966841 -1.4966841 -0.0792677 -0.0792677 0.0551255 0.0551255 0.2334068 0.2334068 0.3315630 0.3315630 0.4094446 0.4094446 0.4414059 0.4414059 0.4574902 0.4574902 0.4889831 0.4889831 0.5333805 0.5333805 0.6511951 0.6511951 0.6954816 0.6954816 0.7453753 0.7453753 0.8139865 0.8139865 0.9288594 0.9288594 1.0797667 1.0797667 1.2268571 1.2268571 1.3227660 1.3227660 1.3954792 1.3954792 1.4262370 1.4262370 1.5208813 1.5208813 1.6091166 1.6091166 1.6434667 1.6434667 1.6956402 1.6956402 1.7481432 1.7481432 1.8433926 1.8433926 1.8880479 1.8880479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18131 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045454 -6.5045454 -6.5045148 -6.5045148 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120209 -1.5120209 -1.5104544 -1.5104544 -1.5078542 -1.5078542 -1.5048342 -1.5048342 -1.5045718 -1.5045718 -1.5020794 -1.5020794 -1.5010468 -1.5010468 -1.4994786 -1.4994786 -1.4986172 -1.4986172 -1.4966841 -1.4966841 -0.0792150 -0.0792150 0.0550293 0.0550293 0.2332783 0.2332783 0.3317675 0.3317675 0.4094239 0.4094239 0.4413773 0.4413773 0.4575666 0.4575666 0.4890398 0.4890398 0.5333320 0.5333320 0.6511654 0.6511654 0.6953066 0.6953066 0.7453573 0.7453573 0.8143611 0.8143611 0.9293044 0.9293044 1.0789941 1.0789941 1.2262373 1.2262373 1.3221452 1.3221452 1.3962654 1.3962654 1.4263652 1.4263652 1.5207972 1.5207972 1.6089152 1.6089152 1.6437287 1.6437287 1.6960596 1.6960596 1.7490268 1.7490268 1.8438318 1.8438318 1.8883639 1.8883639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18243 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045455 -6.5045455 -6.5045147 -6.5045147 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120201 -1.5120201 -1.5104559 -1.5104559 -1.5078538 -1.5078538 -1.5048361 -1.5048361 -1.5045710 -1.5045710 -1.5020776 -1.5020776 -1.5010467 -1.5010467 -1.4994785 -1.4994785 -1.4986174 -1.4986174 -1.4966841 -1.4966841 -0.0791621 -0.0791621 0.0549328 0.0549328 0.2331501 0.2331501 0.3319720 0.3319720 0.4094031 0.4094031 0.4413485 0.4413485 0.4576427 0.4576427 0.4890970 0.4890970 0.5332840 0.5332840 0.6511358 0.6511358 0.6951319 0.6951319 0.7453383 0.7453383 0.8147377 0.8147377 0.9297511 0.9297511 1.0782231 1.0782231 1.2256151 1.2256151 1.3215215 1.3215215 1.3970448 1.3970448 1.4265003 1.4265003 1.5207180 1.5207180 1.6087098 1.6087098 1.6439861 1.6439861 1.6964879 1.6964879 1.7499113 1.7499113 1.8442722 1.8442722 1.8886813 1.8886813 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18356 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142218 -6.5142201 -6.5142201 -6.5119913 -6.5119913 -6.5116642 -6.5116642 -6.5045455 -6.5045455 -6.5045146 -6.5045146 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5120193 -1.5120193 -1.5104573 -1.5104573 -1.5078534 -1.5078534 -1.5048380 -1.5048380 -1.5045703 -1.5045703 -1.5020757 -1.5020757 -1.5010467 -1.5010467 -1.4994784 -1.4994784 -1.4986176 -1.4986176 -1.4966840 -1.4966840 -0.0791089 -0.0791089 0.0548359 0.0548359 0.2330222 0.2330222 0.3321764 0.3321764 0.4093821 0.4093821 0.4413196 0.4413196 0.4577186 0.4577186 0.4891549 0.4891549 0.5332365 0.5332365 0.6511061 0.6511061 0.6949575 0.6949575 0.7453185 0.7453185 0.8151162 0.8151162 0.9301994 0.9301994 1.0774538 1.0774538 1.2249907 1.2249907 1.3208950 1.3208950 1.3978168 1.3978168 1.4266426 1.4266426 1.5206440 1.5206440 1.6085007 1.6085007 1.6442388 1.6442388 1.6969250 1.6969250 1.7507966 1.7507966 1.8447140 1.8447140 1.8890001 1.8890001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18468 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119912 -6.5119912 -6.5116578 -6.5116578 -6.5045444 -6.5045444 -6.5045071 -6.5045071 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120058 -1.5120058 -1.5103776 -1.5103776 -1.5078250 -1.5078250 -1.5048384 -1.5048384 -1.5045403 -1.5045403 -1.5020647 -1.5020647 -1.5010452 -1.5010452 -1.4993714 -1.4993714 -1.4986139 -1.4986139 -1.4966806 -1.4966806 -0.0790553 -0.0790553 0.0547388 0.0547388 0.2328952 0.2328952 0.3323808 0.3323808 0.4093614 0.4093614 0.4412923 0.4412923 0.4577950 0.4577950 0.4892143 0.4892143 0.5331907 0.5331907 0.6510856 0.6510856 0.6947873 0.6947873 0.7452984 0.7452984 0.8154981 0.8154981 0.9306563 0.9306563 1.0766865 1.0766865 1.2243655 1.2243655 1.3202681 1.3202681 1.3985811 1.3985811 1.4268011 1.4268011 1.5205810 1.5205810 1.6083132 1.6083132 1.6445348 1.6445348 1.6973756 1.6973756 1.7517866 1.7517866 1.8451722 1.8451722 1.8893451 1.8893451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18581 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119912 -6.5119912 -6.5116578 -6.5116578 -6.5045445 -6.5045445 -6.5045070 -6.5045070 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120051 -1.5120051 -1.5103792 -1.5103792 -1.5078246 -1.5078246 -1.5048403 -1.5048403 -1.5045396 -1.5045396 -1.5020629 -1.5020629 -1.5010452 -1.5010452 -1.4993714 -1.4993714 -1.4986140 -1.4986140 -1.4966806 -1.4966806 -0.0790017 -0.0790017 0.0546411 0.0546411 0.2327680 0.2327680 0.3325851 0.3325851 0.4093402 0.4093402 0.4412631 0.4412631 0.4578702 0.4578702 0.4892733 0.4892733 0.5331442 0.5331442 0.6510559 0.6510559 0.6946135 0.6946135 0.7452770 0.7452770 0.8158805 0.8158805 0.9311078 0.9311078 1.0759206 1.0759206 1.2237366 1.2237366 1.3196361 1.3196361 1.3993363 1.3993363 1.4269595 1.4269595 1.5205171 1.5205171 1.6080966 1.6080966 1.6447780 1.6447780 1.6978301 1.6978301 1.7526737 1.7526737 1.8456166 1.8456166 1.8896668 1.8896668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18694 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119912 -6.5119912 -6.5116578 -6.5116578 -6.5045446 -6.5045446 -6.5045069 -6.5045069 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120043 -1.5120043 -1.5103808 -1.5103808 -1.5078243 -1.5078243 -1.5048423 -1.5048423 -1.5045389 -1.5045389 -1.5020611 -1.5020611 -1.5010452 -1.5010452 -1.4993714 -1.4993714 -1.4986142 -1.4986142 -1.4966806 -1.4966806 -0.0789478 -0.0789478 0.0545430 0.0545430 0.2326411 0.2326411 0.3327893 0.3327893 0.4093188 0.4093188 0.4412338 0.4412338 0.4579450 0.4579450 0.4893328 0.4893328 0.5330982 0.5330982 0.6510261 0.6510261 0.6944399 0.6944399 0.7452547 0.7452547 0.8162647 0.8162647 0.9315608 0.9315608 1.0751563 1.0751563 1.2231057 1.2231057 1.3190014 1.3190014 1.4000823 1.4000823 1.4271268 1.4271268 1.5204583 1.5204583 1.6078766 1.6078766 1.6450161 1.6450161 1.6982933 1.6982933 1.7535615 1.7535615 1.8460623 1.8460623 1.8899899 1.8899899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18806 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119912 -6.5119912 -6.5116578 -6.5116578 -6.5045447 -6.5045447 -6.5045068 -6.5045068 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120035 -1.5120035 -1.5103825 -1.5103825 -1.5078239 -1.5078239 -1.5048442 -1.5048442 -1.5045381 -1.5045381 -1.5020593 -1.5020593 -1.5010451 -1.5010451 -1.4993714 -1.4993714 -1.4986144 -1.4986144 -1.4966806 -1.4966806 -0.0788937 -0.0788937 0.0544445 0.0544445 0.2325146 0.2325146 0.3329934 0.3329934 0.4092973 0.4092973 0.4412044 0.4412044 0.4580195 0.4580195 0.4893929 0.4893929 0.5330527 0.5330527 0.6509963 0.6509963 0.6942666 0.6942666 0.7452316 0.7452316 0.8166507 0.8166507 0.9320155 0.9320155 1.0743939 1.0743939 1.2224726 1.2224726 1.3183641 1.3183641 1.4008182 1.4008182 1.4273035 1.4273035 1.5204048 1.5204048 1.6076535 1.6076535 1.6452490 1.6452490 1.6987653 1.6987653 1.7544500 1.7544500 1.8465093 1.8465093 1.8903144 1.8903144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.18919 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116578 -6.5116578 -6.5045447 -6.5045447 -6.5045067 -6.5045067 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120027 -1.5120027 -1.5103841 -1.5103841 -1.5078235 -1.5078235 -1.5048461 -1.5048461 -1.5045374 -1.5045374 -1.5020575 -1.5020575 -1.5010451 -1.5010451 -1.4993715 -1.4993715 -1.4986145 -1.4986145 -1.4966806 -1.4966806 -0.0788393 -0.0788393 0.0543457 0.0543457 0.2323884 0.2323884 0.3331974 0.3331974 0.4092756 0.4092756 0.4411749 0.4411749 0.4580937 0.4580937 0.4894535 0.4894535 0.5330079 0.5330079 0.6509665 0.6509665 0.6940936 0.6940936 0.7452078 0.7452078 0.8170387 0.8170387 0.9324717 0.9324717 1.0736331 1.0736331 1.2218375 1.2218375 1.3177243 1.3177243 1.4015433 1.4015433 1.4274902 1.4274902 1.5203564 1.5203564 1.6074273 1.6074273 1.6454767 1.6454767 1.6992458 1.6992458 1.7553391 1.7553391 1.8469576 1.8469576 1.8906402 1.8906402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19032 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116578 -6.5116578 -6.5045448 -6.5045448 -6.5045066 -6.5045066 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120020 -1.5120020 -1.5103857 -1.5103857 -1.5078231 -1.5078231 -1.5048480 -1.5048480 -1.5045367 -1.5045367 -1.5020557 -1.5020557 -1.5010450 -1.5010450 -1.4993715 -1.4993715 -1.4986147 -1.4986147 -1.4966806 -1.4966806 -0.0787848 -0.0787848 0.0542464 0.0542464 0.2322625 0.2322625 0.3334014 0.3334014 0.4092538 0.4092538 0.4411452 0.4411452 0.4581674 0.4581674 0.4895147 0.4895147 0.5329636 0.5329636 0.6509366 0.6509366 0.6939209 0.6939209 0.7451832 0.7451832 0.8174284 0.8174284 0.9329294 0.9329294 1.0728741 1.0728741 1.2212004 1.2212004 1.3170820 1.3170820 1.4022571 1.4022571 1.4276875 1.4276875 1.5203134 1.5203134 1.6071981 1.6071981 1.6456991 1.6456991 1.6997349 1.6997349 1.7562289 1.7562289 1.8474070 1.8474070 1.8909674 1.8909674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19144 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045449 -6.5045449 -6.5045065 -6.5045065 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120012 -1.5120012 -1.5103874 -1.5103874 -1.5078227 -1.5078227 -1.5048500 -1.5048500 -1.5045360 -1.5045360 -1.5020539 -1.5020539 -1.5010450 -1.5010450 -1.4993715 -1.4993715 -1.4986148 -1.4986148 -1.4966806 -1.4966806 -0.0787300 -0.0787300 0.0541468 0.0541468 0.2321371 0.2321371 0.3336051 0.3336051 0.4092319 0.4092319 0.4411153 0.4411153 0.4582408 0.4582408 0.4895764 0.4895764 0.5329199 0.5329199 0.6509068 0.6509068 0.6937485 0.6937485 0.7451579 0.7451579 0.8178200 0.8178200 0.9333886 0.9333886 1.0721169 1.0721169 1.2205613 1.2205613 1.3164373 1.3164373 1.4029586 1.4029586 1.4278960 1.4278960 1.5202758 1.5202758 1.6069660 1.6069660 1.6459161 1.6459161 1.7002325 1.7002325 1.7571192 1.7571192 1.8478578 1.8478578 1.8912960 1.8912960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19257 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045450 -6.5045450 -6.5045064 -6.5045064 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5120004 -1.5120004 -1.5103890 -1.5103890 -1.5078224 -1.5078224 -1.5048519 -1.5048519 -1.5045352 -1.5045352 -1.5020520 -1.5020520 -1.5010449 -1.5010449 -1.4993715 -1.4993715 -1.4986150 -1.4986150 -1.4966806 -1.4966806 -0.0786749 -0.0786749 0.0540469 0.0540469 0.2320120 0.2320120 0.3338088 0.3338088 0.4092098 0.4092098 0.4410854 0.4410854 0.4583139 0.4583139 0.4896386 0.4896386 0.5328769 0.5328769 0.6508769 0.6508769 0.6935764 0.6935764 0.7451319 0.7451319 0.8182133 0.8182133 0.9338493 0.9338493 1.0713615 1.0713615 1.2199203 1.2199203 1.3157902 1.3157902 1.4036471 1.4036471 1.4281164 1.4281164 1.5202435 1.5202435 1.6067313 1.6067313 1.6461278 1.6461278 1.7007385 1.7007385 1.7580101 1.7580101 1.8483097 1.8483097 1.8916259 1.8916259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19369 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045451 -6.5045451 -6.5045063 -6.5045063 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119996 -1.5119996 -1.5103906 -1.5103906 -1.5078220 -1.5078220 -1.5048538 -1.5048538 -1.5045345 -1.5045345 -1.5020502 -1.5020502 -1.5010449 -1.5010449 -1.4993715 -1.4993715 -1.4986151 -1.4986151 -1.4966806 -1.4966806 -0.0786197 -0.0786197 0.0539465 0.0539465 0.2318872 0.2318872 0.3340124 0.3340124 0.4091877 0.4091877 0.4410553 0.4410553 0.4583865 0.4583865 0.4897013 0.4897013 0.5328345 0.5328345 0.6508470 0.6508470 0.6934045 0.6934045 0.7451051 0.7451051 0.8186084 0.8186084 0.9343115 0.9343115 1.0706078 1.0706078 1.2192773 1.2192773 1.3151409 1.3151409 1.4043219 1.4043219 1.4283494 1.4283494 1.5202166 1.5202166 1.6064939 1.6064939 1.6463342 1.6463342 1.7012528 1.7012528 1.7589016 1.7589016 1.8487629 1.8487629 1.8919571 1.8919571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19482 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045452 -6.5045452 -6.5045062 -6.5045062 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119988 -1.5119988 -1.5103923 -1.5103923 -1.5078216 -1.5078216 -1.5048557 -1.5048557 -1.5045338 -1.5045338 -1.5020484 -1.5020484 -1.5010448 -1.5010448 -1.4993715 -1.4993715 -1.4986152 -1.4986152 -1.4966806 -1.4966806 -0.0785642 -0.0785642 0.0538459 0.0538459 0.2317629 0.2317629 0.3342158 0.3342158 0.4091654 0.4091654 0.4410251 0.4410251 0.4584587 0.4584587 0.4897645 0.4897645 0.5327927 0.5327927 0.6508171 0.6508171 0.6932329 0.6932329 0.7450777 0.7450777 0.8190053 0.8190053 0.9347752 0.9347752 1.0698560 1.0698560 1.2186325 1.2186325 1.3144892 1.3144892 1.4049822 1.4049822 1.4285956 1.4285956 1.5201952 1.5201952 1.6062539 1.6062539 1.6465351 1.6465351 1.7017753 1.7017753 1.7597935 1.7597935 1.8492173 1.8492173 1.8922896 1.8922896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.19595 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045453 -6.5045453 -6.5045062 -6.5045062 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119980 -1.5119980 -1.5103939 -1.5103939 -1.5078212 -1.5078212 -1.5048576 -1.5048576 -1.5045330 -1.5045330 -1.5020466 -1.5020466 -1.5010448 -1.5010448 -1.4993716 -1.4993716 -1.4986154 -1.4986154 -1.4966806 -1.4966806 -0.0785085 -0.0785085 0.0537448 0.0537448 0.2316389 0.2316389 0.3344190 0.3344190 0.4091430 0.4091430 0.4409948 0.4409948 0.4585305 0.4585305 0.4898283 0.4898283 0.5327517 0.5327517 0.6507872 0.6507872 0.6930616 0.6930616 0.7450496 0.7450496 0.8194039 0.8194039 0.9352404 0.9352404 1.0691061 1.0691061 1.2179859 1.2179859 1.3138353 1.3138353 1.4056272 1.4056272 1.4288556 1.4288556 1.5201793 1.5201793 1.6060116 1.6060116 1.6467306 1.6467306 1.7023060 1.7023060 1.7606859 1.7606859 1.8496728 1.8496728 1.8926235 1.8926235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19707 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045454 -6.5045454 -6.5045061 -6.5045061 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119972 -1.5119972 -1.5103956 -1.5103956 -1.5078208 -1.5078208 -1.5048596 -1.5048596 -1.5045323 -1.5045323 -1.5020447 -1.5020447 -1.5010447 -1.5010447 -1.4993716 -1.4993716 -1.4986155 -1.4986155 -1.4966806 -1.4966806 -0.0784526 -0.0784526 0.0536434 0.0536434 0.2315153 0.2315153 0.3346221 0.3346221 0.4091204 0.4091204 0.4409644 0.4409644 0.4586019 0.4586019 0.4898925 0.4898925 0.5327114 0.5327114 0.6507573 0.6507573 0.6928905 0.6928905 0.7450209 0.7450209 0.8198042 0.8198042 0.9357070 0.9357070 1.0683579 1.0683579 1.2173375 1.2173375 1.3131792 1.3131792 1.4062562 1.4062562 1.4291302 1.4291302 1.5201690 1.5201690 1.6057669 1.6057669 1.6469207 1.6469207 1.7028447 1.7028447 1.7615787 1.7615787 1.8501296 1.8501296 1.8929586 1.8929586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19820 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045454 -6.5045454 -6.5045060 -6.5045060 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119964 -1.5119964 -1.5103972 -1.5103972 -1.5078204 -1.5078204 -1.5048615 -1.5048615 -1.5045316 -1.5045316 -1.5020429 -1.5020429 -1.5010447 -1.5010447 -1.4993716 -1.4993716 -1.4986157 -1.4986157 -1.4966806 -1.4966806 -0.0783965 -0.0783965 0.0535417 0.0535417 0.2313921 0.2313921 0.3348250 0.3348250 0.4090978 0.4090978 0.4409338 0.4409338 0.4586728 0.4586728 0.4899572 0.4899572 0.5326717 0.5326717 0.6507274 0.6507274 0.6927197 0.6927197 0.7449915 0.7449915 0.8202063 0.8202063 0.9361750 0.9361750 1.0676117 1.0676117 1.2166873 1.2166873 1.3125210 1.3125210 1.4068684 1.4068684 1.4294199 1.4294199 1.5201644 1.5201644 1.6055199 1.6055199 1.6471054 1.6471054 1.7033913 1.7033913 1.7624719 1.7624719 1.8505876 1.8505876 1.8932951 1.8932951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.19932 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142190 -6.5142190 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045455 -6.5045455 -6.5045059 -6.5045059 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119956 -1.5119956 -1.5103989 -1.5103989 -1.5078200 -1.5078200 -1.5048634 -1.5048634 -1.5045309 -1.5045309 -1.5020411 -1.5020411 -1.5010446 -1.5010446 -1.4993716 -1.4993716 -1.4986158 -1.4986158 -1.4966806 -1.4966806 -0.0783401 -0.0783401 0.0534396 0.0534396 0.2312693 0.2312693 0.3350278 0.3350278 0.4090750 0.4090750 0.4409031 0.4409031 0.4587433 0.4587433 0.4900223 0.4900223 0.5326329 0.5326329 0.6506975 0.6506975 0.6925492 0.6925492 0.7449616 0.7449616 0.8206100 0.8206100 0.9366444 0.9366444 1.0668673 1.0668673 1.2160355 1.2160355 1.3118607 1.3118607 1.4074633 1.4074633 1.4297252 1.4297252 1.5201654 1.5201654 1.6052707 1.6052707 1.6472849 1.6472849 1.7039458 1.7039458 1.7633655 1.7633655 1.8510467 1.8510467 1.8936329 1.8936329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20045 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142190 -6.5142190 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045456 -6.5045456 -6.5045058 -6.5045058 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119947 -1.5119947 -1.5104005 -1.5104005 -1.5078196 -1.5078196 -1.5048653 -1.5048653 -1.5045301 -1.5045301 -1.5020392 -1.5020392 -1.5010445 -1.5010445 -1.4993716 -1.4993716 -1.4986159 -1.4986159 -1.4966806 -1.4966806 -0.0782836 -0.0782836 0.0533372 0.0533372 0.2311469 0.2311469 0.3352304 0.3352304 0.4090521 0.4090521 0.4408722 0.4408722 0.4588133 0.4588133 0.4900879 0.4900879 0.5325948 0.5325948 0.6506675 0.6506675 0.6923790 0.6923790 0.7449310 0.7449310 0.8210153 0.8210153 0.9371152 0.9371152 1.0661249 1.0661249 1.2153819 1.2153819 1.3111983 1.3111983 1.4080400 1.4080400 1.4300469 1.4300469 1.5201721 1.5201721 1.6050195 1.6050195 1.6474589 1.6474589 1.7045079 1.7045079 1.7642595 1.7642595 1.8515070 1.8515070 1.8939719 1.8939719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20158 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142190 -6.5142190 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045457 -6.5045457 -6.5045057 -6.5045057 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119939 -1.5119939 -1.5104022 -1.5104022 -1.5078192 -1.5078192 -1.5048672 -1.5048672 -1.5045294 -1.5045294 -1.5020374 -1.5020374 -1.5010445 -1.5010445 -1.4993716 -1.4993716 -1.4986161 -1.4986161 -1.4966806 -1.4966806 -0.0782268 -0.0782268 0.0532344 0.0532344 0.2310249 0.2310249 0.3354328 0.3354328 0.4090291 0.4090291 0.4408413 0.4408413 0.4588829 0.4588829 0.4901540 0.4901540 0.5325574 0.5325574 0.6506376 0.6506376 0.6922090 0.6922090 0.7448998 0.7448998 0.8214223 0.8214223 0.9375874 0.9375874 1.0653843 1.0653843 1.2147267 1.2147267 1.3105339 1.3105339 1.4085982 1.4085982 1.4303852 1.4303852 1.5201847 1.5201847 1.6047662 1.6047662 1.6476278 1.6476278 1.7050775 1.7050775 1.7651538 1.7651538 1.8519684 1.8519684 1.8943122 1.8943122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20270 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142190 -6.5142190 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045458 -6.5045458 -6.5045056 -6.5045056 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119931 -1.5119931 -1.5104038 -1.5104038 -1.5078188 -1.5078188 -1.5048691 -1.5048691 -1.5045287 -1.5045287 -1.5020355 -1.5020355 -1.5010444 -1.5010444 -1.4993716 -1.4993716 -1.4986162 -1.4986162 -1.4966806 -1.4966806 -0.0781699 -0.0781699 0.0531314 0.0531314 0.2309033 0.2309033 0.3356350 0.3356350 0.4090060 0.4090060 0.4408102 0.4408102 0.4589520 0.4589520 0.4902204 0.4902204 0.5325209 0.5325209 0.6506076 0.6506076 0.6920393 0.6920393 0.7448681 0.7448681 0.8218310 0.8218310 0.9380609 0.9380609 1.0646457 1.0646457 1.2140698 1.2140698 1.3098675 1.3098675 1.4091372 1.4091372 1.4307406 1.4307406 1.5202030 1.5202030 1.6045110 1.6045110 1.6477914 1.6477914 1.7056546 1.7056546 1.7660484 1.7660484 1.8524310 1.8524310 1.8946538 1.8946538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 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 15 706 4 allocate phsc 0.0 MB dimensions 706 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20383 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142190 -6.5142190 -6.5119911 -6.5119911 -6.5116579 -6.5116579 -6.5045459 -6.5045459 -6.5045055 -6.5045055 -5.7618523 -5.7618523 -3.3049203 -3.3049203 -3.2771126 -3.2771126 -3.2564181 -3.2564181 -1.5119923 -1.5119923 -1.5104055 -1.5104055 -1.5078184 -1.5078184 -1.5048710 -1.5048710 -1.5045279 -1.5045279 -1.5020337 -1.5020337 -1.5010443 -1.5010443 -1.4993716 -1.4993716 -1.4986163 -1.4986163 -1.4966805 -1.4966805 -0.0781127 -0.0781127 0.0530279 0.0530279 0.2307821 0.2307821 0.3358370 0.3358370 0.4089828 0.4089828 0.4407790 0.4407790 0.4590206 0.4590206 0.4902873 0.4902873 0.5324852 0.5324852 0.6505777 0.6505777 0.6918698 0.6918698 0.7448358 0.7448358 0.8222412 0.8222412 0.9385358 0.9385358 1.0639091 1.0639091 1.2134114 1.2134114 1.3091992 1.3091992 1.4096566 1.4096566 1.4311134 1.4311134 1.5202273 1.5202273 1.6042539 1.6042539 1.6479498 1.6479498 1.7062390 1.7062390 1.7669432 1.7669432 1.8528947 1.8528947 1.8949966 1.8949966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20495 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045474 -6.5045474 -6.5045091 -6.5045091 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120186 -1.5120186 -1.5104166 -1.5104166 -1.5078232 -1.5078232 -1.5048808 -1.5048808 -1.5045892 -1.5045892 -1.5020569 -1.5020569 -1.5010566 -1.5010566 -1.4993857 -1.4993857 -1.4986393 -1.4986393 -1.4966940 -1.4966940 -0.0780553 -0.0780553 0.0529240 0.0529240 0.2306614 0.2306614 0.3360388 0.3360388 0.4089570 0.4089570 0.4407442 0.4407442 0.4590884 0.4590884 0.4903522 0.4903522 0.5324487 0.5324487 0.6505468 0.6505468 0.6916997 0.6916997 0.7447996 0.7447996 0.8226461 0.8226461 0.9390011 0.9390011 1.0631741 1.0631741 1.2127505 1.2127505 1.3085285 1.3085285 1.4101535 1.4101535 1.4314972 1.4314972 1.5202322 1.5202322 1.6039759 1.6039759 1.6481022 1.6481022 1.7068141 1.7068141 1.7678240 1.7678240 1.8533485 1.8533485 1.8953250 1.8953250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20608 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045475 -6.5045475 -6.5045090 -6.5045090 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120178 -1.5120178 -1.5104184 -1.5104184 -1.5078228 -1.5078228 -1.5048827 -1.5048827 -1.5045887 -1.5045887 -1.5020550 -1.5020550 -1.5010566 -1.5010566 -1.4993857 -1.4993857 -1.4986394 -1.4986394 -1.4966940 -1.4966940 -0.0779978 -0.0779978 0.0528200 0.0528200 0.2305410 0.2305410 0.3362404 0.3362404 0.4089335 0.4089335 0.4407128 0.4407128 0.4591560 0.4591560 0.4904199 0.4904199 0.5324147 0.5324147 0.6505169 0.6505169 0.6915307 0.6915307 0.7447663 0.7447663 0.8230594 0.8230594 0.9394785 0.9394785 1.0624414 1.0624414 1.2120891 1.2120891 1.3078564 1.3078564 1.4106329 1.4106329 1.4319056 1.4319056 1.5202684 1.5202684 1.6037151 1.6037151 1.6482506 1.6482506 1.7074126 1.7074126 1.7687193 1.7687193 1.8538144 1.8538144 1.8956702 1.8956702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20721 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045476 -6.5045476 -6.5045090 -6.5045090 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120170 -1.5120170 -1.5104201 -1.5104201 -1.5078224 -1.5078224 -1.5048845 -1.5048845 -1.5045882 -1.5045882 -1.5020531 -1.5020531 -1.5010566 -1.5010566 -1.4993857 -1.4993857 -1.4986395 -1.4986395 -1.4966941 -1.4966941 -0.0779400 -0.0779400 0.0527156 0.0527156 0.2304211 0.2304211 0.3364417 0.3364417 0.4089100 0.4089100 0.4406812 0.4406812 0.4592231 0.4592231 0.4904879 0.4904879 0.5323816 0.5323816 0.6504870 0.6504870 0.6913621 0.6913621 0.7447324 0.7447324 0.8234744 0.8234744 0.9399573 0.9399573 1.0617108 1.0617108 1.2114261 1.2114261 1.3071823 1.3071823 1.4110920 1.4110920 1.4323316 1.4323316 1.5203107 1.5203107 1.6034527 1.6034527 1.6483940 1.6483940 1.7080179 1.7080179 1.7696149 1.7696149 1.8542814 1.8542814 1.8960167 1.8960167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20833 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045477 -6.5045477 -6.5045089 -6.5045089 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120162 -1.5120162 -1.5104218 -1.5104218 -1.5078220 -1.5078220 -1.5048864 -1.5048864 -1.5045877 -1.5045877 -1.5020512 -1.5020512 -1.5010565 -1.5010565 -1.4993857 -1.4993857 -1.4986397 -1.4986397 -1.4966941 -1.4966941 -0.0778820 -0.0778820 0.0526110 0.0526110 0.2303016 0.2303016 0.3366428 0.3366428 0.4088864 0.4088864 0.4406495 0.4406495 0.4592897 0.4592897 0.4905564 0.4905564 0.5323494 0.5323494 0.6504571 0.6504571 0.6911936 0.6911936 0.7446980 0.7446980 0.8238909 0.8238909 0.9404373 0.9404373 1.0609821 1.0609821 1.2107617 1.2107617 1.3065064 1.3065064 1.4115308 1.4115308 1.4327754 1.4327754 1.5203591 1.5203591 1.6031886 1.6031886 1.6485324 1.6485324 1.7086300 1.7086300 1.7705106 1.7705106 1.8547495 1.8547495 1.8963644 1.8963644 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.20946 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045477 -6.5045477 -6.5045088 -6.5045088 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120154 -1.5120154 -1.5104235 -1.5104235 -1.5078216 -1.5078216 -1.5048882 -1.5048882 -1.5045872 -1.5045872 -1.5020493 -1.5020493 -1.5010565 -1.5010565 -1.4993857 -1.4993857 -1.4986398 -1.4986398 -1.4966941 -1.4966941 -0.0778238 -0.0778238 0.0525060 0.0525060 0.2301825 0.2301825 0.3368437 0.3368437 0.4088626 0.4088626 0.4406177 0.4406177 0.4593557 0.4593557 0.4906251 0.4906251 0.5323182 0.5323182 0.6504272 0.6504272 0.6910254 0.6910254 0.7446632 0.7446632 0.8243089 0.8243089 0.9409186 0.9409186 1.0602556 1.0602556 1.2100959 1.2100959 1.3058287 1.3058287 1.4119496 1.4119496 1.4332366 1.4332366 1.5204138 1.5204138 1.6029230 1.6029230 1.6486661 1.6486661 1.7092487 1.7092487 1.7714064 1.7714064 1.8552187 1.8552187 1.8967133 1.8967133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21059 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116589 -6.5116589 -6.5045478 -6.5045478 -6.5045087 -6.5045087 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120146 -1.5120146 -1.5104253 -1.5104253 -1.5078213 -1.5078213 -1.5048901 -1.5048901 -1.5045867 -1.5045867 -1.5020474 -1.5020474 -1.5010565 -1.5010565 -1.4993857 -1.4993857 -1.4986400 -1.4986400 -1.4966941 -1.4966941 -0.0777654 -0.0777654 0.0524007 0.0524007 0.2300639 0.2300639 0.3370444 0.3370444 0.4088388 0.4088388 0.4405858 0.4405858 0.4594213 0.4594213 0.4906943 0.4906943 0.5322879 0.5322879 0.6503972 0.6503972 0.6908575 0.6908575 0.7446278 0.7446278 0.8247284 0.8247284 0.9414011 0.9414011 1.0595311 1.0595311 1.2094287 1.2094287 1.3051492 1.3051492 1.4123484 1.4123484 1.4337149 1.4337149 1.5204747 1.5204747 1.6026558 1.6026558 1.6487950 1.6487950 1.7098739 1.7098739 1.7723024 1.7723024 1.8556890 1.8556890 1.8970634 1.8970634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21171 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142201 -6.5142201 -6.5119938 -6.5119938 -6.5116590 -6.5116590 -6.5045479 -6.5045479 -6.5045086 -6.5045086 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120138 -1.5120138 -1.5104270 -1.5104270 -1.5078209 -1.5078209 -1.5048919 -1.5048919 -1.5045862 -1.5045862 -1.5020455 -1.5020455 -1.5010565 -1.5010565 -1.4993857 -1.4993857 -1.4986401 -1.4986401 -1.4966941 -1.4966941 -0.0777069 -0.0777069 0.0522952 0.0522952 0.2299457 0.2299457 0.3372448 0.3372448 0.4088149 0.4088149 0.4405537 0.4405537 0.4594863 0.4594863 0.4907637 0.4907637 0.5322585 0.5322585 0.6503673 0.6503673 0.6906898 0.6906898 0.7445921 0.7445921 0.8251494 0.8251494 0.9418848 0.9418848 1.0588087 1.0588087 1.2087601 1.2087601 1.3044680 1.3044680 1.4127277 1.4127277 1.4342099 1.4342099 1.5205419 1.5205419 1.6023872 1.6023872 1.6489192 1.6489192 1.7105054 1.7105054 1.7731984 1.7731984 1.8561603 1.8561603 1.8974147 1.8974147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 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 15 710 4 allocate phsc 0.0 MB dimensions 710 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.430 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21284 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142232 -6.5142202 -6.5142202 -6.5119938 -6.5119938 -6.5116590 -6.5116590 -6.5045480 -6.5045480 -6.5045086 -6.5045086 -5.7618523 -5.7618523 -3.3049207 -3.3049207 -3.2771132 -3.2771132 -3.2564186 -3.2564186 -1.5120130 -1.5120130 -1.5104287 -1.5104287 -1.5078205 -1.5078205 -1.5048938 -1.5048938 -1.5045856 -1.5045856 -1.5020436 -1.5020436 -1.5010564 -1.5010564 -1.4993858 -1.4993858 -1.4986402 -1.4986402 -1.4966941 -1.4966941 -0.0776481 -0.0776481 0.0521893 0.0521893 0.2298279 0.2298279 0.3374449 0.3374449 0.4087908 0.4087908 0.4405216 0.4405216 0.4595507 0.4595507 0.4908334 0.4908334 0.5322302 0.5322302 0.6503375 0.6503375 0.6905224 0.6905224 0.7445559 0.7445559 0.8255718 0.8255718 0.9423698 0.9423698 1.0580885 1.0580885 1.2080902 1.2080902 1.3037851 1.3037851 1.4130878 1.4130878 1.4347210 1.4347210 1.5206156 1.5206156 1.6021172 1.6021172 1.6490389 1.6490389 1.7111431 1.7111431 1.7740945 1.7740945 1.8566328 1.8566328 1.8977672 1.8977672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21396 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045480 -6.5045480 -6.5045047 -6.5045047 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120061 -1.5120061 -1.5104301 -1.5104301 -1.5078192 -1.5078192 -1.5048934 -1.5048934 -1.5045401 -1.5045401 -1.5020348 -1.5020348 -1.5010562 -1.5010562 -1.4993821 -1.4993821 -1.4985958 -1.4985958 -1.4966939 -1.4966939 -0.0775892 -0.0775892 0.0520833 0.0520833 0.2297106 0.2297106 0.3376461 0.3376461 0.4087669 0.4087669 0.4404910 0.4404910 0.4596157 0.4596157 0.4909054 0.4909054 0.5322101 0.5322101 0.6503076 0.6503076 0.6903581 0.6903581 0.7445192 0.7445192 0.8259959 0.8259959 0.9428563 0.9428563 1.0573824 1.0573824 1.2074243 1.2074243 1.3031010 1.3031010 1.4134348 1.4134348 1.4352480 1.4352480 1.5206988 1.5206988 1.6018549 1.6018549 1.6491652 1.6491652 1.7117910 1.7117910 1.7749922 1.7749922 1.8571066 1.8571066 1.8981218 1.8981218 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21509 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045481 -6.5045481 -6.5045046 -6.5045046 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120053 -1.5120053 -1.5104319 -1.5104319 -1.5078188 -1.5078188 -1.5048952 -1.5048952 -1.5045397 -1.5045397 -1.5020329 -1.5020329 -1.5010561 -1.5010561 -1.4993822 -1.4993822 -1.4985960 -1.4985960 -1.4966939 -1.4966939 -0.0775300 -0.0775300 0.0519769 0.0519769 0.2295937 0.2295937 0.3378457 0.3378457 0.4087427 0.4087427 0.4404586 0.4404586 0.4596790 0.4596790 0.4909757 0.4909757 0.5321838 0.5321838 0.6502777 0.6502777 0.6901912 0.6901912 0.7444821 0.7444821 0.8264213 0.8264213 0.9433435 0.9433435 1.0566664 1.0566664 1.2067519 1.2067519 1.3024147 1.3024147 1.4137580 1.4137580 1.4357897 1.4357897 1.5207855 1.5207855 1.6015821 1.6015821 1.6492759 1.6492759 1.7124408 1.7124408 1.7758883 1.7758883 1.8575812 1.8575812 1.8984766 1.8984766 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21622 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045481 -6.5045481 -6.5045046 -6.5045046 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120046 -1.5120046 -1.5104336 -1.5104336 -1.5078184 -1.5078184 -1.5048970 -1.5048970 -1.5045392 -1.5045392 -1.5020311 -1.5020311 -1.5010561 -1.5010561 -1.4993822 -1.4993822 -1.4985962 -1.4985962 -1.4966939 -1.4966939 -0.0774707 -0.0774707 0.0518702 0.0518702 0.2294773 0.2294773 0.3380451 0.3380451 0.4087184 0.4087184 0.4404261 0.4404261 0.4597418 0.4597418 0.4910462 0.4910462 0.5321585 0.5321585 0.6502479 0.6502479 0.6900244 0.6900244 0.7444447 0.7444447 0.8268481 0.8268481 0.9438319 0.9438319 1.0559526 1.0559526 1.2060782 1.2060782 1.3017267 1.3017267 1.4140637 1.4140637 1.4363456 1.4363456 1.5208788 1.5208788 1.6013080 1.6013080 1.6493823 1.6493823 1.7130963 1.7130963 1.7767844 1.7767844 1.8580568 1.8580568 1.8988326 1.8988326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21734 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045482 -6.5045482 -6.5045045 -6.5045045 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120038 -1.5120038 -1.5104353 -1.5104353 -1.5078180 -1.5078180 -1.5048989 -1.5048989 -1.5045388 -1.5045388 -1.5020292 -1.5020292 -1.5010560 -1.5010560 -1.4993822 -1.4993822 -1.4985964 -1.4985964 -1.4966939 -1.4966939 -0.0774112 -0.0774112 0.0517632 0.0517632 0.2293613 0.2293613 0.3382441 0.3382441 0.4086941 0.4086941 0.4403934 0.4403934 0.4598040 0.4598040 0.4911169 0.4911169 0.5321344 0.5321344 0.6502181 0.6502181 0.6898580 0.6898580 0.7444068 0.7444068 0.8272763 0.8272763 0.9443214 0.9443214 1.0552409 1.0552409 1.2054033 1.2054033 1.3010371 1.3010371 1.4143525 1.4143525 1.4369148 1.4369148 1.5209788 1.5209788 1.6010327 1.6010327 1.6494845 1.6494845 1.7137574 1.7137574 1.7776804 1.7776804 1.8585335 1.8585335 1.8991897 1.8991897 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21847 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045483 -6.5045483 -6.5045044 -6.5045044 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120030 -1.5120030 -1.5104371 -1.5104371 -1.5078176 -1.5078176 -1.5049007 -1.5049007 -1.5045384 -1.5045384 -1.5020274 -1.5020274 -1.5010560 -1.5010560 -1.4993822 -1.4993822 -1.4985966 -1.4985966 -1.4966939 -1.4966939 -0.0773516 -0.0773516 0.0516560 0.0516560 0.2292458 0.2292458 0.3384429 0.3384429 0.4086696 0.4086696 0.4403607 0.4403607 0.4598657 0.4598657 0.4911879 0.4911879 0.5321113 0.5321113 0.6501882 0.6501882 0.6896917 0.6896917 0.7443686 0.7443686 0.8277059 0.8277059 0.9448120 0.9448120 1.0545316 1.0545316 1.2047273 1.2047273 1.3003460 1.3003460 1.4146253 1.4146253 1.4374967 1.4374967 1.5210856 1.5210856 1.6007561 1.6007561 1.6495825 1.6495825 1.7144240 1.7144240 1.7785764 1.7785764 1.8590112 1.8590112 1.8995480 1.8995480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.21959 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045484 -6.5045484 -6.5045044 -6.5045044 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120022 -1.5120022 -1.5104388 -1.5104388 -1.5078172 -1.5078172 -1.5049025 -1.5049025 -1.5045380 -1.5045380 -1.5020255 -1.5020255 -1.5010559 -1.5010559 -1.4993822 -1.4993822 -1.4985968 -1.4985968 -1.4966939 -1.4966939 -0.0772917 -0.0772917 0.0515485 0.0515485 0.2291308 0.2291308 0.3386413 0.3386413 0.4086451 0.4086451 0.4403278 0.4403278 0.4599267 0.4599267 0.4912591 0.4912591 0.5320894 0.5320894 0.6501584 0.6501584 0.6895257 0.6895257 0.7443300 0.7443300 0.8281369 0.8281369 0.9453036 0.9453036 1.0538244 1.0538244 1.2040501 1.2040501 1.2996532 1.2996532 1.4148826 1.4148826 1.4380902 1.4380902 1.5211992 1.5211992 1.6004785 1.6004785 1.6496765 1.6496765 1.7150959 1.7150959 1.7794723 1.7794723 1.8594900 1.8594900 1.8999074 1.8999074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22072 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045484 -6.5045484 -6.5045043 -6.5045043 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120014 -1.5120014 -1.5104405 -1.5104405 -1.5078168 -1.5078168 -1.5049043 -1.5049043 -1.5045376 -1.5045376 -1.5020237 -1.5020237 -1.5010559 -1.5010559 -1.4993822 -1.4993822 -1.4985970 -1.4985970 -1.4966939 -1.4966939 -0.0772317 -0.0772317 0.0514408 0.0514408 0.2290162 0.2290162 0.3388395 0.3388395 0.4086205 0.4086205 0.4402948 0.4402948 0.4599872 0.4599872 0.4913304 0.4913304 0.5320687 0.5320687 0.6501287 0.6501287 0.6893600 0.6893600 0.7442910 0.7442910 0.8285693 0.8285693 0.9457963 0.9457963 1.0531196 1.0531196 1.2033718 1.2033718 1.2989589 1.2989589 1.4151253 1.4151253 1.4386947 1.4386947 1.5213197 1.5213197 1.6001997 1.6001997 1.6497666 1.6497666 1.7157730 1.7157730 1.7803680 1.7803680 1.8599698 1.8599698 1.9002680 1.9002680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22185 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045485 -6.5045485 -6.5045042 -6.5045042 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5120005 -1.5120005 -1.5104423 -1.5104423 -1.5078164 -1.5078164 -1.5049061 -1.5049061 -1.5045372 -1.5045372 -1.5020218 -1.5020218 -1.5010558 -1.5010558 -1.4993822 -1.4993822 -1.4985972 -1.4985972 -1.4966939 -1.4966939 -0.0771715 -0.0771715 0.0513328 0.0513328 0.2289020 0.2289020 0.3390374 0.3390374 0.4085959 0.4085959 0.4402617 0.4402617 0.4600471 0.4600471 0.4914019 0.4914019 0.5320491 0.5320491 0.6500989 0.6500989 0.6891944 0.6891944 0.7442517 0.7442517 0.8290030 0.8290030 0.9462900 0.9462900 1.0524170 1.0524170 1.2026924 1.2026924 1.2982631 1.2982631 1.4153540 1.4153540 1.4393091 1.4393091 1.5214472 1.5214472 1.5999199 1.5999199 1.6498528 1.6498528 1.7164551 1.7164551 1.7812636 1.7812636 1.8604506 1.8604506 1.9006296 1.9006296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22297 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116586 -6.5116586 -6.5045486 -6.5045486 -6.5045042 -6.5045042 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5119997 -1.5119997 -1.5104440 -1.5104440 -1.5078160 -1.5078160 -1.5049079 -1.5049079 -1.5045368 -1.5045368 -1.5020200 -1.5020200 -1.5010558 -1.5010558 -1.4993823 -1.4993823 -1.4985974 -1.4985974 -1.4966939 -1.4966939 -0.0771112 -0.0771112 0.0512245 0.0512245 0.2287884 0.2287884 0.3392349 0.3392349 0.4085711 0.4085711 0.4402285 0.4402285 0.4601064 0.4601064 0.4914736 0.4914736 0.5320307 0.5320307 0.6500692 0.6500692 0.6890291 0.6890291 0.7442120 0.7442120 0.8294380 0.8294380 0.9467847 0.9467847 1.0517168 1.0517168 1.2020119 1.2020119 1.2975657 1.2975657 1.4155696 1.4155696 1.4399328 1.4399328 1.5215818 1.5215818 1.5996390 1.5996390 1.6499353 1.6499353 1.7171421 1.7171421 1.7821590 1.7821590 1.8609324 1.8609324 1.9009924 1.9009924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22410 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116587 -6.5116587 -6.5045487 -6.5045487 -6.5045041 -6.5045041 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5119989 -1.5119989 -1.5104458 -1.5104458 -1.5078156 -1.5078156 -1.5049097 -1.5049097 -1.5045364 -1.5045364 -1.5020181 -1.5020181 -1.5010557 -1.5010557 -1.4993823 -1.4993823 -1.4985976 -1.4985976 -1.4966940 -1.4966940 -0.0770506 -0.0770506 0.0511160 0.0511160 0.2286752 0.2286752 0.3394321 0.3394321 0.4085464 0.4085464 0.4401951 0.4401951 0.4601650 0.4601650 0.4915454 0.4915454 0.5320135 0.5320135 0.6500394 0.6500394 0.6888640 0.6888640 0.7441721 0.7441721 0.8298743 0.8298743 0.9472804 0.9472804 1.0510189 1.0510189 1.2013304 1.2013304 1.2968669 1.2968669 1.4157727 1.4157727 1.4405648 1.4405648 1.5217235 1.5217235 1.5993571 1.5993571 1.6500141 1.6500141 1.7178339 1.7178339 1.7830542 1.7830542 1.8614153 1.8614153 1.9013563 1.9013563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22523 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142220 -6.5142202 -6.5142202 -6.5119933 -6.5119933 -6.5116587 -6.5116587 -6.5045487 -6.5045487 -6.5045040 -6.5045040 -5.7618523 -5.7618523 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564177 -3.2564177 -1.5119981 -1.5119981 -1.5104475 -1.5104475 -1.5078152 -1.5078152 -1.5049114 -1.5049114 -1.5045360 -1.5045360 -1.5020162 -1.5020162 -1.5010557 -1.5010557 -1.4993823 -1.4993823 -1.4985978 -1.4985978 -1.4966940 -1.4966940 -0.0769899 -0.0769899 0.0510073 0.0510073 0.2285625 0.2285625 0.3396290 0.3396290 0.4085215 0.4085215 0.4401616 0.4401616 0.4602231 0.4602231 0.4916173 0.4916173 0.5319976 0.5319976 0.6500097 0.6500097 0.6886992 0.6886992 0.7441318 0.7441318 0.8303120 0.8303120 0.9477770 0.9477770 1.0503234 1.0503234 1.2006479 1.2006479 1.2961666 1.2961666 1.4159640 1.4159640 1.4412043 1.4412043 1.5218724 1.5218724 1.5990743 1.5990743 1.6500893 1.6500893 1.7185303 1.7185303 1.7839492 1.7839492 1.8618991 1.8618991 1.9017212 1.9017212 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22635 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116585 -6.5116585 -6.5045473 -6.5045473 -6.5045037 -6.5045037 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119700 -1.5119700 -1.5104428 -1.5104428 -1.5078090 -1.5078090 -1.5048871 -1.5048871 -1.5045329 -1.5045329 -1.5020132 -1.5020132 -1.5010425 -1.5010425 -1.4993819 -1.4993819 -1.4985961 -1.4985961 -1.4966084 -1.4966084 -0.0769289 -0.0769289 0.0508987 0.0508987 0.2284507 0.2284507 0.3398256 0.3398256 0.4084970 0.4084970 0.4401286 0.4401286 0.4602814 0.4602814 0.4916898 0.4916898 0.5319842 0.5319842 0.6499810 0.6499810 0.6885370 0.6885370 0.7440919 0.7440919 0.8307512 0.8307512 0.9482748 0.9482748 1.0496328 1.0496328 1.1999657 1.1999657 1.2954659 1.2954659 1.4161467 1.4161467 1.4418540 1.4418540 1.5220296 1.5220296 1.5988043 1.5988043 1.6501629 1.6501629 1.7192922 1.7192922 1.7848520 1.7848520 1.8623904 1.8623904 1.9021205 1.9021205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22748 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116585 -6.5116585 -6.5045473 -6.5045473 -6.5045037 -6.5045037 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119692 -1.5119692 -1.5104446 -1.5104446 -1.5078086 -1.5078086 -1.5048889 -1.5048889 -1.5045325 -1.5045325 -1.5020113 -1.5020113 -1.5010424 -1.5010424 -1.4993819 -1.4993819 -1.4985963 -1.4985963 -1.4966086 -1.4966086 -0.0768679 -0.0768679 0.0507895 0.0507895 0.2283389 0.2283389 0.3400218 0.3400218 0.4084721 0.4084721 0.4400949 0.4400949 0.4603382 0.4603382 0.4917619 0.4917619 0.5319708 0.5319708 0.6499514 0.6499514 0.6883726 0.6883726 0.7440510 0.7440510 0.8311914 0.8311914 0.9487732 0.9487732 1.0489422 1.0489422 1.1992813 1.1992813 1.2947628 1.2947628 1.4163165 1.4163165 1.4425062 1.4425062 1.5221932 1.5221932 1.5985197 1.5985197 1.6502311 1.6502311 1.7199975 1.7199975 1.7857465 1.7857465 1.8628763 1.8628763 1.9024878 1.9024878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22860 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045474 -6.5045474 -6.5045036 -6.5045036 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119685 -1.5119685 -1.5104464 -1.5104464 -1.5078082 -1.5078082 -1.5048908 -1.5048908 -1.5045321 -1.5045321 -1.5020094 -1.5020094 -1.5010424 -1.5010424 -1.4993819 -1.4993819 -1.4985965 -1.4985965 -1.4966088 -1.4966088 -0.0768068 -0.0768068 0.0506801 0.0506801 0.2282276 0.2282276 0.3402177 0.3402177 0.4084470 0.4084470 0.4400611 0.4400611 0.4603945 0.4603945 0.4918340 0.4918340 0.5319587 0.5319587 0.6499218 0.6499218 0.6882085 0.6882085 0.7440099 0.7440099 0.8316329 0.8316329 0.9492726 0.9492726 1.0482540 1.0482540 1.1985959 1.1985959 1.2940582 1.2940582 1.4164765 1.4164765 1.4431636 1.4431636 1.5223643 1.5223643 1.5982342 1.5982342 1.6502960 1.6502960 1.7207071 1.7207071 1.7866406 1.7866406 1.8633632 1.8633632 1.9028561 1.9028561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.22973 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045475 -6.5045475 -6.5045035 -6.5045035 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119677 -1.5119677 -1.5104482 -1.5104482 -1.5078078 -1.5078078 -1.5048926 -1.5048926 -1.5045316 -1.5045316 -1.5020076 -1.5020076 -1.5010423 -1.5010423 -1.4993819 -1.4993819 -1.4985967 -1.4985967 -1.4966089 -1.4966089 -0.0767454 -0.0767454 0.0505705 0.0505705 0.2281168 0.2281168 0.3404132 0.3404132 0.4084219 0.4084219 0.4400272 0.4400272 0.4604501 0.4604501 0.4919061 0.4919061 0.5319480 0.5319480 0.6498922 0.6498922 0.6880445 0.6880445 0.7439685 0.7439685 0.8320755 0.8320755 0.9497727 0.9497727 1.0475684 1.0475684 1.1979096 1.1979096 1.2933523 1.2933523 1.4166273 1.4166273 1.4438255 1.4438255 1.5225429 1.5225429 1.5979479 1.5979479 1.6503577 1.6503577 1.7214207 1.7214207 1.7875344 1.7875344 1.8638511 1.8638511 1.9032255 1.9032255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23086 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045476 -6.5045476 -6.5045035 -6.5045035 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119669 -1.5119669 -1.5104500 -1.5104500 -1.5078074 -1.5078074 -1.5048944 -1.5048944 -1.5045312 -1.5045312 -1.5020057 -1.5020057 -1.5010423 -1.5010423 -1.4993819 -1.4993819 -1.4985968 -1.4985968 -1.4966091 -1.4966091 -0.0766839 -0.0766839 0.0504606 0.0504606 0.2280065 0.2280065 0.3406084 0.3406084 0.4083968 0.4083968 0.4399931 0.4399931 0.4605050 0.4605050 0.4919782 0.4919782 0.5319386 0.5319386 0.6498626 0.6498626 0.6878807 0.6878807 0.7439268 0.7439268 0.8325195 0.8325195 0.9502737 0.9502737 1.0468853 1.0468853 1.1972225 1.1972225 1.2926450 1.2926450 1.4167695 1.4167695 1.4444913 1.4444913 1.5227292 1.5227292 1.5976609 1.5976609 1.6504163 1.6504163 1.7221383 1.7221383 1.7884279 1.7884279 1.8643400 1.8643400 1.9035960 1.9035960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23198 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045476 -6.5045476 -6.5045034 -6.5045034 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119662 -1.5119662 -1.5104518 -1.5104518 -1.5078070 -1.5078070 -1.5048962 -1.5048962 -1.5045308 -1.5045308 -1.5020038 -1.5020038 -1.5010422 -1.5010422 -1.4993818 -1.4993818 -1.4985970 -1.4985970 -1.4966093 -1.4966093 -0.0766223 -0.0766223 0.0503505 0.0503505 0.2278966 0.2278966 0.3408032 0.3408032 0.4083716 0.4083716 0.4399590 0.4399590 0.4605594 0.4605594 0.4920503 0.4920503 0.5319306 0.5319306 0.6498331 0.6498331 0.6877172 0.6877172 0.7438849 0.7438849 0.8329646 0.8329646 0.9507754 0.9507754 1.0462047 1.0462047 1.1965345 1.1965345 1.2919364 1.2919364 1.4169035 1.4169035 1.4451602 1.4451602 1.5229231 1.5229231 1.5973730 1.5973730 1.6504718 1.6504718 1.7228596 1.7228596 1.7893209 1.7893209 1.8648299 1.8648299 1.9039675 1.9039675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045477 -6.5045477 -6.5045033 -6.5045033 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119654 -1.5119654 -1.5104536 -1.5104536 -1.5078066 -1.5078066 -1.5048980 -1.5048980 -1.5045303 -1.5045303 -1.5020020 -1.5020020 -1.5010422 -1.5010422 -1.4993818 -1.4993818 -1.4985972 -1.4985972 -1.4966095 -1.4966095 -0.0765605 -0.0765605 0.0502403 0.0502403 0.2277873 0.2277873 0.3409976 0.3409976 0.4083464 0.4083464 0.4399247 0.4399247 0.4606131 0.4606131 0.4921224 0.4921224 0.5319240 0.5319240 0.6498036 0.6498036 0.6875539 0.6875539 0.7438427 0.7438427 0.8334109 0.8334109 0.9512779 0.9512779 1.0455268 1.0455268 1.1958457 1.1958457 1.2912264 1.2912264 1.4170299 1.4170299 1.4458317 1.4458317 1.5231249 1.5231249 1.5970845 1.5970845 1.6505244 1.6505244 1.7235847 1.7235847 1.7902136 1.7902136 1.8653208 1.8653208 1.9043400 1.9043400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23423 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045478 -6.5045478 -6.5045033 -6.5045033 -5.7618523 -5.7618523 -3.3049198 -3.3049198 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119646 -1.5119646 -1.5104554 -1.5104554 -1.5078061 -1.5078061 -1.5048998 -1.5048998 -1.5045299 -1.5045299 -1.5020001 -1.5020001 -1.5010421 -1.5010421 -1.4993818 -1.4993818 -1.4985973 -1.4985973 -1.4966097 -1.4966097 -0.0764986 -0.0764986 0.0501298 0.0501298 0.2276784 0.2276784 0.3411917 0.3411917 0.4083211 0.4083211 0.4398904 0.4398904 0.4606661 0.4606661 0.4921944 0.4921944 0.5319188 0.5319188 0.6497741 0.6497741 0.6873908 0.6873908 0.7438003 0.7438003 0.8338584 0.8338584 0.9517811 0.9517811 1.0448515 1.0448515 1.1951561 1.1951561 1.2905151 1.2905151 1.4171492 1.4171492 1.4465051 1.4465051 1.5233345 1.5233345 1.5967952 1.5967952 1.6505742 1.6505742 1.7243133 1.7243133 1.7911058 1.7911058 1.8658126 1.8658126 1.9047136 1.9047136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23536 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045478 -6.5045478 -6.5045032 -6.5045032 -5.7618523 -5.7618523 -3.3049199 -3.3049199 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119638 -1.5119638 -1.5104572 -1.5104572 -1.5078057 -1.5078057 -1.5049016 -1.5049016 -1.5045295 -1.5045295 -1.5019982 -1.5019982 -1.5010420 -1.5010420 -1.4993818 -1.4993818 -1.4985975 -1.4985975 -1.4966099 -1.4966099 -0.0764365 -0.0764365 0.0500191 0.0500191 0.2275700 0.2275700 0.3413854 0.3413854 0.4082958 0.4082958 0.4398559 0.4398559 0.4607186 0.4607186 0.4922663 0.4922663 0.5319150 0.5319150 0.6497446 0.6497446 0.6872280 0.6872280 0.7437577 0.7437577 0.8343071 0.8343071 0.9522850 0.9522850 1.0441789 1.0441789 1.1944657 1.1944657 1.2898026 1.2898026 1.4172617 1.4172617 1.4471800 1.4471800 1.5235520 1.5235520 1.5965053 1.5965053 1.6506211 1.6506211 1.7250454 1.7250454 1.7919976 1.7919976 1.8663054 1.8663054 1.9050881 1.9050881 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23649 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045479 -6.5045479 -6.5045031 -6.5045031 -5.7618523 -5.7618523 -3.3049199 -3.3049199 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119630 -1.5119630 -1.5104590 -1.5104590 -1.5078053 -1.5078053 -1.5049034 -1.5049034 -1.5045290 -1.5045290 -1.5019963 -1.5019963 -1.5010420 -1.5010420 -1.4993818 -1.4993818 -1.4985977 -1.4985977 -1.4966101 -1.4966101 -0.0763743 -0.0763743 0.0499083 0.0499083 0.2274621 0.2274621 0.3415787 0.3415787 0.4082705 0.4082705 0.4398213 0.4398213 0.4607704 0.4607704 0.4923381 0.4923381 0.5319127 0.5319127 0.6497152 0.6497152 0.6870653 0.6870653 0.7437149 0.7437149 0.8347569 0.8347569 0.9527895 0.9527895 1.0435090 1.0435090 1.1937746 1.1937746 1.2890888 1.2890888 1.4173680 1.4173680 1.4478558 1.4478558 1.5237776 1.5237776 1.5962147 1.5962147 1.6506654 1.6506654 1.7257808 1.7257808 1.7928889 1.7928889 1.8667991 1.8667991 1.9054637 1.9054637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23761 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142191 -6.5142191 -6.5119892 -6.5119892 -6.5116586 -6.5116586 -6.5045480 -6.5045480 -6.5045031 -6.5045031 -5.7618523 -5.7618523 -3.3049199 -3.3049199 -3.2771132 -3.2771132 -3.2564176 -3.2564176 -1.5119622 -1.5119622 -1.5104608 -1.5104608 -1.5078049 -1.5078049 -1.5049052 -1.5049052 -1.5045286 -1.5045286 -1.5019945 -1.5019945 -1.5010419 -1.5010419 -1.4993818 -1.4993818 -1.4985978 -1.4985978 -1.4966102 -1.4966102 -0.0763120 -0.0763120 0.0497973 0.0497973 0.2273547 0.2273547 0.3417716 0.3417716 0.4082451 0.4082451 0.4397866 0.4397866 0.4608215 0.4608215 0.4924097 0.4924097 0.5319119 0.5319119 0.6496859 0.6496859 0.6869028 0.6869028 0.7436719 0.7436719 0.8352078 0.8352078 0.9532946 0.9532946 1.0428418 1.0428418 1.1930828 1.1930828 1.2883737 1.2883737 1.4174683 1.4174683 1.4485319 1.4485319 1.5240112 1.5240112 1.5959235 1.5959235 1.6507070 1.6507070 1.7265194 1.7265194 1.7937797 1.7937797 1.8672939 1.8672939 1.9058403 1.9058403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23874 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116600 -6.5116600 -6.5045543 -6.5045543 -6.5045062 -6.5045062 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771134 -3.2771134 -3.2564190 -3.2564190 -1.5119639 -1.5119639 -1.5104696 -1.5104696 -1.5078067 -1.5078067 -1.5049097 -1.5049097 -1.5045296 -1.5045296 -1.5020884 -1.5020884 -1.5011203 -1.5011203 -1.4993865 -1.4993865 -1.4986337 -1.4986337 -1.4966278 -1.4966278 -0.0762495 -0.0762495 0.0496859 0.0496859 0.2272477 0.2272477 0.3419628 0.3419628 0.4082182 0.4082182 0.4397516 0.4397516 0.4608716 0.4608716 0.4924810 0.4924810 0.5319045 0.5319045 0.6496557 0.6496557 0.6867327 0.6867327 0.7436268 0.7436268 0.8356591 0.8356591 0.9537990 0.9537990 1.0421733 1.0421733 1.1923879 1.1923879 1.2876569 1.2876569 1.4175561 1.4175561 1.4491611 1.4491611 1.5242421 1.5242421 1.5956316 1.5956316 1.6507258 1.6507258 1.7272465 1.7272465 1.7946533 1.7946533 1.8677778 1.8677778 1.9062119 1.9062119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23986 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045543 -6.5045543 -6.5045061 -6.5045061 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771134 -3.2771134 -3.2564190 -3.2564190 -1.5119631 -1.5119631 -1.5104714 -1.5104714 -1.5078063 -1.5078063 -1.5049115 -1.5049115 -1.5045292 -1.5045292 -1.5020866 -1.5020866 -1.5011205 -1.5011205 -1.4993865 -1.4993865 -1.4986340 -1.4986340 -1.4966281 -1.4966281 -0.0761869 -0.0761869 0.0495745 0.0495745 0.2271413 0.2271413 0.3421549 0.3421549 0.4081928 0.4081928 0.4397167 0.4397167 0.4609214 0.4609214 0.4925523 0.4925523 0.5319067 0.5319067 0.6496264 0.6496264 0.6865707 0.6865707 0.7435834 0.7435834 0.8361122 0.8361122 0.9543053 0.9543053 1.0415118 1.0415118 1.1916947 1.1916947 1.2869394 1.2869394 1.4176458 1.4176458 1.4498365 1.4498365 1.5244918 1.5244918 1.5953392 1.5953392 1.6507624 1.6507624 1.7279909 1.7279909 1.7955429 1.7955429 1.8682745 1.8682745 1.9065905 1.9065905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24099 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045544 -6.5045544 -6.5045061 -6.5045061 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771134 -3.2771134 -3.2564190 -3.2564190 -1.5119623 -1.5119623 -1.5104733 -1.5104733 -1.5078059 -1.5078059 -1.5049133 -1.5049133 -1.5045287 -1.5045287 -1.5020848 -1.5020848 -1.5011207 -1.5011207 -1.4993865 -1.4993865 -1.4986342 -1.4986342 -1.4966283 -1.4966283 -0.0761241 -0.0761241 0.0494629 0.0494629 0.2270354 0.2270354 0.3423466 0.3423466 0.4081673 0.4081673 0.4396817 0.4396817 0.4609706 0.4609706 0.4926235 0.4926235 0.5319105 0.5319105 0.6495972 0.6495972 0.6864088 0.6864088 0.7435398 0.7435398 0.8365665 0.8365665 0.9548120 0.9548120 1.0408532 1.0408532 1.1910008 1.1910008 1.2862207 1.2862207 1.4177307 1.4177307 1.4505109 1.4505109 1.5247499 1.5247499 1.5950463 1.5950463 1.6507966 1.6507966 1.7287383 1.7287383 1.7964319 1.7964319 1.8687721 1.8687721 1.9069700 1.9069700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24212 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045545 -6.5045545 -6.5045060 -6.5045060 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564190 -3.2564190 -1.5119615 -1.5119615 -1.5104751 -1.5104751 -1.5078055 -1.5078055 -1.5049151 -1.5049151 -1.5045283 -1.5045283 -1.5020830 -1.5020830 -1.5011209 -1.5011209 -1.4993865 -1.4993865 -1.4986345 -1.4986345 -1.4966286 -1.4966286 -0.0760612 -0.0760612 0.0493512 0.0493512 0.2269300 0.2269300 0.3425379 0.3425379 0.4081418 0.4081418 0.4396465 0.4396465 0.4610192 0.4610192 0.4926943 0.4926943 0.5319159 0.5319159 0.6495679 0.6495679 0.6862472 0.6862472 0.7434961 0.7434961 0.8370219 0.8370219 0.9553191 0.9553191 1.0401974 1.0401974 1.1903064 1.1903064 1.2855007 1.2855007 1.4178110 1.4178110 1.4511840 1.4511840 1.5250164 1.5250164 1.5947529 1.5947529 1.6508285 1.6508285 1.7294883 1.7294883 1.7973202 1.7973202 1.8692706 1.8692706 1.9073504 1.9073504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24324 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045546 -6.5045546 -6.5045059 -6.5045059 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564190 -3.2564190 -1.5119607 -1.5119607 -1.5104769 -1.5104769 -1.5078051 -1.5078051 -1.5049169 -1.5049169 -1.5045279 -1.5045279 -1.5020812 -1.5020812 -1.5011211 -1.5011211 -1.4993865 -1.4993865 -1.4986348 -1.4986348 -1.4966288 -1.4966288 -0.0759982 -0.0759982 0.0492393 0.0492393 0.2268251 0.2268251 0.3427288 0.3427288 0.4081163 0.4081163 0.4396113 0.4396113 0.4610671 0.4610671 0.4927650 0.4927650 0.5319228 0.5319228 0.6495388 0.6495388 0.6860857 0.6860857 0.7434522 0.7434522 0.8374783 0.8374783 0.9558267 0.9558267 1.0395447 1.0395447 1.1896113 1.1896113 1.2847797 1.2847797 1.4178869 1.4178869 1.4518554 1.4518554 1.5252913 1.5252913 1.5944590 1.5944590 1.6508581 1.6508581 1.7302410 1.7302410 1.7982080 1.7982080 1.8697701 1.8697701 1.9077318 1.9077318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24437 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045547 -6.5045547 -6.5045059 -6.5045059 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119599 -1.5119599 -1.5104788 -1.5104788 -1.5078047 -1.5078047 -1.5049186 -1.5049186 -1.5045274 -1.5045274 -1.5020794 -1.5020794 -1.5011213 -1.5011213 -1.4993864 -1.4993864 -1.4986351 -1.4986351 -1.4966290 -1.4966290 -0.0759351 -0.0759351 0.0491273 0.0491273 0.2267207 0.2267207 0.3429192 0.3429192 0.4080908 0.4080908 0.4395759 0.4395759 0.4611144 0.4611144 0.4928354 0.4928354 0.5319314 0.5319314 0.6495096 0.6495096 0.6859245 0.6859245 0.7434081 0.7434081 0.8379357 0.8379357 0.9563346 0.9563346 1.0388950 1.0388950 1.1889157 1.1889157 1.2840574 1.2840574 1.4179587 1.4179587 1.4525247 1.4525247 1.5255748 1.5255748 1.5941647 1.5941647 1.6508856 1.6508856 1.7309961 1.7309961 1.7990950 1.7990950 1.8702705 1.8702705 1.9081142 1.9081142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24550 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119929 -6.5119929 -6.5116601 -6.5116601 -6.5045548 -6.5045548 -6.5045058 -6.5045058 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119591 -1.5119591 -1.5104806 -1.5104806 -1.5078043 -1.5078043 -1.5049204 -1.5049204 -1.5045270 -1.5045270 -1.5020776 -1.5020776 -1.5011215 -1.5011215 -1.4993864 -1.4993864 -1.4986353 -1.4986353 -1.4966293 -1.4966293 -0.0758719 -0.0758719 0.0490151 0.0490151 0.2266168 0.2266168 0.3431093 0.3431093 0.4080652 0.4080652 0.4395404 0.4395404 0.4611610 0.4611610 0.4929054 0.4929054 0.5319416 0.5319416 0.6494805 0.6494805 0.6857635 0.6857635 0.7433640 0.7433640 0.8383942 0.8383942 0.9568429 0.9568429 1.0382483 1.0382483 1.1882195 1.1882195 1.2833341 1.2833341 1.4180267 1.4180267 1.4531915 1.4531915 1.5258669 1.5258669 1.5938699 1.5938699 1.6509110 1.6509110 1.7317537 1.7317537 1.7999814 1.7999814 1.8707719 1.8707719 1.9084975 1.9084975 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24662 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116601 -6.5116601 -6.5045549 -6.5045549 -6.5045057 -6.5045057 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119583 -1.5119583 -1.5104824 -1.5104824 -1.5078039 -1.5078039 -1.5049222 -1.5049222 -1.5045266 -1.5045266 -1.5020758 -1.5020758 -1.5011216 -1.5011216 -1.4993864 -1.4993864 -1.4986356 -1.4986356 -1.4966295 -1.4966295 -0.0758085 -0.0758085 0.0489028 0.0489028 0.2265134 0.2265134 0.3432988 0.3432988 0.4080397 0.4080397 0.4395049 0.4395049 0.4612070 0.4612070 0.4929752 0.4929752 0.5319535 0.5319535 0.6494514 0.6494514 0.6856026 0.6856026 0.7433196 0.7433196 0.8388538 0.8388538 0.9573513 0.9573513 1.0376048 1.0376048 1.1875228 1.1875228 1.2826096 1.2826096 1.4180910 1.4180910 1.4538556 1.4538556 1.5261676 1.5261676 1.5935747 1.5935747 1.6509343 1.6509343 1.7325135 1.7325135 1.8008670 1.8008670 1.8712742 1.8712742 1.9088817 1.9088817 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24775 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116601 -6.5116601 -6.5045550 -6.5045550 -6.5045057 -6.5045057 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119575 -1.5119575 -1.5104843 -1.5104843 -1.5078035 -1.5078035 -1.5049240 -1.5049240 -1.5045261 -1.5045261 -1.5020740 -1.5020740 -1.5011218 -1.5011218 -1.4993864 -1.4993864 -1.4986359 -1.4986359 -1.4966298 -1.4966298 -0.0757450 -0.0757450 0.0487903 0.0487903 0.2264105 0.2264105 0.3434880 0.3434880 0.4080141 0.4080141 0.4394692 0.4394692 0.4612523 0.4612523 0.4930446 0.4930446 0.5319671 0.5319671 0.6494224 0.6494224 0.6854420 0.6854420 0.7432752 0.7432752 0.8393143 0.8393143 0.9578600 0.9578600 1.0369645 1.0369645 1.1868256 1.1868256 1.2818840 1.2818840 1.4181519 1.4181519 1.4545167 1.4545167 1.5264771 1.5264771 1.5932791 1.5932791 1.6509557 1.6509557 1.7332756 1.7332756 1.8017519 1.8017519 1.8717775 1.8717775 1.9092668 1.9092668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.24887 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116601 -6.5116601 -6.5045551 -6.5045551 -6.5045056 -6.5045056 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119567 -1.5119567 -1.5104861 -1.5104861 -1.5078031 -1.5078031 -1.5049258 -1.5049258 -1.5045257 -1.5045257 -1.5020722 -1.5020722 -1.5011220 -1.5011220 -1.4993863 -1.4993863 -1.4986361 -1.4986361 -1.4966300 -1.4966300 -0.0756814 -0.0756814 0.0486777 0.0486777 0.2263082 0.2263082 0.3436767 0.3436767 0.4079885 0.4079885 0.4394334 0.4394334 0.4612970 0.4612970 0.4931136 0.4931136 0.5319823 0.5319823 0.6493934 0.6493934 0.6852816 0.6852816 0.7432306 0.7432306 0.8397758 0.8397758 0.9583689 0.9583689 1.0363274 1.0363274 1.1861279 1.1861279 1.2811574 1.2811574 1.4182097 1.4182097 1.4551744 1.4551744 1.5267954 1.5267954 1.5929831 1.5929831 1.6509751 1.6509751 1.7340397 1.7340397 1.8026360 1.8026360 1.8722817 1.8722817 1.9096528 1.9096528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25000 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116601 -6.5116601 -6.5045552 -6.5045552 -6.5045055 -6.5045055 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119559 -1.5119559 -1.5104879 -1.5104879 -1.5078026 -1.5078026 -1.5049275 -1.5049275 -1.5045253 -1.5045253 -1.5020704 -1.5020704 -1.5011222 -1.5011222 -1.4993863 -1.4993863 -1.4986364 -1.4986364 -1.4966303 -1.4966303 -0.0756177 -0.0756177 0.0485649 0.0485649 0.2262063 0.2262063 0.3438650 0.3438650 0.4079630 0.4079630 0.4393975 0.4393975 0.4613410 0.4613410 0.4931823 0.4931823 0.5319993 0.5319993 0.6493644 0.6493644 0.6851214 0.6851214 0.7431859 0.7431859 0.8402383 0.8402383 0.9588778 0.9588778 1.0356936 1.0356936 1.1854297 1.1854297 1.2804297 1.2804297 1.4182643 1.4182643 1.4558285 1.4558285 1.5271224 1.5271224 1.5926869 1.5926869 1.6509928 1.6509928 1.7348058 1.7348058 1.8035193 1.8035193 1.8727869 1.8727869 1.9100397 1.9100397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3379.952 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25113 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116602 -6.5116602 -6.5045552 -6.5045552 -6.5045055 -6.5045055 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119551 -1.5119551 -1.5104897 -1.5104897 -1.5078022 -1.5078022 -1.5049293 -1.5049293 -1.5045248 -1.5045248 -1.5020686 -1.5020686 -1.5011224 -1.5011224 -1.4993863 -1.4993863 -1.4986366 -1.4986366 -1.4966305 -1.4966305 -0.0755539 -0.0755539 0.0484521 0.0484521 0.2261050 0.2261050 0.3440528 0.3440528 0.4079374 0.4079374 0.4393615 0.4393615 0.4613844 0.4613844 0.4932505 0.4932505 0.5320180 0.5320180 0.6493355 0.6493355 0.6849613 0.6849613 0.7431411 0.7431411 0.8407018 0.8407018 0.9593868 0.9593868 1.0350632 1.0350632 1.1847312 1.1847312 1.2797009 1.2797009 1.4183161 1.4183161 1.4564787 1.4564787 1.5274584 1.5274584 1.5923903 1.5923903 1.6510087 1.6510087 1.7355737 1.7355737 1.8044018 1.8044018 1.8732929 1.8732929 1.9104275 1.9104275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 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 15 708 4 allocate phsc 0.0 MB dimensions 708 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.50000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142215 -6.5142192 -6.5142192 -6.5119930 -6.5119930 -6.5116602 -6.5116602 -6.5045553 -6.5045553 -6.5045054 -6.5045054 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771135 -3.2771135 -3.2564191 -3.2564191 -1.5119542 -1.5119542 -1.5104916 -1.5104916 -1.5078018 -1.5078018 -1.5049311 -1.5049311 -1.5045244 -1.5045244 -1.5020669 -1.5020669 -1.5011225 -1.5011225 -1.4993862 -1.4993862 -1.4986369 -1.4986369 -1.4966307 -1.4966307 -0.0754900 -0.0754900 0.0483391 0.0483391 0.2260041 0.2260041 0.3442402 0.3442402 0.4079118 0.4079118 0.4393254 0.4393254 0.4614271 0.4614271 0.4933183 0.4933183 0.5320385 0.5320385 0.6493066 0.6493066 0.6848015 0.6848015 0.7430963 0.7430963 0.8411662 0.8411662 0.9598957 0.9598957 1.0344363 1.0344363 1.1840322 1.1840322 1.2789711 1.2789711 1.4183651 1.4183651 1.4571248 1.4571248 1.5278033 1.5278033 1.5920934 1.5920934 1.6510228 1.6510228 1.7363434 1.7363434 1.8052834 1.8052834 1.8738000 1.8738000 1.9108161 1.9108161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25338 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116563 -6.5116563 -6.5045553 -6.5045553 -6.5045024 -6.5045024 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119352 -1.5119352 -1.5104878 -1.5104878 -1.5076609 -1.5076609 -1.5049326 -1.5049326 -1.5044317 -1.5044317 -1.5020581 -1.5020581 -1.5011135 -1.5011135 -1.4993456 -1.4993456 -1.4986357 -1.4986357 -1.4966261 -1.4966261 -0.0754252 -0.0754252 0.0482260 0.0482260 0.2259043 0.2259043 0.3444283 0.3444283 0.4078875 0.4078875 0.4392935 0.4392935 0.4614733 0.4614733 0.4933876 0.4933876 0.5320620 0.5320620 0.6492787 0.6492787 0.6846429 0.6846429 0.7430514 0.7430514 0.8416344 0.8416344 0.9604098 0.9604098 1.0338139 1.0338139 1.1833437 1.1833437 1.2782606 1.2782606 1.4184183 1.4184183 1.4577677 1.4577677 1.5281617 1.5281617 1.5918109 1.5918109 1.6510468 1.6510468 1.7371282 1.7371282 1.8062014 1.8062014 1.8743156 1.8743156 1.9112201 1.9112201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25450 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045554 -6.5045554 -6.5045024 -6.5045024 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119344 -1.5119344 -1.5104896 -1.5104896 -1.5076607 -1.5076607 -1.5049343 -1.5049343 -1.5044313 -1.5044313 -1.5020563 -1.5020563 -1.5011137 -1.5011137 -1.4993456 -1.4993456 -1.4986360 -1.4986360 -1.4966264 -1.4966264 -0.0753611 -0.0753611 0.0481128 0.0481128 0.2258045 0.2258045 0.3446147 0.3446147 0.4078620 0.4078620 0.4392572 0.4392572 0.4615147 0.4615147 0.4934544 0.4934544 0.5320861 0.5320861 0.6492499 0.6492499 0.6844834 0.6844834 0.7430063 0.7430063 0.8421006 0.8421006 0.9609184 0.9609184 1.0331940 1.0331940 1.1826439 1.1826439 1.2775287 1.2775287 1.4184623 1.4184623 1.4584048 1.4584048 1.5285246 1.5285246 1.5915135 1.5915135 1.6510577 1.6510577 1.7379011 1.7379011 1.8070814 1.8070814 1.8748245 1.8748245 1.9116107 1.9116107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25563 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045554 -6.5045554 -6.5045023 -6.5045023 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119335 -1.5119335 -1.5104914 -1.5104914 -1.5076605 -1.5076605 -1.5049361 -1.5049361 -1.5044309 -1.5044309 -1.5020546 -1.5020546 -1.5011139 -1.5011139 -1.4993456 -1.4993456 -1.4986362 -1.4986362 -1.4966266 -1.4966266 -0.0752969 -0.0752969 0.0479995 0.0479995 0.2257052 0.2257052 0.3448007 0.3448007 0.4078365 0.4078365 0.4392207 0.4392207 0.4615556 0.4615556 0.4935207 0.4935207 0.5321119 0.5321119 0.6492212 0.6492212 0.6843242 0.6843242 0.7429612 0.7429612 0.8425678 0.8425678 0.9614268 0.9614268 1.0325778 1.0325778 1.1819438 1.1819438 1.2767958 1.2767958 1.4185041 1.4185041 1.4590372 1.4590372 1.5288966 1.5288966 1.5912159 1.5912159 1.6510671 1.6510671 1.7386755 1.7386755 1.8079603 1.8079603 1.8753343 1.8753343 1.9120021 1.9120021 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25676 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045555 -6.5045555 -6.5045022 -6.5045022 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119327 -1.5119327 -1.5104933 -1.5104933 -1.5076603 -1.5076603 -1.5049378 -1.5049378 -1.5044306 -1.5044306 -1.5020528 -1.5020528 -1.5011141 -1.5011141 -1.4993457 -1.4993457 -1.4986365 -1.4986365 -1.4966268 -1.4966268 -0.0752326 -0.0752326 0.0478862 0.0478862 0.2256064 0.2256064 0.3449861 0.3449861 0.4078110 0.4078110 0.4391842 0.4391842 0.4615958 0.4615958 0.4935865 0.4935865 0.5321396 0.5321396 0.6491925 0.6491925 0.6841652 0.6841652 0.7429160 0.7429160 0.8430359 0.8430359 0.9619349 0.9619349 1.0319654 1.0319654 1.1812434 1.1812434 1.2760620 1.2760620 1.4185436 1.4185436 1.4596647 1.4596647 1.5292776 1.5292776 1.5909182 1.5909182 1.6510751 1.6510751 1.7394512 1.7394512 1.8088384 1.8088384 1.8758451 1.8758451 1.9123944 1.9123944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045556 -6.5045556 -6.5045022 -6.5045022 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119318 -1.5119318 -1.5104951 -1.5104951 -1.5076601 -1.5076601 -1.5049395 -1.5049395 -1.5044302 -1.5044302 -1.5020510 -1.5020510 -1.5011143 -1.5011143 -1.4993457 -1.4993457 -1.4986368 -1.4986368 -1.4966271 -1.4966271 -0.0751682 -0.0751682 0.0477727 0.0477727 0.2255081 0.2255081 0.3451711 0.3451711 0.4077855 0.4077855 0.4391476 0.4391476 0.4616353 0.4616353 0.4936517 0.4936517 0.5321692 0.5321692 0.6491639 0.6491639 0.6840063 0.6840063 0.7428707 0.7428707 0.8435048 0.8435048 0.9624426 0.9624426 1.0313568 1.0313568 1.1805427 1.1805427 1.2753272 1.2753272 1.4185811 1.4185811 1.4602870 1.4602870 1.5296677 1.5296677 1.5906202 1.5906202 1.6510816 1.6510816 1.7402283 1.7402283 1.8097154 1.8097154 1.8763567 1.8763567 1.9127875 1.9127875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25901 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142111 -6.5142111 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045557 -6.5045557 -6.5045021 -6.5045021 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119309 -1.5119309 -1.5104969 -1.5104969 -1.5076599 -1.5076599 -1.5049413 -1.5049413 -1.5044298 -1.5044298 -1.5020493 -1.5020493 -1.5011145 -1.5011145 -1.4993457 -1.4993457 -1.4986371 -1.4986371 -1.4966273 -1.4966273 -0.0751037 -0.0751037 0.0476591 0.0476591 0.2254104 0.2254104 0.3453556 0.3453556 0.4077600 0.4077600 0.4391109 0.4391109 0.4616742 0.4616742 0.4937164 0.4937164 0.5322006 0.5322006 0.6491353 0.6491353 0.6838477 0.6838477 0.7428254 0.7428254 0.8439746 0.8439746 0.9629497 0.9629497 1.0307521 1.0307521 1.1798417 1.1798417 1.2745914 1.2745914 1.4186166 1.4186166 1.4609040 1.4609040 1.5300669 1.5300669 1.5903222 1.5903222 1.6510867 1.6510867 1.7410065 1.7410065 1.8105913 1.8105913 1.8768694 1.8768694 1.9131814 1.9131814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26014 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119925 -6.5119925 -6.5116564 -6.5116564 -6.5045558 -6.5045558 -6.5045020 -6.5045020 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119301 -1.5119301 -1.5104987 -1.5104987 -1.5076597 -1.5076597 -1.5049430 -1.5049430 -1.5044295 -1.5044295 -1.5020475 -1.5020475 -1.5011147 -1.5011147 -1.4993458 -1.4993458 -1.4986373 -1.4986373 -1.4966275 -1.4966275 -0.0750392 -0.0750392 0.0475455 0.0475455 0.2253131 0.2253131 0.3455396 0.3455396 0.4077345 0.4077345 0.4390740 0.4390740 0.4617125 0.4617125 0.4937804 0.4937804 0.5322338 0.5322338 0.6491067 0.6491067 0.6836892 0.6836892 0.7427800 0.7427800 0.8444453 0.8444453 0.9634563 0.9634563 1.0301514 1.0301514 1.1791405 1.1791405 1.2738547 1.2738547 1.4186502 1.4186502 1.4615156 1.4615156 1.5304752 1.5304752 1.5900241 1.5900241 1.6510906 1.6510906 1.7417858 1.7417858 1.8114662 1.8114662 1.8773829 1.8773829 1.9135762 1.9135762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116564 -6.5116564 -6.5045559 -6.5045559 -6.5045020 -6.5045020 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119292 -1.5119292 -1.5105005 -1.5105005 -1.5076595 -1.5076595 -1.5049447 -1.5049447 -1.5044291 -1.5044291 -1.5020457 -1.5020457 -1.5011148 -1.5011148 -1.4993458 -1.4993458 -1.4986376 -1.4986376 -1.4966277 -1.4966277 -0.0749745 -0.0749745 0.0474317 0.0474317 0.2252164 0.2252164 0.3457232 0.3457232 0.4077091 0.4077091 0.4390371 0.4390371 0.4617501 0.4617501 0.4938438 0.4938438 0.5322690 0.5322690 0.6490782 0.6490782 0.6835310 0.6835310 0.7427346 0.7427346 0.8449168 0.8449168 0.9639622 0.9639622 1.0295549 1.0295549 1.1784390 1.1784390 1.2731171 1.2731171 1.4186820 1.4186820 1.4621216 1.4621216 1.5308926 1.5308926 1.5897259 1.5897259 1.6510932 1.6510932 1.7425662 1.7425662 1.8123400 1.8123400 1.8778974 1.8778974 1.9139717 1.9139717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116564 -6.5116564 -6.5045560 -6.5045560 -6.5045019 -6.5045019 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119284 -1.5119284 -1.5105024 -1.5105024 -1.5076593 -1.5076593 -1.5049464 -1.5049464 -1.5044288 -1.5044288 -1.5020440 -1.5020440 -1.5011150 -1.5011150 -1.4993458 -1.4993458 -1.4986378 -1.4986378 -1.4966280 -1.4966280 -0.0749098 -0.0749098 0.0473180 0.0473180 0.2251203 0.2251203 0.3459062 0.3459062 0.4076838 0.4076838 0.4390001 0.4390001 0.4617871 0.4617871 0.4939066 0.4939066 0.5323061 0.5323061 0.6490497 0.6490497 0.6833729 0.6833729 0.7426892 0.7426892 0.8453891 0.8453891 0.9644673 0.9644673 1.0289626 1.0289626 1.1777374 1.1777374 1.2723785 1.2723785 1.4187121 1.4187121 1.4627219 1.4627219 1.5313192 1.5313192 1.5894277 1.5894277 1.6510946 1.6510946 1.7433474 1.7433474 1.8132127 1.8132127 1.8784128 1.8784128 1.9143680 1.9143680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045561 -6.5045561 -6.5045018 -6.5045018 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119275 -1.5119275 -1.5105042 -1.5105042 -1.5076591 -1.5076591 -1.5049481 -1.5049481 -1.5044284 -1.5044284 -1.5020422 -1.5020422 -1.5011152 -1.5011152 -1.4993458 -1.4993458 -1.4986381 -1.4986381 -1.4966282 -1.4966282 -0.0748450 -0.0748450 0.0472041 0.0472041 0.2250246 0.2250246 0.3460887 0.3460887 0.4076584 0.4076584 0.4389629 0.4389629 0.4618235 0.4618235 0.4939687 0.4939687 0.5323451 0.5323451 0.6490213 0.6490213 0.6832150 0.6832150 0.7426437 0.7426437 0.8458623 0.8458623 0.9649715 0.9649715 1.0283746 1.0283746 1.1770355 1.1770355 1.2716391 1.2716391 1.4187407 1.4187407 1.4633164 1.4633164 1.5317548 1.5317548 1.5891294 1.5891294 1.6510948 1.6510948 1.7441295 1.7441295 1.8140843 1.8140843 1.8789291 1.8789291 1.9147651 1.9147651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045561 -6.5045561 -6.5045018 -6.5045018 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119266 -1.5119266 -1.5105060 -1.5105060 -1.5076589 -1.5076589 -1.5049498 -1.5049498 -1.5044280 -1.5044280 -1.5020404 -1.5020404 -1.5011154 -1.5011154 -1.4993459 -1.4993459 -1.4986384 -1.4986384 -1.4966284 -1.4966284 -0.0747802 -0.0747802 0.0470902 0.0470902 0.2249294 0.2249294 0.3462707 0.3462707 0.4076331 0.4076331 0.4389257 0.4389257 0.4618592 0.4618592 0.4940301 0.4940301 0.5323860 0.5323860 0.6489930 0.6489930 0.6830574 0.6830574 0.7425982 0.7425982 0.8463362 0.8463362 0.9654747 0.9654747 1.0277911 1.0277911 1.1763335 1.1763335 1.2708988 1.2708988 1.4187677 1.4187677 1.4639049 1.4639049 1.5321995 1.5321995 1.5888312 1.5888312 1.6510940 1.6510940 1.7449122 1.7449122 1.8149546 1.8149546 1.8794464 1.8794464 1.9151630 1.9151630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045562 -6.5045562 -6.5045017 -6.5045017 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119257 -1.5119257 -1.5105078 -1.5105078 -1.5076587 -1.5076587 -1.5049515 -1.5049515 -1.5044277 -1.5044277 -1.5020387 -1.5020387 -1.5011155 -1.5011155 -1.4993459 -1.4993459 -1.4986386 -1.4986386 -1.4966286 -1.4966286 -0.0747152 -0.0747152 0.0469762 0.0469762 0.2248348 0.2248348 0.3464522 0.3464522 0.4076078 0.4076078 0.4388884 0.4388884 0.4618943 0.4618943 0.4940909 0.4940909 0.5324289 0.5324289 0.6489646 0.6489646 0.6828999 0.6828999 0.7425526 0.7425526 0.8468109 0.8468109 0.9659767 0.9659767 1.0272122 1.0272122 1.1756314 1.1756314 1.2701576 1.2701576 1.4187932 1.4187932 1.4644874 1.4644874 1.5326533 1.5326533 1.5885330 1.5885330 1.6510921 1.6510921 1.7456956 1.7456956 1.8158237 1.8158237 1.8799646 1.8799646 1.9155616 1.9155616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045563 -6.5045563 -6.5045016 -6.5045016 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564188 -3.2564188 -1.5119249 -1.5119249 -1.5105096 -1.5105096 -1.5076585 -1.5076585 -1.5049532 -1.5049532 -1.5044273 -1.5044273 -1.5020369 -1.5020369 -1.5011157 -1.5011157 -1.4993459 -1.4993459 -1.4986389 -1.4986389 -1.4966288 -1.4966288 -0.0746502 -0.0746502 0.0468622 0.0468622 0.2247407 0.2247407 0.3466331 0.3466331 0.4075826 0.4075826 0.4388510 0.4388510 0.4619288 0.4619288 0.4941509 0.4941509 0.5324738 0.5324738 0.6489364 0.6489364 0.6827426 0.6827426 0.7425071 0.7425071 0.8472864 0.8472864 0.9664775 0.9664775 1.0266380 1.0266380 1.1749291 1.1749291 1.2694156 1.2694156 1.4188174 1.4188174 1.4650638 1.4650638 1.5331162 1.5331162 1.5882349 1.5882349 1.6510892 1.6510892 1.7464796 1.7464796 1.8166916 1.8166916 1.8804837 1.8804837 1.9159610 1.9159610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26802 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045564 -6.5045564 -6.5045016 -6.5045016 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119240 -1.5119240 -1.5105114 -1.5105114 -1.5076583 -1.5076583 -1.5049549 -1.5049549 -1.5044269 -1.5044269 -1.5020351 -1.5020351 -1.5011159 -1.5011159 -1.4993459 -1.4993459 -1.4986391 -1.4986391 -1.4966291 -1.4966291 -0.0745851 -0.0745851 0.0467482 0.0467482 0.2246471 0.2246471 0.3468136 0.3468136 0.4075574 0.4075574 0.4388134 0.4388134 0.4619627 0.4619627 0.4942101 0.4942101 0.5325206 0.5325206 0.6489082 0.6489082 0.6825855 0.6825855 0.7424615 0.7424615 0.8477626 0.8477626 0.9669769 0.9669769 1.0260687 1.0260687 1.1742267 1.1742267 1.2686727 1.2686727 1.4188402 1.4188402 1.4656339 1.4656339 1.5335880 1.5335880 1.5879369 1.5879369 1.6510853 1.6510853 1.7472640 1.7472640 1.8175582 1.8175582 1.8810038 1.8810038 1.9163611 1.9163611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26914 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142112 -6.5142112 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045565 -6.5045565 -6.5045015 -6.5045015 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119231 -1.5119231 -1.5105132 -1.5105132 -1.5076582 -1.5076582 -1.5049566 -1.5049566 -1.5044266 -1.5044266 -1.5020334 -1.5020334 -1.5011161 -1.5011161 -1.4993459 -1.4993459 -1.4986394 -1.4986394 -1.4966293 -1.4966293 -0.0745200 -0.0745200 0.0466341 0.0466341 0.2245541 0.2245541 0.3469935 0.3469935 0.4075323 0.4075323 0.4387758 0.4387758 0.4619960 0.4619960 0.4942686 0.4942686 0.5325694 0.5325694 0.6488800 0.6488800 0.6824286 0.6824286 0.7424160 0.7424160 0.8482396 0.8482396 0.9674747 0.9674747 1.0255045 1.0255045 1.1735243 1.1735243 1.2679291 1.2679291 1.4188617 1.4188617 1.4661978 1.4661978 1.5340687 1.5340687 1.5876391 1.5876391 1.6510806 1.6510806 1.7480488 1.7480488 1.8184235 1.8184235 1.8815248 1.8815248 1.9167620 1.9167620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045566 -6.5045566 -6.5045015 -6.5045015 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119222 -1.5119222 -1.5105150 -1.5105150 -1.5076580 -1.5076580 -1.5049583 -1.5049583 -1.5044262 -1.5044262 -1.5020316 -1.5020316 -1.5011162 -1.5011162 -1.4993460 -1.4993460 -1.4986396 -1.4986396 -1.4966295 -1.4966295 -0.0744548 -0.0744548 0.0465200 0.0465200 0.2244615 0.2244615 0.3471729 0.3471729 0.4075072 0.4075072 0.4387381 0.4387381 0.4620286 0.4620286 0.4943263 0.4943263 0.5326202 0.5326202 0.6488519 0.6488519 0.6822719 0.6822719 0.7423704 0.7423704 0.8487173 0.8487173 0.9679708 0.9679708 1.0249454 1.0249454 1.1728218 1.1728218 1.2671846 1.2671846 1.4188820 1.4188820 1.4667554 1.4667554 1.5345584 1.5345584 1.5873415 1.5873415 1.6510750 1.6510750 1.7488339 1.7488339 1.8192874 1.8192874 1.8820468 1.8820468 1.9171636 1.9171636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27140 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045566 -6.5045566 -6.5045014 -6.5045014 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119213 -1.5119213 -1.5105168 -1.5105168 -1.5076578 -1.5076578 -1.5049599 -1.5049599 -1.5044258 -1.5044258 -1.5020299 -1.5020299 -1.5011164 -1.5011164 -1.4993460 -1.4993460 -1.4986399 -1.4986399 -1.4966297 -1.4966297 -0.0743896 -0.0743896 0.0464059 0.0464059 0.2243695 0.2243695 0.3473517 0.3473517 0.4074822 0.4074822 0.4387003 0.4387003 0.4620607 0.4620607 0.4943832 0.4943832 0.5326730 0.5326730 0.6488238 0.6488238 0.6821154 0.6821154 0.7423249 0.7423249 0.8491957 0.8491957 0.9684650 0.9684650 1.0243916 1.0243916 1.1721193 1.1721193 1.2664393 1.2664393 1.4189012 1.4189012 1.4673066 1.4673066 1.5350568 1.5350568 1.5870441 1.5870441 1.6510685 1.6510685 1.7496191 1.7496191 1.8201500 1.8201500 1.8825696 1.8825696 1.9175659 1.9175659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116565 -6.5116565 -6.5045567 -6.5045567 -6.5045013 -6.5045013 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119205 -1.5119205 -1.5105186 -1.5105186 -1.5076576 -1.5076576 -1.5049616 -1.5049616 -1.5044255 -1.5044255 -1.5020281 -1.5020281 -1.5011166 -1.5011166 -1.4993460 -1.4993460 -1.4986401 -1.4986401 -1.4966299 -1.4966299 -0.0743243 -0.0743243 0.0462917 0.0462917 0.2242780 0.2242780 0.3475300 0.3475300 0.4074573 0.4074573 0.4386624 0.4386624 0.4620921 0.4620921 0.4944392 0.4944392 0.5327278 0.5327278 0.6487958 0.6487958 0.6819591 0.6819591 0.7422793 0.7422793 0.8496748 0.8496748 0.9689571 0.9689571 1.0238435 1.0238435 1.1714167 1.1714167 1.2656932 1.2656932 1.4189193 1.4189193 1.4678514 1.4678514 1.5355640 1.5355640 1.5867469 1.5867469 1.6510613 1.6510613 1.7504045 1.7504045 1.8210111 1.8210111 1.8830935 1.8830935 1.9179688 1.9179688 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045568 -6.5045568 -6.5045013 -6.5045013 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119196 -1.5119196 -1.5105204 -1.5105204 -1.5076574 -1.5076574 -1.5049633 -1.5049633 -1.5044251 -1.5044251 -1.5020263 -1.5020263 -1.5011167 -1.5011167 -1.4993460 -1.4993460 -1.4986404 -1.4986404 -1.4966301 -1.4966301 -0.0742590 -0.0742590 0.0461775 0.0461775 0.2241871 0.2241871 0.3477078 0.3477078 0.4074324 0.4074324 0.4386244 0.4386244 0.4621229 0.4621229 0.4944945 0.4944945 0.5327846 0.5327846 0.6487678 0.6487678 0.6818029 0.6818029 0.7422338 0.7422338 0.8501546 0.8501546 0.9694471 0.9694471 1.0233010 1.0233010 1.1707142 1.1707142 1.2649463 1.2649463 1.4189363 1.4189363 1.4683897 1.4683897 1.5360799 1.5360799 1.5864501 1.5864501 1.6510534 1.6510534 1.7511899 1.7511899 1.8218708 1.8218708 1.8836182 1.8836182 1.9183725 1.9183725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045569 -6.5045569 -6.5045012 -6.5045012 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119187 -1.5119187 -1.5105222 -1.5105222 -1.5076572 -1.5076572 -1.5049649 -1.5049649 -1.5044247 -1.5044247 -1.5020246 -1.5020246 -1.5011169 -1.5011169 -1.4993460 -1.4993460 -1.4986406 -1.4986406 -1.4966303 -1.4966303 -0.0741936 -0.0741936 0.0460634 0.0460634 0.2240966 0.2240966 0.3478850 0.3478850 0.4074076 0.4074076 0.4385863 0.4385863 0.4621532 0.4621532 0.4945488 0.4945488 0.5328435 0.5328435 0.6487399 0.6487399 0.6816470 0.6816470 0.7421883 0.7421883 0.8506350 0.8506350 0.9699345 0.9699345 1.0227645 1.0227645 1.1700117 1.1700117 1.2641987 1.2641987 1.4189523 1.4189523 1.4689216 1.4689216 1.5366044 1.5366044 1.5861536 1.5861536 1.6510447 1.6510447 1.7519752 1.7519752 1.8227291 1.8227291 1.8841439 1.8841439 1.9187769 1.9187769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045570 -6.5045570 -6.5045011 -6.5045011 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119178 -1.5119178 -1.5105240 -1.5105240 -1.5076570 -1.5076570 -1.5049666 -1.5049666 -1.5044244 -1.5044244 -1.5020228 -1.5020228 -1.5011170 -1.5011170 -1.4993460 -1.4993460 -1.4986408 -1.4986408 -1.4966305 -1.4966305 -0.0741281 -0.0741281 0.0459492 0.0459492 0.2240067 0.2240067 0.3480616 0.3480616 0.4073828 0.4073828 0.4385481 0.4385481 0.4621828 0.4621828 0.4946023 0.4946023 0.5329044 0.5329044 0.6487120 0.6487120 0.6814913 0.6814913 0.7421428 0.7421428 0.8511161 0.8511161 0.9704193 0.9704193 1.0222341 1.0222341 1.1693093 1.1693093 1.2634503 1.2634503 1.4189674 1.4189674 1.4694469 1.4694469 1.5371373 1.5371373 1.5858575 1.5858575 1.6510355 1.6510355 1.7527604 1.7527604 1.8235858 1.8235858 1.8846706 1.8846706 1.9191819 1.9191819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27703 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045570 -6.5045570 -6.5045011 -6.5045011 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119169 -1.5119169 -1.5105258 -1.5105258 -1.5076568 -1.5076568 -1.5049682 -1.5049682 -1.5044240 -1.5044240 -1.5020211 -1.5020211 -1.5011172 -1.5011172 -1.4993460 -1.4993460 -1.4986411 -1.4986411 -1.4966308 -1.4966308 -0.0740627 -0.0740627 0.0458350 0.0458350 0.2239173 0.2239173 0.3482377 0.3482377 0.4073582 0.4073582 0.4385098 0.4385098 0.4622118 0.4622118 0.4946549 0.4946549 0.5329674 0.5329674 0.6486842 0.6486842 0.6813357 0.6813357 0.7420974 0.7420974 0.8515979 0.8515979 0.9709012 0.9709012 1.0217101 1.0217101 1.1686069 1.1686069 1.2627012 1.2627012 1.4189815 1.4189815 1.4699658 1.4699658 1.5376786 1.5376786 1.5855619 1.5855619 1.6510256 1.6510256 1.7535454 1.7535454 1.8244410 1.8244410 1.8851982 1.8851982 1.9195876 1.9195876 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27815 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045571 -6.5045571 -6.5045010 -6.5045010 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119160 -1.5119160 -1.5105275 -1.5105275 -1.5076566 -1.5076566 -1.5049699 -1.5049699 -1.5044237 -1.5044237 -1.5020193 -1.5020193 -1.5011174 -1.5011174 -1.4993461 -1.4993461 -1.4986413 -1.4986413 -1.4966310 -1.4966310 -0.0739972 -0.0739972 0.0457208 0.0457208 0.2238284 0.2238284 0.3484132 0.3484132 0.4073336 0.4073336 0.4384715 0.4384715 0.4622403 0.4622403 0.4947066 0.4947066 0.5330324 0.5330324 0.6486565 0.6486565 0.6811804 0.6811804 0.7420520 0.7420520 0.8520802 0.8520802 0.9713800 0.9713800 1.0211928 1.0211928 1.1679047 1.1679047 1.2619514 1.2619514 1.4189947 1.4189947 1.4704782 1.4704782 1.5382281 1.5382281 1.5852667 1.5852667 1.6510151 1.6510151 1.7543300 1.7543300 1.8252946 1.8252946 1.8857267 1.8857267 1.9199939 1.9199939 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045572 -6.5045572 -6.5045009 -6.5045009 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119151 -1.5119151 -1.5105293 -1.5105293 -1.5076564 -1.5076564 -1.5049715 -1.5049715 -1.5044233 -1.5044233 -1.5020176 -1.5020176 -1.5011175 -1.5011175 -1.4993461 -1.4993461 -1.4986415 -1.4986415 -1.4966312 -1.4966312 -0.0739316 -0.0739316 0.0456067 0.0456067 0.2237401 0.2237401 0.3485882 0.3485882 0.4073091 0.4073091 0.4384330 0.4384330 0.4622682 0.4622682 0.4947574 0.4947574 0.5330994 0.5330994 0.6486288 0.6486288 0.6810253 0.6810253 0.7420066 0.7420066 0.8525632 0.8525632 0.9718554 0.9718554 1.0206824 1.0206824 1.1672025 1.1672025 1.2612009 1.2612009 1.4190071 1.4190071 1.4709842 1.4709842 1.5387858 1.5387858 1.5849722 1.5849722 1.6510042 1.6510042 1.7551142 1.7551142 1.8261466 1.8261466 1.8862562 1.8862562 1.9204009 1.9204009 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045573 -6.5045573 -6.5045009 -6.5045009 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119142 -1.5119142 -1.5105311 -1.5105311 -1.5076562 -1.5076562 -1.5049731 -1.5049731 -1.5044229 -1.5044229 -1.5020158 -1.5020158 -1.5011177 -1.5011177 -1.4993461 -1.4993461 -1.4986418 -1.4986418 -1.4966314 -1.4966314 -0.0738661 -0.0738661 0.0454926 0.0454926 0.2236523 0.2236523 0.3487625 0.3487625 0.4072846 0.4072846 0.4383945 0.4383945 0.4622955 0.4622955 0.4948073 0.4948073 0.5331685 0.5331685 0.6486011 0.6486011 0.6808703 0.6808703 0.7419613 0.7419613 0.8530468 0.8530468 0.9723271 0.9723271 1.0201792 1.0201792 1.1665005 1.1665005 1.2604496 1.2604496 1.4190186 1.4190186 1.4714837 1.4714837 1.5393515 1.5393515 1.5846782 1.5846782 1.6509927 1.6509927 1.7558980 1.7558980 1.8269969 1.8269969 1.8867867 1.8867867 1.9208085 1.9208085 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142113 -6.5142113 -6.5119926 -6.5119926 -6.5116566 -6.5116566 -6.5045574 -6.5045574 -6.5045008 -6.5045008 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119133 -1.5119133 -1.5105329 -1.5105329 -1.5076560 -1.5076560 -1.5049747 -1.5049747 -1.5044226 -1.5044226 -1.5020141 -1.5020141 -1.5011178 -1.5011178 -1.4993461 -1.4993461 -1.4986420 -1.4986420 -1.4966316 -1.4966316 -0.0738005 -0.0738005 0.0453785 0.0453785 0.2235650 0.2235650 0.3489363 0.3489363 0.4072603 0.4072603 0.4383558 0.4383558 0.4623222 0.4623222 0.4948562 0.4948562 0.5332397 0.5332397 0.6485735 0.6485735 0.6807156 0.6807156 0.7419160 0.7419160 0.8535309 0.8535309 0.9727948 0.9727948 1.0196835 1.0196835 1.1657986 1.1657986 1.2596977 1.2596977 1.4190294 1.4190294 1.4719767 1.4719767 1.5399250 1.5399250 1.5843849 1.5843849 1.6509809 1.6509809 1.7566811 1.7566811 1.8278456 1.8278456 1.8873180 1.8873180 1.9212167 1.9212167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28266 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116566 -6.5116566 -6.5045574 -6.5045574 -6.5045008 -6.5045008 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119124 -1.5119124 -1.5105346 -1.5105346 -1.5076558 -1.5076558 -1.5049764 -1.5049764 -1.5044222 -1.5044222 -1.5020123 -1.5020123 -1.5011180 -1.5011180 -1.4993461 -1.4993461 -1.4986422 -1.4986422 -1.4966318 -1.4966318 -0.0737349 -0.0737349 0.0452644 0.0452644 0.2234782 0.2234782 0.3491096 0.3491096 0.4072360 0.4072360 0.4383171 0.4383171 0.4623483 0.4623483 0.4949041 0.4949041 0.5333129 0.5333129 0.6485459 0.6485459 0.6805610 0.6805610 0.7418707 0.7418707 0.8540156 0.8540156 0.9732583 0.9732583 1.0191956 1.0191956 1.1650970 1.1650970 1.2589451 1.2589451 1.4190395 1.4190395 1.4724634 1.4724634 1.5405062 1.5405062 1.5840924 1.5840924 1.6509686 1.6509686 1.7574636 1.7574636 1.8286925 1.8286925 1.8878504 1.8878504 1.9216255 1.9216255 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045575 -6.5045575 -6.5045007 -6.5045007 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119115 -1.5119115 -1.5105364 -1.5105364 -1.5076556 -1.5076556 -1.5049780 -1.5049780 -1.5044219 -1.5044219 -1.5020106 -1.5020106 -1.5011181 -1.5011181 -1.4993461 -1.4993461 -1.4986424 -1.4986424 -1.4966320 -1.4966320 -0.0736692 -0.0736692 0.0451504 0.0451504 0.2233920 0.2233920 0.3492822 0.3492822 0.4072118 0.4072118 0.4382783 0.4382783 0.4623739 0.4623739 0.4949511 0.4949511 0.5333882 0.5333882 0.6485184 0.6485184 0.6804067 0.6804067 0.7418256 0.7418256 0.8545009 0.8545009 0.9737171 0.9737171 1.0187158 1.0187158 1.1643955 1.1643955 1.2581919 1.2581919 1.4190488 1.4190488 1.4729437 1.4729437 1.5410949 1.5410949 1.5838006 1.5838006 1.6509559 1.6509559 1.7582454 1.7582454 1.8295377 1.8295377 1.8883837 1.8883837 1.9220349 1.9220349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045576 -6.5045576 -6.5045006 -6.5045006 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119106 -1.5119106 -1.5105382 -1.5105382 -1.5076555 -1.5076555 -1.5049796 -1.5049796 -1.5044215 -1.5044215 -1.5020088 -1.5020088 -1.5011183 -1.5011183 -1.4993461 -1.4993461 -1.4986426 -1.4986426 -1.4966322 -1.4966322 -0.0736036 -0.0736036 0.0450364 0.0450364 0.2233062 0.2233062 0.3494542 0.3494542 0.4071878 0.4071878 0.4382394 0.4382394 0.4623989 0.4623989 0.4949971 0.4949971 0.5334655 0.5334655 0.6484910 0.6484910 0.6802525 0.6802525 0.7417805 0.7417805 0.8549867 0.8549867 0.9741709 0.9741709 1.0182446 1.0182446 1.1636943 1.1636943 1.2574380 1.2574380 1.4190574 1.4190574 1.4734177 1.4734177 1.5416909 1.5416909 1.5835098 1.5835098 1.6509430 1.6509430 1.7590263 1.7590263 1.8303811 1.8303811 1.8889180 1.8889180 1.9224449 1.9224449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28604 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045577 -6.5045577 -6.5045006 -6.5045006 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119097 -1.5119097 -1.5105399 -1.5105399 -1.5076553 -1.5076553 -1.5049812 -1.5049812 -1.5044211 -1.5044211 -1.5020071 -1.5020071 -1.5011184 -1.5011184 -1.4993461 -1.4993461 -1.4986429 -1.4986429 -1.4966324 -1.4966324 -0.0735379 -0.0735379 0.0449225 0.0449225 0.2232210 0.2232210 0.3496257 0.3496257 0.4071638 0.4071638 0.4382004 0.4382004 0.4624234 0.4624234 0.4950421 0.4950421 0.5335449 0.5335449 0.6484636 0.6484636 0.6800985 0.6800985 0.7417354 0.7417354 0.8554730 0.8554730 0.9746193 0.9746193 1.0177823 1.0177823 1.1629933 1.1629933 1.2566834 1.2566834 1.4190654 1.4190654 1.4738854 1.4738854 1.5422941 1.5422941 1.5832200 1.5832200 1.6509297 1.6509297 1.7598063 1.7598063 1.8312227 1.8312227 1.8894532 1.8894532 1.9228555 1.9228555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045578 -6.5045578 -6.5045005 -6.5045005 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119088 -1.5119088 -1.5105417 -1.5105417 -1.5076551 -1.5076551 -1.5049828 -1.5049828 -1.5044208 -1.5044208 -1.5020054 -1.5020054 -1.5011186 -1.5011186 -1.4993461 -1.4993461 -1.4986431 -1.4986431 -1.4966325 -1.4966325 -0.0734723 -0.0734723 0.0448086 0.0448086 0.2231364 0.2231364 0.3497965 0.3497965 0.4071399 0.4071399 0.4381614 0.4381614 0.4624473 0.4624473 0.4950861 0.4950861 0.5336264 0.5336264 0.6484362 0.6484362 0.6799448 0.6799448 0.7416905 0.7416905 0.8559598 0.8559598 0.9750619 0.9750619 1.0173294 1.0173294 1.1622925 1.1622925 1.2559283 1.2559283 1.4190727 1.4190727 1.4743469 1.4743469 1.5429042 1.5429042 1.5829312 1.5829312 1.6509162 1.6509162 1.7605853 1.7605853 1.8320624 1.8320624 1.8899894 1.8899894 1.9232666 1.9232666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28829 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045578 -6.5045578 -6.5045005 -6.5045005 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119079 -1.5119079 -1.5105434 -1.5105434 -1.5076549 -1.5076549 -1.5049843 -1.5049843 -1.5044204 -1.5044204 -1.5020036 -1.5020036 -1.5011187 -1.5011187 -1.4993461 -1.4993461 -1.4986433 -1.4986433 -1.4966327 -1.4966327 -0.0734066 -0.0734066 0.0446948 0.0446948 0.2230522 0.2230522 0.3499668 0.3499668 0.4071162 0.4071162 0.4381222 0.4381222 0.4624707 0.4624707 0.4951291 0.4951291 0.5337099 0.5337099 0.6484090 0.6484090 0.6797912 0.6797912 0.7416456 0.7416456 0.8564471 0.8564471 0.9754983 0.9754983 1.0168862 1.0168862 1.1615921 1.1615921 1.2551725 1.2551725 1.4190794 1.4190794 1.4748023 1.4748023 1.5435210 1.5435210 1.5826437 1.5826437 1.6509025 1.6509025 1.7613633 1.7613633 1.8329002 1.8329002 1.8905266 1.8905266 1.9236783 1.9236783 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045579 -6.5045579 -6.5045004 -6.5045004 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119070 -1.5119070 -1.5105452 -1.5105452 -1.5076547 -1.5076547 -1.5049859 -1.5049859 -1.5044201 -1.5044201 -1.5020019 -1.5020019 -1.5011188 -1.5011188 -1.4993461 -1.4993461 -1.4986435 -1.4986435 -1.4966329 -1.4966329 -0.0733409 -0.0733409 0.0445811 0.0445811 0.2229686 0.2229686 0.3501364 0.3501364 0.4070925 0.4070925 0.4380830 0.4380830 0.4624935 0.4624935 0.4951711 0.4951711 0.5337955 0.5337955 0.6483817 0.6483817 0.6796379 0.6796379 0.7416007 0.7416007 0.8569349 0.8569349 0.9759280 0.9759280 1.0164533 1.0164533 1.1608919 1.1608919 1.2544161 1.2544161 1.4190855 1.4190855 1.4752516 1.4752516 1.5441443 1.5441443 1.5823574 1.5823574 1.6508886 1.6508886 1.7621400 1.7621400 1.8337361 1.8337361 1.8910647 1.8910647 1.9240905 1.9240905 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045580 -6.5045580 -6.5045003 -6.5045003 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119061 -1.5119061 -1.5105469 -1.5105469 -1.5076545 -1.5076545 -1.5049875 -1.5049875 -1.5044197 -1.5044197 -1.5020001 -1.5020001 -1.5011190 -1.5011190 -1.4993461 -1.4993461 -1.4986437 -1.4986437 -1.4966331 -1.4966331 -0.0732752 -0.0732752 0.0444674 0.0444674 0.2228855 0.2228855 0.3503054 0.3503054 0.4070690 0.4070690 0.4380437 0.4380437 0.4625158 0.4625158 0.4952121 0.4952121 0.5338831 0.5338831 0.6483545 0.6483545 0.6794848 0.6794848 0.7415560 0.7415560 0.8574231 0.8574231 0.9763505 0.9763505 1.0160312 1.0160312 1.1601921 1.1601921 1.2536591 1.2536591 1.4190911 1.4190911 1.4756949 1.4756949 1.5447738 1.5447738 1.5820726 1.5820726 1.6508746 1.6508746 1.7629155 1.7629155 1.8345700 1.8345700 1.8916038 1.8916038 1.9245033 1.9245033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29167 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045581 -6.5045581 -6.5045003 -6.5045003 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119051 -1.5119051 -1.5105487 -1.5105487 -1.5076543 -1.5076543 -1.5049891 -1.5049891 -1.5044193 -1.5044193 -1.5019984 -1.5019984 -1.5011191 -1.5011191 -1.4993461 -1.4993461 -1.4986439 -1.4986439 -1.4966333 -1.4966333 -0.0732096 -0.0732096 0.0443538 0.0443538 0.2228029 0.2228029 0.3504739 0.3504739 0.4070455 0.4070455 0.4380043 0.4380043 0.4625375 0.4625375 0.4952520 0.4952520 0.5339728 0.5339728 0.6483274 0.6483274 0.6793318 0.6793318 0.7415113 0.7415113 0.8579118 0.8579118 0.9767653 0.9767653 1.0156203 1.0156203 1.1594926 1.1594926 1.2529015 1.2529015 1.4190961 1.4190961 1.4761322 1.4761322 1.5454093 1.5454093 1.5817893 1.5817893 1.6508604 1.6508604 1.7636897 1.7636897 1.8354019 1.8354019 1.8921438 1.8921438 1.9249165 1.9249165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045581 -6.5045581 -6.5045002 -6.5045002 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119042 -1.5119042 -1.5105504 -1.5105504 -1.5076541 -1.5076541 -1.5049906 -1.5049906 -1.5044190 -1.5044190 -1.5019967 -1.5019967 -1.5011193 -1.5011193 -1.4993461 -1.4993461 -1.4986441 -1.4986441 -1.4966335 -1.4966335 -0.0731439 -0.0731439 0.0442403 0.0442403 0.2227209 0.2227209 0.3506417 0.3506417 0.4070222 0.4070222 0.4379648 0.4379648 0.4625587 0.4625587 0.4952909 0.4952909 0.5340645 0.5340645 0.6483003 0.6483003 0.6791791 0.6791791 0.7414668 0.7414668 0.8584009 0.8584009 0.9771718 0.9771718 1.0152214 1.0152214 1.1587936 1.1587936 1.2521434 1.2521434 1.4191006 1.4191006 1.4765637 1.4765637 1.5460505 1.5460505 1.5815078 1.5815078 1.6508462 1.6508462 1.7644624 1.7644624 1.8362317 1.8362317 1.8926849 1.8926849 1.9253303 1.9253303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116567 -6.5116567 -6.5045582 -6.5045582 -6.5045002 -6.5045002 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119033 -1.5119033 -1.5105522 -1.5105522 -1.5076539 -1.5076539 -1.5049922 -1.5049922 -1.5044186 -1.5044186 -1.5019950 -1.5019950 -1.5011194 -1.5011194 -1.4993461 -1.4993461 -1.4986443 -1.4986443 -1.4966337 -1.4966337 -0.0730782 -0.0730782 0.0441269 0.0441269 0.2226393 0.2226393 0.3508088 0.3508088 0.4069990 0.4069990 0.4379252 0.4379252 0.4625794 0.4625794 0.4953287 0.4953287 0.5341582 0.5341582 0.6482733 0.6482733 0.6790266 0.6790266 0.7414223 0.7414223 0.8588904 0.8588904 0.9775694 0.9775694 1.0148348 1.0148348 1.1580949 1.1580949 1.2513847 1.2513847 1.4191046 1.4191046 1.4769895 1.4769895 1.5466971 1.5466971 1.5812281 1.5812281 1.6508320 1.6508320 1.7652336 1.7652336 1.8370594 1.8370594 1.8932269 1.8932269 1.9257446 1.9257446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045583 -6.5045583 -6.5045001 -6.5045001 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119024 -1.5119024 -1.5105539 -1.5105539 -1.5076537 -1.5076537 -1.5049937 -1.5049937 -1.5044183 -1.5044183 -1.5019932 -1.5019932 -1.5011195 -1.5011195 -1.4993461 -1.4993461 -1.4986445 -1.4986445 -1.4966339 -1.4966339 -0.0730126 -0.0730126 0.0440136 0.0440136 0.2225583 0.2225583 0.3509754 0.3509754 0.4069760 0.4069760 0.4378856 0.4378856 0.4625996 0.4625996 0.4953655 0.4953655 0.5342540 0.5342540 0.6482463 0.6482463 0.6788743 0.6788743 0.7413779 0.7413779 0.8593803 0.8593803 0.9779575 0.9779575 1.0144614 1.0144614 1.1573966 1.1573966 1.2506255 1.2506255 1.4191082 1.4191082 1.4774095 1.4774095 1.5473488 1.5473488 1.5809505 1.5809505 1.6508178 1.6508178 1.7660032 1.7660032 1.8378850 1.8378850 1.8937699 1.8937699 1.9261594 1.9261594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142114 -6.5142114 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045584 -6.5045584 -6.5045000 -6.5045000 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119015 -1.5119015 -1.5105556 -1.5105556 -1.5076535 -1.5076535 -1.5049953 -1.5049953 -1.5044179 -1.5044179 -1.5019915 -1.5019915 -1.5011196 -1.5011196 -1.4993461 -1.4993461 -1.4986447 -1.4986447 -1.4966340 -1.4966340 -0.0729470 -0.0729470 0.0439004 0.0439004 0.2224778 0.2224778 0.3511413 0.3511413 0.4069530 0.4069530 0.4378459 0.4378459 0.4626192 0.4626192 0.4954012 0.4954012 0.5343518 0.5343518 0.6482194 0.6482194 0.6787222 0.6787222 0.7413336 0.7413336 0.8598705 0.8598705 0.9783354 0.9783354 1.0141017 1.0141017 1.1566987 1.1566987 1.2498657 1.2498657 1.4191112 1.4191112 1.4778240 1.4778240 1.5480052 1.5480052 1.5806751 1.5806751 1.6508036 1.6508036 1.7667711 1.7667711 1.8387085 1.8387085 1.8943139 1.8943139 1.9265746 1.9265746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142115 -6.5142115 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045584 -6.5045584 -6.5045000 -6.5045000 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5119006 -1.5119006 -1.5105573 -1.5105573 -1.5076534 -1.5076534 -1.5049968 -1.5049968 -1.5044176 -1.5044176 -1.5019898 -1.5019898 -1.5011198 -1.5011198 -1.4993461 -1.4993461 -1.4986449 -1.4986449 -1.4966342 -1.4966342 -0.0728814 -0.0728814 0.0437873 0.0437873 0.2223979 0.2223979 0.3513065 0.3513065 0.4069302 0.4069302 0.4378061 0.4378061 0.4626384 0.4626384 0.4954358 0.4954358 0.5344516 0.5344516 0.6481925 0.6481925 0.6785704 0.6785704 0.7412895 0.7412895 0.8603612 0.8603612 0.9787025 0.9787025 1.0137565 1.0137565 1.1560014 1.1560014 1.2491054 1.2491054 1.4191139 1.4191139 1.4782330 1.4782330 1.5486659 1.5486659 1.5804023 1.5804023 1.6507895 1.6507895 1.7675372 1.7675372 1.8395297 1.8395297 1.8948588 1.8948588 1.9269903 1.9269903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142115 -6.5142115 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045585 -6.5045585 -6.5044999 -6.5044999 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5118996 -1.5118996 -1.5105590 -1.5105590 -1.5076532 -1.5076532 -1.5049983 -1.5049983 -1.5044172 -1.5044172 -1.5019881 -1.5019881 -1.5011199 -1.5011199 -1.4993461 -1.4993461 -1.4986451 -1.4986451 -1.4966344 -1.4966344 -0.0728158 -0.0728158 0.0436743 0.0436743 0.2223184 0.2223184 0.3514712 0.3514712 0.4069075 0.4069075 0.4377662 0.4377662 0.4626570 0.4626570 0.4954694 0.4954694 0.5345534 0.5345534 0.6481657 0.6481657 0.6784187 0.6784187 0.7412454 0.7412454 0.8608521 0.8608521 0.9790581 0.9790581 1.0134264 1.0134264 1.1553044 1.1553044 1.2483445 1.2483445 1.4191160 1.4191160 1.4786365 1.4786365 1.5493305 1.5493305 1.5801323 1.5801323 1.6507756 1.6507756 1.7683015 1.7683015 1.8403487 1.8403487 1.8954047 1.8954047 1.9274065 1.9274065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29955 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142115 -6.5142115 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045586 -6.5045586 -6.5044999 -6.5044999 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564189 -3.2564189 -1.5118987 -1.5118987 -1.5105608 -1.5105608 -1.5076530 -1.5076530 -1.5049999 -1.5049999 -1.5044168 -1.5044168 -1.5019864 -1.5019864 -1.5011200 -1.5011200 -1.4993461 -1.4993461 -1.4986453 -1.4986453 -1.4966346 -1.4966346 -0.0727502 -0.0727502 0.0435615 0.0435615 0.2222395 0.2222395 0.3516351 0.3516351 0.4068850 0.4068850 0.4377263 0.4377263 0.4626752 0.4626752 0.4955020 0.4955020 0.5346571 0.5346571 0.6481389 0.6481389 0.6782673 0.6782673 0.7412014 0.7412014 0.8613435 0.8613435 0.9794013 0.9794013 1.0131122 1.0131122 1.1546080 1.1546080 1.2475832 1.2475832 1.4191178 1.4191178 1.4790348 1.4790348 1.5499987 1.5499987 1.5798653 1.5798653 1.6507618 1.6507618 1.7690637 1.7690637 1.8411654 1.8411654 1.8959516 1.8959516 1.9278230 1.9278230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142115 -6.5142115 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045586 -6.5045586 -6.5044998 -6.5044998 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564190 -3.2564190 -1.5118978 -1.5118978 -1.5105625 -1.5105625 -1.5076528 -1.5076528 -1.5050014 -1.5050014 -1.5044165 -1.5044165 -1.5019847 -1.5019847 -1.5011202 -1.5011202 -1.4993461 -1.4993461 -1.4986455 -1.4986455 -1.4966348 -1.4966348 -0.0726847 -0.0726847 0.0434488 0.0434488 0.2221611 0.2221611 0.3517985 0.3517985 0.4068626 0.4068626 0.4376863 0.4376863 0.4626928 0.4626928 0.4955334 0.4955334 0.5347629 0.5347629 0.6481122 0.6481122 0.6781161 0.6781161 0.7411576 0.7411576 0.8618351 0.8618351 0.9797315 0.9797315 1.0128146 1.0128146 1.1539122 1.1539122 1.2468214 1.2468214 1.4191192 1.4191192 1.4794278 1.4794278 1.5506698 1.5506698 1.5796017 1.5796017 1.6507482 1.6507482 1.7698240 1.7698240 1.8419797 1.8419797 1.8964995 1.8964995 1.9282401 1.9282401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3322.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30180 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142115 -6.5142115 -6.5119927 -6.5119927 -6.5116568 -6.5116568 -6.5045587 -6.5045587 -6.5044997 -6.5044997 -5.7618522 -5.7618522 -3.3049194 -3.3049194 -3.2771133 -3.2771133 -3.2564190 -3.2564190 -1.5118969 -1.5118969 -1.5105642 -1.5105642 -1.5076526 -1.5076526 -1.5050029 -1.5050029 -1.5044161 -1.5044161 -1.5019830 -1.5019830 -1.5011203 -1.5011203 -1.4993461 -1.4993461 -1.4986457 -1.4986457 -1.4966349 -1.4966349 -0.0726192 -0.0726192 0.0433362 0.0433362 0.2220832 0.2220832 0.3519611 0.3519611 0.4068403 0.4068403 0.4376462 0.4376462 0.4627100 0.4627100 0.4955638 0.4955638 0.5348706 0.5348706 0.6480855 0.6480855 0.6779651 0.6779651 0.7411138 0.7411138 0.8623270 0.8623270 0.9800479 0.9800479 1.0125346 1.0125346 1.1532168 1.1532168 1.2460591 1.2460591 1.4191202 1.4191202 1.4798158 1.4798158 1.5513435 1.5513435 1.5793418 1.5793418 1.6507348 1.6507348 1.7705821 1.7705821 1.8427917 1.8427917 1.8970484 1.8970484 1.9286575 1.9286575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142106 -6.5142106 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045586 -6.5045586 -6.5044955 -6.5044955 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118438 -1.5118438 -1.5105430 -1.5105430 -1.5076300 -1.5076300 -1.5049823 -1.5049823 -1.5043896 -1.5043896 -1.5019766 -1.5019766 -1.5011060 -1.5011060 -1.4992918 -1.4992918 -1.4986449 -1.4986449 -1.4965768 -1.4965768 -0.0725536 -0.0725536 0.0432238 0.0432238 0.2220060 0.2220060 0.3521238 0.3521238 0.4068188 0.4068188 0.4376076 0.4376076 0.4627285 0.4627285 0.4955949 0.4955949 0.5349806 0.5349806 0.6480611 0.6480611 0.6778189 0.6778189 0.7410721 0.7410721 0.8628217 0.8628217 0.9803510 0.9803510 1.0122772 1.0122772 1.1525258 1.1525258 1.2452986 1.2452986 1.4191272 1.4191272 1.4802004 1.4802004 1.5520217 1.5520217 1.5791091 1.5791091 1.6507711 1.6507711 1.7713403 1.7713403 1.8436224 1.8436224 1.8976267 1.8976267 1.9290888 1.9290888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142106 -6.5142106 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045587 -6.5045587 -6.5044955 -6.5044955 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118430 -1.5118430 -1.5105448 -1.5105448 -1.5076298 -1.5076298 -1.5049838 -1.5049838 -1.5043893 -1.5043893 -1.5019749 -1.5019749 -1.5011061 -1.5011061 -1.4992919 -1.4992919 -1.4986451 -1.4986451 -1.4965771 -1.4965771 -0.0724882 -0.0724882 0.0431115 0.0431115 0.2219291 0.2219291 0.3522851 0.3522851 0.4067969 0.4067969 0.4375674 0.4375674 0.4627447 0.4627447 0.4956232 0.4956232 0.5350922 0.5350922 0.6480345 0.6480345 0.6776684 0.6776684 0.7410286 0.7410286 0.8633142 0.8633142 0.9806373 0.9806373 1.0120344 1.0120344 1.1518316 1.1518316 1.2445354 1.2445354 1.4191275 1.4191275 1.4805784 1.4805784 1.5526987 1.5526987 1.5788579 1.5788579 1.6507581 1.6507581 1.7720939 1.7720939 1.8444296 1.8444296 1.8981775 1.8981775 1.9295073 1.9295073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142106 -6.5142106 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045588 -6.5045588 -6.5044954 -6.5044954 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118422 -1.5118422 -1.5105466 -1.5105466 -1.5076296 -1.5076296 -1.5049853 -1.5049853 -1.5043890 -1.5043890 -1.5019732 -1.5019732 -1.5011062 -1.5011062 -1.4992919 -1.4992919 -1.4986453 -1.4986453 -1.4965775 -1.4965775 -0.0724229 -0.0724229 0.0429994 0.0429994 0.2218528 0.2218528 0.3524458 0.3524458 0.4067750 0.4067750 0.4375271 0.4375271 0.4627604 0.4627604 0.4956504 0.4956504 0.5352057 0.5352057 0.6480080 0.6480080 0.6775181 0.6775181 0.7409852 0.7409852 0.8638068 0.8638068 0.9809073 0.9809073 1.0118116 1.0118116 1.1511380 1.1511380 1.2437717 1.2437717 1.4191274 1.4191274 1.4809517 1.4809517 1.5533762 1.5533762 1.5786119 1.5786119 1.6507455 1.6507455 1.7728450 1.7728450 1.8452343 1.8452343 1.8987293 1.8987293 1.9299261 1.9299261 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142106 -6.5142106 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045589 -6.5045589 -6.5044954 -6.5044954 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118413 -1.5118413 -1.5105483 -1.5105483 -1.5076293 -1.5076293 -1.5049868 -1.5049868 -1.5043887 -1.5043887 -1.5019714 -1.5019714 -1.5011063 -1.5011063 -1.4992919 -1.4992919 -1.4986454 -1.4986454 -1.4965779 -1.4965779 -0.0723576 -0.0723576 0.0428874 0.0428874 0.2217770 0.2217770 0.3526058 0.3526058 0.4067534 0.4067534 0.4374868 0.4374868 0.4627757 0.4627757 0.4956765 0.4956765 0.5353211 0.5353211 0.6479815 0.6479815 0.6773680 0.6773680 0.7409420 0.7409420 0.8642997 0.8642997 0.9811603 0.9811603 1.0116094 1.0116094 1.1504451 1.1504451 1.2430075 1.2430075 1.4191271 1.4191271 1.4813202 1.4813202 1.5540535 1.5540535 1.5783718 1.5783718 1.6507332 1.6507332 1.7735937 1.7735937 1.8460365 1.8460365 1.8992821 1.8992821 1.9303453 1.9303453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045589 -6.5045589 -6.5044953 -6.5044953 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118405 -1.5118405 -1.5105501 -1.5105501 -1.5076291 -1.5076291 -1.5049883 -1.5049883 -1.5043885 -1.5043885 -1.5019697 -1.5019697 -1.5011065 -1.5011065 -1.4992919 -1.4992919 -1.4986456 -1.4986456 -1.4965782 -1.4965782 -0.0722923 -0.0722923 0.0427756 0.0427756 0.2217017 0.2217017 0.3527652 0.3527652 0.4067318 0.4067318 0.4374463 0.4374463 0.4627905 0.4627905 0.4957015 0.4957015 0.5354384 0.5354384 0.6479551 0.6479551 0.6772181 0.6772181 0.7408988 0.7408988 0.8647929 0.8647929 0.9813956 0.9813956 1.0114286 1.0114286 1.1497528 1.1497528 1.2422430 1.2422430 1.4191264 1.4191264 1.4816841 1.4816841 1.5547297 1.5547297 1.5781383 1.5781383 1.6507214 1.6507214 1.7743397 1.7743397 1.8468361 1.8468361 1.8998359 1.8998359 1.9307649 1.9307649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045590 -6.5045590 -6.5044953 -6.5044953 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118396 -1.5118396 -1.5105518 -1.5105518 -1.5076289 -1.5076289 -1.5049898 -1.5049898 -1.5043882 -1.5043882 -1.5019680 -1.5019680 -1.5011066 -1.5011066 -1.4992920 -1.4992920 -1.4986458 -1.4986458 -1.4965786 -1.4965786 -0.0722271 -0.0722271 0.0426639 0.0426639 0.2216269 0.2216269 0.3529238 0.3529238 0.4067105 0.4067105 0.4374059 0.4374059 0.4628048 0.4628048 0.4957255 0.4957255 0.5355576 0.5355576 0.6479288 0.6479288 0.6770685 0.6770685 0.7408559 0.7408559 0.8652862 0.8652862 0.9816123 0.9816123 1.0112701 1.0112701 1.1490612 1.1490612 1.2414779 1.2414779 1.4191254 1.4191254 1.4820436 1.4820436 1.5554037 1.5554037 1.5779122 1.5779122 1.6507100 1.6507100 1.7750830 1.7750830 1.8476330 1.8476330 1.9003906 1.9003906 1.9311848 1.9311848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119864 -6.5119864 -6.5116556 -6.5116556 -6.5045591 -6.5045591 -6.5044952 -6.5044952 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118388 -1.5118388 -1.5105536 -1.5105536 -1.5076287 -1.5076287 -1.5049913 -1.5049913 -1.5043879 -1.5043879 -1.5019663 -1.5019663 -1.5011067 -1.5011067 -1.4992920 -1.4992920 -1.4986459 -1.4986459 -1.4965789 -1.4965789 -0.0721620 -0.0721620 0.0425524 0.0425524 0.2215526 0.2215526 0.3530818 0.3530818 0.4066893 0.4066893 0.4373653 0.4373653 0.4628187 0.4628187 0.4957485 0.4957485 0.5356786 0.5356786 0.6479025 0.6479025 0.6769191 0.6769191 0.7408130 0.7408130 0.8657796 0.8657796 0.9818097 0.9818097 1.0111344 1.0111344 1.1483703 1.1483703 1.2407125 1.2407125 1.4191241 1.4191241 1.4823986 1.4823986 1.5560745 1.5560745 1.5776946 1.5776946 1.6506991 1.6506991 1.7758235 1.7758235 1.8484273 1.8484273 1.9009464 1.9009464 1.9316051 1.9316051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31081 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119865 -6.5119865 -6.5116556 -6.5116556 -6.5045591 -6.5045591 -6.5044952 -6.5044952 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118379 -1.5118379 -1.5105554 -1.5105554 -1.5076285 -1.5076285 -1.5049928 -1.5049928 -1.5043876 -1.5043876 -1.5019646 -1.5019646 -1.5011068 -1.5011068 -1.4992920 -1.4992920 -1.4986461 -1.4986461 -1.4965793 -1.4965793 -0.0720969 -0.0720969 0.0424411 0.0424411 0.2214789 0.2214789 0.3532391 0.3532391 0.4066682 0.4066682 0.4373247 0.4373247 0.4628322 0.4628322 0.4957704 0.4957704 0.5358015 0.5358015 0.6478762 0.6478762 0.6767700 0.6767700 0.7407703 0.7407703 0.8662733 0.8662733 0.9819874 0.9819874 1.0110222 1.0110222 1.1476801 1.1476801 1.2399467 1.2399467 1.4191226 1.4191226 1.4827494 1.4827494 1.5567406 1.5567406 1.5774866 1.5774866 1.6506888 1.6506888 1.7765611 1.7765611 1.8492189 1.8492189 1.9015031 1.9015031 1.9320257 1.9320257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119865 -6.5119865 -6.5116556 -6.5116556 -6.5045592 -6.5045592 -6.5044951 -6.5044951 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118371 -1.5118371 -1.5105571 -1.5105571 -1.5076283 -1.5076283 -1.5049942 -1.5049942 -1.5043873 -1.5043873 -1.5019629 -1.5019629 -1.5011069 -1.5011069 -1.4992920 -1.4992920 -1.4986463 -1.4986463 -1.4965796 -1.4965796 -0.0720319 -0.0720319 0.0423300 0.0423300 0.2214057 0.2214057 0.3533957 0.3533957 0.4066474 0.4066474 0.4372840 0.4372840 0.4628452 0.4628452 0.4957913 0.4957913 0.5359262 0.5359262 0.6478500 0.6478500 0.6766211 0.6766211 0.7407277 0.7407277 0.8667670 0.8667670 0.9821446 0.9821446 1.0109341 1.0109341 1.1469906 1.1469906 1.2391805 1.2391805 1.4191207 1.4191207 1.4830960 1.4830960 1.5574007 1.5574007 1.5772894 1.5772894 1.6506790 1.6506790 1.7772957 1.7772957 1.8500078 1.8500078 1.9020607 1.9020607 1.9324466 1.9324466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119865 -6.5119865 -6.5116557 -6.5116557 -6.5045593 -6.5045593 -6.5044951 -6.5044951 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118363 -1.5118363 -1.5105588 -1.5105588 -1.5076281 -1.5076281 -1.5049957 -1.5049957 -1.5043871 -1.5043871 -1.5019612 -1.5019612 -1.5011070 -1.5011070 -1.4992921 -1.4992921 -1.4986464 -1.4986464 -1.4965800 -1.4965800 -0.0719670 -0.0719670 0.0422191 0.0422191 0.2213329 0.2213329 0.3535517 0.3535517 0.4066267 0.4066267 0.4372433 0.4372433 0.4628577 0.4628577 0.4958111 0.4958111 0.5360526 0.5360526 0.6478238 0.6478238 0.6764725 0.6764725 0.7406853 0.7406853 0.8672609 0.8672609 0.9822810 0.9822810 1.0108705 1.0108705 1.1463019 1.1463019 1.2384139 1.2384139 1.4191186 1.4191186 1.4834386 1.4834386 1.5580531 1.5580531 1.5771047 1.5771047 1.6506699 1.6506699 1.7780271 1.7780271 1.8507938 1.8507938 1.9026193 1.9026193 1.9328677 1.9328677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119865 -6.5119865 -6.5116557 -6.5116557 -6.5045593 -6.5045593 -6.5044950 -6.5044950 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118354 -1.5118354 -1.5105606 -1.5105606 -1.5076279 -1.5076279 -1.5049971 -1.5049971 -1.5043868 -1.5043868 -1.5019595 -1.5019595 -1.5011071 -1.5011071 -1.4992921 -1.4992921 -1.4986466 -1.4986466 -1.4965803 -1.4965803 -0.0719021 -0.0719021 0.0421084 0.0421084 0.2212607 0.2212607 0.3537069 0.3537069 0.4066061 0.4066061 0.4372025 0.4372025 0.4628699 0.4628699 0.4958299 0.4958299 0.5361809 0.5361809 0.6477977 0.6477977 0.6763241 0.6763241 0.7406430 0.7406430 0.8677549 0.8677549 0.9823962 0.9823962 1.0108319 1.0108319 1.1456141 1.1456141 1.2376469 1.2376469 1.4191163 1.4191163 1.4837772 1.4837772 1.5586957 1.5586957 1.5769343 1.5769343 1.6506614 1.6506614 1.7787554 1.7787554 1.8515770 1.8515770 1.9031789 1.9031789 1.9332892 1.9332892 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 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) : 0.1 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 15 700 4 allocate phsc 0.0 MB dimensions 700 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.50000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142107 -6.5142107 -6.5119865 -6.5119865 -6.5116557 -6.5116557 -6.5045594 -6.5045594 -6.5044950 -6.5044950 -5.7618521 -5.7618521 -3.3049188 -3.3049188 -3.2771129 -3.2771129 -3.2564185 -3.2564185 -1.5118346 -1.5118346 -1.5105623 -1.5105623 -1.5076277 -1.5076277 -1.5049986 -1.5049986 -1.5043865 -1.5043865 -1.5019578 -1.5019578 -1.5011072 -1.5011072 -1.4992921 -1.4992921 -1.4986467 -1.4986467 -1.4965807 -1.4965807 -0.0718373 -0.0718373 0.0419979 0.0419979 0.2211890 0.2211890 0.3538614 0.3538614 0.4065858 0.4065858 0.4371617 0.4371617 0.4628816 0.4628816 0.4958476 0.4958476 0.5363109 0.5363109 0.6477717 0.6477717 0.6761760 0.6761760 0.7406008 0.7406008 0.8682489 0.8682489 0.9824898 0.9824898 1.0108184 1.0108184 1.1449270 1.1449270 1.2368796 1.2368796 1.4191137 1.4191137 1.4841120 1.4841120 1.5593264 1.5593264 1.5767801 1.5767801 1.6506536 1.6506536 1.7794804 1.7794804 1.8523574 1.8523574 1.9037395 1.9037395 1.9337109 1.9337109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31644 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142108 -6.5142108 -6.5119913 -6.5119913 -6.5116561 -6.5116561 -6.5045610 -6.5045610 -6.5044954 -6.5044954 -5.7618522 -5.7618522 -3.3049191 -3.3049191 -3.2771138 -3.2771138 -3.2564188 -3.2564188 -1.5118845 -1.5118845 -1.5105667 -1.5105667 -1.5076311 -1.5076311 -1.5050235 -1.5050235 -1.5043880 -1.5043880 -1.5019731 -1.5019731 -1.5011127 -1.5011127 -1.4993108 -1.4993108 -1.4986546 -1.4986546 -1.4966097 -1.4966097 -0.0717727 -0.0717727 0.0418874 0.0418874 0.2211175 0.2211175 0.3540141 0.3540141 0.4065651 0.4065651 0.4371198 0.4371198 0.4628868 0.4628868 0.4958551 0.4958551 0.5364400 0.5364400 0.6477440 0.6477440 0.6760275 0.6760275 0.7405554 0.7405554 0.8687425 0.8687425 0.9825611 0.9825611 1.0108303 1.0108303 1.1442405 1.1442405 1.2361096 1.2361096 1.4191071 1.4191071 1.4844408 1.4844408 1.5599281 1.5599281 1.5766416 1.5766416 1.6506457 1.6506457 1.7801925 1.7801925 1.8531087 1.8531087 1.9042821 1.9042821 1.9341152 1.9341152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142108 -6.5142108 -6.5119914 -6.5119914 -6.5116561 -6.5116561 -6.5045611 -6.5045611 -6.5044953 -6.5044953 -5.7618522 -5.7618522 -3.3049191 -3.3049191 -3.2771138 -3.2771138 -3.2564188 -3.2564188 -1.5118838 -1.5118838 -1.5105684 -1.5105684 -1.5076309 -1.5076309 -1.5050249 -1.5050249 -1.5043877 -1.5043877 -1.5019715 -1.5019715 -1.5011128 -1.5011128 -1.4993108 -1.4993108 -1.4986547 -1.4986547 -1.4966100 -1.4966100 -0.0717081 -0.0717081 0.0417774 0.0417774 0.2210468 0.2210468 0.3541672 0.3541672 0.4065451 0.4065451 0.4370789 0.4370789 0.4628976 0.4628976 0.4958708 0.4958708 0.5365734 0.5365734 0.6477180 0.6477180 0.6758799 0.6758799 0.7405136 0.7405136 0.8692366 0.8692366 0.9826114 0.9826114 1.0108676 1.0108676 1.1435551 1.1435551 1.2353416 1.2353416 1.4191040 1.4191040 1.4847682 1.4847682 1.5605269 1.5605269 1.5765273 1.5765273 1.6506395 1.6506395 1.7809105 1.7809105 1.8538831 1.8538831 1.9048446 1.9048446 1.9345373 1.9345373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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) : 0.1 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142108 -6.5142108 -6.5119914 -6.5119914 -6.5116561 -6.5116561 -6.5045611 -6.5045611 -6.5044953 -6.5044953 -5.7618522 -5.7618522 -3.3049191 -3.3049191 -3.2771138 -3.2771138 -3.2564188 -3.2564188 -1.5118830 -1.5118830 -1.5105701 -1.5105701 -1.5076307 -1.5076307 -1.5050264 -1.5050264 -1.5043874 -1.5043874 -1.5019699 -1.5019699 -1.5011129 -1.5011129 -1.4993108 -1.4993108 -1.4986549 -1.4986549 -1.4966103 -1.4966103 -0.0716435 -0.0716435 0.0416675 0.0416675 0.2209766 0.2209766 0.3543196 0.3543196 0.4065253 0.4065253 0.4370379 0.4370379 0.4629081 0.4629081 0.4958855 0.4958855 0.5367086 0.5367086 0.6476921 0.6476921 0.6757325 0.6757325 0.7404719 0.7404719 0.8697308 0.8697308 0.9826400 0.9826400 1.0109303 1.0109303 1.1428707 1.1428707 1.2345732 1.2345732 1.4191008 1.4191008 1.4850920 1.4850920 1.5611052 1.5611052 1.5764376 1.5764376 1.6506341 1.6506341 1.7816248 1.7816248 1.8546545 1.8546545 1.9054079 1.9054079 1.9349597 1.9349597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142108 -6.5142108 -6.5119914 -6.5119914 -6.5116561 -6.5116561 -6.5045612 -6.5045612 -6.5044952 -6.5044952 -5.7618522 -5.7618522 -3.3049191 -3.3049191 -3.2771138 -3.2771138 -3.2564188 -3.2564188 -1.5118822 -1.5118822 -1.5105718 -1.5105718 -1.5076305 -1.5076305 -1.5050279 -1.5050279 -1.5043871 -1.5043871 -1.5019684 -1.5019684 -1.5011130 -1.5011130 -1.4993109 -1.4993109 -1.4986550 -1.4986550 -1.4966107 -1.4966107 -0.0715791 -0.0715791 0.0415579 0.0415579 0.2209070 0.2209070 0.3544713 0.3544713 0.4065056 0.4065056 0.4369969 0.4369969 0.4629181 0.4629181 0.4958992 0.4958992 0.5368454 0.5368454 0.6476663 0.6476663 0.6755855 0.6755855 0.7404304 0.7404304 0.8702249 0.8702249 0.9826472 0.9826472 1.0110181 1.0110181 1.1421871 1.1421871 1.2338045 1.2338045 1.4190973 1.4190973 1.4854123 1.4854123 1.5616592 1.5616592 1.5763758 1.5763758 1.6506295 1.6506295 1.7823355 1.7823355 1.8554228 1.8554228 1.9059722 1.9059722 1.9353822 1.9353822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 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 15 704 4 allocate phsc 0.0 MB dimensions 704 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.50000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142108 -6.5142108 -6.5119914 -6.5119914 -6.5116561 -6.5116561 -6.5045613 -6.5045613 -6.5044952 -6.5044952 -5.7618522 -5.7618522 -3.3049191 -3.3049191 -3.2771138 -3.2771138 -3.2564188 -3.2564188 -1.5118815 -1.5118815 -1.5105734 -1.5105734 -1.5076302 -1.5076302 -1.5050293 -1.5050293 -1.5043868 -1.5043868 -1.5019668 -1.5019668 -1.5011131 -1.5011131 -1.4993109 -1.4993109 -1.4986552 -1.4986552 -1.4966110 -1.4966110 -0.0715148 -0.0715148 0.0414486 0.0414486 0.2208378 0.2208378 0.3546222 0.3546222 0.4064862 0.4064862 0.4369558 0.4369558 0.4629278 0.4629278 0.4959119 0.4959119 0.5369838 0.5369838 0.6476404 0.6476404 0.6754387 0.6754387 0.7403890 0.7403890 0.8707191 0.8707191 0.9826333 0.9826333 1.0111308 1.0111308 1.1415045 1.1415045 1.2330355 1.2330355 1.4190937 1.4190937 1.4857293 1.4857293 1.5621850 1.5621850 1.5763457 1.5763457 1.6506259 1.6506259 1.7830423 1.7830423 1.8561880 1.8561880 1.9065374 1.9065374 1.9358050 1.9358050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116543 -6.5116543 -6.5045618 -6.5045618 -6.5044937 -6.5044937 -5.7618522 -5.7618522 -3.3049195 -3.3049195 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118882 -1.5118882 -1.5105765 -1.5105765 -1.5076265 -1.5076265 -1.5050438 -1.5050438 -1.5044138 -1.5044138 -1.5019711 -1.5019711 -1.5010994 -1.5010994 -1.4992595 -1.4992595 -1.4986078 -1.4986078 -1.4966008 -1.4966008 -0.0714506 -0.0714506 0.0413386 0.0413386 0.2207708 0.2207708 0.3547735 0.3547735 0.4064664 0.4064664 0.4369140 0.4369140 0.4629363 0.4629363 0.4959233 0.4959233 0.5371251 0.5371251 0.6476195 0.6476195 0.6752959 0.6752959 0.7403472 0.7403472 0.8712139 0.8712139 0.9825983 0.9825983 1.0112676 1.0112676 1.1408230 1.1408230 1.2322665 1.2322665 1.4190970 1.4190970 1.4860815 1.4860815 1.5626755 1.5626755 1.5763560 1.5763560 1.6506735 1.6506735 1.7837755 1.7837755 1.8570109 1.8570109 1.9071503 1.9071503 1.9362126 1.9362126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116543 -6.5116543 -6.5045619 -6.5045619 -6.5044936 -6.5044936 -5.7618522 -5.7618522 -3.3049195 -3.3049195 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118874 -1.5118874 -1.5105781 -1.5105781 -1.5076263 -1.5076263 -1.5050453 -1.5050453 -1.5044136 -1.5044136 -1.5019698 -1.5019698 -1.5010995 -1.5010995 -1.4992595 -1.4992595 -1.4986080 -1.4986080 -1.4966010 -1.4966010 -0.0713864 -0.0713864 0.0412298 0.0412298 0.2207027 0.2207027 0.3549230 0.3549230 0.4064474 0.4064474 0.4368729 0.4368729 0.4629451 0.4629451 0.4959342 0.4959342 0.5372667 0.5372667 0.6475938 0.6475938 0.6751496 0.6751496 0.7403062 0.7403062 0.8717080 0.8717080 0.9825435 0.9825435 1.0114285 1.0114285 1.1401423 1.1401423 1.2314969 1.2314969 1.4190929 1.4190929 1.4863922 1.4863922 1.5631325 1.5631325 1.5764012 1.5764012 1.6506718 1.6506718 1.7844742 1.7844742 1.8577695 1.8577695 1.9077176 1.9077176 1.9366356 1.9366356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116543 -6.5116543 -6.5045620 -6.5045620 -6.5044936 -6.5044936 -5.7618522 -5.7618522 -3.3049195 -3.3049195 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118867 -1.5118867 -1.5105798 -1.5105798 -1.5076261 -1.5076261 -1.5050468 -1.5050468 -1.5044133 -1.5044133 -1.5019684 -1.5019684 -1.5010996 -1.5010996 -1.4992594 -1.4992594 -1.4986083 -1.4986083 -1.4966013 -1.4966013 -0.0713224 -0.0713224 0.0411211 0.0411211 0.2206351 0.2206351 0.3550718 0.3550718 0.4064285 0.4064285 0.4368317 0.4368317 0.4629536 0.4629536 0.4959440 0.4959440 0.5374099 0.5374099 0.6475681 0.6475681 0.6750037 0.6750037 0.7402653 0.7402653 0.8722019 0.8722019 0.9824691 0.9824691 1.0116128 1.0116128 1.1394626 1.1394626 1.2307270 1.2307270 1.4190887 1.4190887 1.4866999 1.4866999 1.5635487 1.5635487 1.5764903 1.5764903 1.6506711 1.6506711 1.7851687 1.7851687 1.8585249 1.8585249 1.9082858 1.9082858 1.9370588 1.9370588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116544 -6.5116544 -6.5045621 -6.5045621 -6.5044935 -6.5044935 -5.7618522 -5.7618522 -3.3049195 -3.3049195 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118860 -1.5118860 -1.5105815 -1.5105815 -1.5076259 -1.5076259 -1.5050483 -1.5050483 -1.5044130 -1.5044130 -1.5019671 -1.5019671 -1.5010997 -1.5010997 -1.4992594 -1.4992594 -1.4986086 -1.4986086 -1.4966016 -1.4966016 -0.0712586 -0.0712586 0.0410128 0.0410128 0.2205679 0.2205679 0.3552198 0.3552198 0.4064098 0.4064098 0.4367904 0.4367904 0.4629617 0.4629617 0.4959529 0.4959529 0.5375545 0.5375545 0.6475424 0.6475424 0.6748581 0.6748581 0.7402246 0.7402246 0.8726958 0.8726958 0.9823758 0.9823758 1.0118198 1.0118198 1.1387840 1.1387840 1.2299568 1.2299568 1.4190843 1.4190843 1.4870046 1.4870046 1.5639204 1.5639204 1.5766267 1.5766267 1.6506715 1.6506715 1.7858590 1.7858590 1.8592771 1.8592771 1.9088548 1.9088548 1.9374821 1.9374821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116544 -6.5116544 -6.5045621 -6.5045621 -6.5044935 -6.5044935 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118852 -1.5118852 -1.5105831 -1.5105831 -1.5076257 -1.5076257 -1.5050498 -1.5050498 -1.5044127 -1.5044127 -1.5019657 -1.5019657 -1.5010999 -1.5010999 -1.4992594 -1.4992594 -1.4986088 -1.4986088 -1.4966019 -1.4966019 -0.0711948 -0.0711948 0.0409047 0.0409047 0.2205013 0.2205013 0.3553671 0.3553671 0.4063913 0.4063913 0.4367491 0.4367491 0.4629694 0.4629694 0.4959609 0.4959609 0.5377007 0.5377007 0.6475168 0.6475168 0.6747127 0.6747127 0.7401841 0.7401841 0.8731895 0.8731895 0.9822643 0.9822643 1.0120487 1.0120487 1.1381064 1.1381064 1.2291863 1.2291863 1.4190798 1.4190798 1.4873064 1.4873064 1.5642446 1.5642446 1.5768135 1.5768135 1.6506731 1.6506731 1.7865449 1.7865449 1.8600259 1.8600259 1.9094247 1.9094247 1.9379055 1.9379055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119896 -6.5119896 -6.5116544 -6.5116544 -6.5045622 -6.5045622 -6.5044934 -6.5044934 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118845 -1.5118845 -1.5105848 -1.5105848 -1.5076255 -1.5076255 -1.5050513 -1.5050513 -1.5044124 -1.5044124 -1.5019644 -1.5019644 -1.5011000 -1.5011000 -1.4992593 -1.4992593 -1.4986091 -1.4986091 -1.4966021 -1.4966021 -0.0711311 -0.0711311 0.0407970 0.0407970 0.2204352 0.2204352 0.3555136 0.3555136 0.4063731 0.4063731 0.4367078 0.4367078 0.4629768 0.4629768 0.4959680 0.4959680 0.5378484 0.5378484 0.6474913 0.6474913 0.6745677 0.6745677 0.7401438 0.7401438 0.8736830 0.8736830 0.9821355 0.9821355 1.0122987 1.0122987 1.1374299 1.1374299 1.2284156 1.2284156 1.4190751 1.4190751 1.4876054 1.4876054 1.5645192 1.5645192 1.5770524 1.5770524 1.6506759 1.6506759 1.7872262 1.7872262 1.8607714 1.8607714 1.9099955 1.9099955 1.9383291 1.9383291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045623 -6.5045623 -6.5044934 -6.5044934 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118837 -1.5118837 -1.5105864 -1.5105864 -1.5076254 -1.5076254 -1.5050528 -1.5050528 -1.5044121 -1.5044121 -1.5019631 -1.5019631 -1.5011001 -1.5011001 -1.4992593 -1.4992593 -1.4986093 -1.4986093 -1.4966024 -1.4966024 -0.0710676 -0.0710676 0.0406894 0.0406894 0.2203696 0.2203696 0.3556594 0.3556594 0.4063550 0.4063550 0.4366664 0.4366664 0.4629838 0.4629838 0.4959741 0.4959741 0.5379974 0.5379974 0.6474658 0.6474658 0.6744229 0.6744229 0.7401036 0.7401036 0.8741764 0.8741764 0.9819901 0.9819901 1.0125691 1.0125691 1.1367545 1.1367545 1.2276446 1.2276446 1.4190702 1.4190702 1.4879017 1.4879017 1.5647434 1.5647434 1.5773441 1.5773441 1.6506800 1.6506800 1.7879030 1.7879030 1.8615134 1.8615134 1.9105670 1.9105670 1.9387527 1.9387527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045623 -6.5045623 -6.5044933 -6.5044933 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118830 -1.5118830 -1.5105880 -1.5105880 -1.5076252 -1.5076252 -1.5050542 -1.5050542 -1.5044118 -1.5044118 -1.5019617 -1.5019617 -1.5011002 -1.5011002 -1.4992593 -1.4992593 -1.4986096 -1.4986096 -1.4966027 -1.4966027 -0.0710042 -0.0710042 0.0405822 0.0405822 0.2203045 0.2203045 0.3558044 0.3558044 0.4063371 0.4063371 0.4366250 0.4366250 0.4629904 0.4629904 0.4959794 0.4959794 0.5381480 0.5381480 0.6474403 0.6474403 0.6742785 0.6742785 0.7400636 0.7400636 0.8746696 0.8746696 0.9818289 0.9818289 1.0128589 1.0128589 1.1360803 1.1360803 1.2268733 1.2268733 1.4190652 1.4190652 1.4881953 1.4881953 1.5649177 1.5649177 1.5776881 1.5776881 1.6506854 1.6506854 1.7885750 1.7885750 1.8622521 1.8622521 1.9111393 1.9111393 1.9391764 1.9391764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33108 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045624 -6.5045624 -6.5044933 -6.5044933 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118823 -1.5118823 -1.5105896 -1.5105896 -1.5076250 -1.5076250 -1.5050557 -1.5050557 -1.5044115 -1.5044115 -1.5019604 -1.5019604 -1.5011003 -1.5011003 -1.4992592 -1.4992592 -1.4986098 -1.4986098 -1.4966029 -1.4966029 -0.0709409 -0.0709409 0.0404753 0.0404753 0.2202399 0.2202399 0.3559487 0.3559487 0.4063194 0.4063194 0.4365836 0.4365836 0.4629967 0.4629967 0.4959838 0.4959838 0.5382998 0.5382998 0.6474149 0.6474149 0.6741343 0.6741343 0.7400238 0.7400238 0.8751626 0.8751626 0.9816530 0.9816530 1.0131674 1.0131674 1.1354072 1.1354072 1.2261019 1.2261019 1.4190601 1.4190601 1.4884864 1.4884864 1.5650437 1.5650437 1.5780824 1.5780824 1.6506923 1.6506923 1.7892422 1.7892422 1.8629872 1.8629872 1.9117125 1.9117125 1.9396001 1.9396001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33221 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045625 -6.5045625 -6.5044932 -6.5044932 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118815 -1.5118815 -1.5105913 -1.5105913 -1.5076248 -1.5076248 -1.5050571 -1.5050571 -1.5044113 -1.5044113 -1.5019591 -1.5019591 -1.5011004 -1.5011004 -1.4992592 -1.4992592 -1.4986100 -1.4986100 -1.4966032 -1.4966032 -0.0708778 -0.0708778 0.0403687 0.0403687 0.2201758 0.2201758 0.3560922 0.3560922 0.4063020 0.4063020 0.4365421 0.4365421 0.4630027 0.4630027 0.4959873 0.4959873 0.5384531 0.5384531 0.6473896 0.6473896 0.6739905 0.6739905 0.7399842 0.7399842 0.8756554 0.8756554 0.9814631 0.9814631 1.0134936 1.0134936 1.1347353 1.1347353 1.2253302 1.2253302 1.4190548 1.4190548 1.4887750 1.4887750 1.5651241 1.5651241 1.5785242 1.5785242 1.6507005 1.6507005 1.7899044 1.7899044 1.8637188 1.8637188 1.9122863 1.9122863 1.9400239 1.9400239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045625 -6.5045625 -6.5044932 -6.5044932 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118808 -1.5118808 -1.5105929 -1.5105929 -1.5076246 -1.5076246 -1.5050586 -1.5050586 -1.5044110 -1.5044110 -1.5019578 -1.5019578 -1.5011005 -1.5011005 -1.4992592 -1.4992592 -1.4986103 -1.4986103 -1.4966034 -1.4966034 -0.0708148 -0.0708148 0.0402624 0.0402624 0.2201122 0.2201122 0.3562349 0.3562349 0.4062848 0.4062848 0.4365006 0.4365006 0.4630083 0.4630083 0.4959899 0.4959899 0.5386077 0.5386077 0.6473642 0.6473642 0.6738471 0.6738471 0.7399447 0.7399447 0.8761479 0.8761479 0.9812600 0.9812600 1.0138367 1.0138367 1.1340646 1.1340646 1.2245582 1.2245582 1.4190494 1.4190494 1.4890612 1.4890612 1.5651624 1.5651624 1.5790101 1.5790101 1.6507103 1.6507103 1.7905615 1.7905615 1.8644468 1.8644468 1.9128609 1.9128609 1.9404477 1.9404477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142112 -6.5142112 -6.5119897 -6.5119897 -6.5116544 -6.5116544 -6.5045626 -6.5045626 -6.5044931 -6.5044931 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118801 -1.5118801 -1.5105945 -1.5105945 -1.5076245 -1.5076245 -1.5050600 -1.5050600 -1.5044107 -1.5044107 -1.5019564 -1.5019564 -1.5011006 -1.5011006 -1.4992591 -1.4992591 -1.4986105 -1.4986105 -1.4966037 -1.4966037 -0.0707520 -0.0707520 0.0401564 0.0401564 0.2200491 0.2200491 0.3563769 0.3563769 0.4062677 0.4062677 0.4364591 0.4364591 0.4630136 0.4630136 0.4959917 0.4959917 0.5387635 0.5387635 0.6473390 0.6473390 0.6737039 0.6737039 0.7399055 0.7399055 0.8766401 0.8766401 0.9810447 0.9810447 1.0141958 1.0141958 1.1333952 1.1333952 1.2237861 1.2237861 1.4190439 1.4190439 1.4893450 1.4893450 1.5651622 1.5651622 1.5795359 1.5795359 1.6507217 1.6507217 1.7912133 1.7912133 1.8651712 1.8651712 1.9134362 1.9134362 1.9408715 1.9408715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33559 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142202 -6.5142112 -6.5142112 -6.5119898 -6.5119898 -6.5116544 -6.5116544 -6.5045627 -6.5045627 -6.5044931 -6.5044931 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118793 -1.5118793 -1.5105961 -1.5105961 -1.5076243 -1.5076243 -1.5050614 -1.5050614 -1.5044104 -1.5044104 -1.5019551 -1.5019551 -1.5011007 -1.5011007 -1.4992591 -1.4992591 -1.4986108 -1.4986108 -1.4966039 -1.4966039 -0.0706893 -0.0706893 0.0400507 0.0400507 0.2199865 0.2199865 0.3565181 0.3565181 0.4062509 0.4062509 0.4364176 0.4364176 0.4630185 0.4630185 0.4959927 0.4959927 0.5389207 0.5389207 0.6473137 0.6473137 0.6735611 0.6735611 0.7398664 0.7398664 0.8771320 0.8771320 0.9808180 0.9808180 1.0145702 1.0145702 1.1327270 1.1327270 1.2230138 1.2230138 1.4190383 1.4190383 1.4896267 1.4896267 1.5651276 1.5651276 1.5800976 1.5800976 1.6507347 1.6507347 1.7918599 1.7918599 1.8658920 1.8658920 1.9140122 1.9140122 1.9412953 1.9412953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33671 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142202 -6.5142112 -6.5142112 -6.5119898 -6.5119898 -6.5116544 -6.5116544 -6.5045627 -6.5045627 -6.5044930 -6.5044930 -5.7618522 -5.7618522 -3.3049196 -3.3049196 -3.2771127 -3.2771127 -3.2564189 -3.2564189 -1.5118786 -1.5118786 -1.5105976 -1.5105976 -1.5076241 -1.5076241 -1.5050628 -1.5050628 -1.5044101 -1.5044101 -1.5019538 -1.5019538 -1.5011007 -1.5011007 -1.4992591 -1.4992591 -1.4986110 -1.4986110 -1.4966042 -1.4966042 -0.0706268 -0.0706268 0.0399454 0.0399454 0.2199244 0.2199244 0.3566585 0.3566585 0.4062343 0.4062343 0.4363761 0.4363761 0.4630231 0.4630231 0.4959928 0.4959928 0.5390790 0.5390790 0.6472885 0.6472885 0.6734186 0.6734186 0.7398275 0.7398275 0.8776235 0.8776235 0.9805807 0.9805807 1.0149590 1.0149590 1.1320602 1.1320602 1.2222412 1.2222412 1.4190326 1.4190326 1.4899061 1.4899061 1.5650624 1.5650624 1.5806913 1.5806913 1.6507494 1.6507494 1.7925010 1.7925010 1.8666090 1.8666090 1.9145888 1.9145888 1.9417190 1.9417190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33784 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119897 -6.5119897 -6.5116523 -6.5116523 -6.5045625 -6.5045625 -6.5044921 -6.5044921 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118712 -1.5118712 -1.5105898 -1.5105898 -1.5075388 -1.5075388 -1.5050642 -1.5050642 -1.5043913 -1.5043913 -1.5019521 -1.5019521 -1.5010922 -1.5010922 -1.4992552 -1.4992552 -1.4985729 -1.4985729 -1.4966038 -1.4966038 -0.0705641 -0.0705641 0.0398404 0.0398404 0.2198635 0.2198635 0.3567984 0.3567984 0.4062190 0.4062190 0.4363354 0.4363354 0.4630340 0.4630340 0.4959948 0.4959948 0.5392395 0.5392395 0.6472661 0.6472661 0.6732837 0.6732837 0.7397938 0.7397938 0.8781152 0.8781152 0.9803338 0.9803338 1.0153615 1.0153615 1.1313964 1.1313964 1.2214754 1.2214754 1.4190269 1.4190269 1.4901845 1.4901845 1.5649740 1.5649740 1.5813154 1.5813154 1.6507923 1.6507923 1.7931618 1.7931618 1.8673413 1.8673413 1.9151864 1.9151864 1.9421492 1.9421492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33896 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116523 -6.5116523 -6.5045626 -6.5045626 -6.5044920 -6.5044920 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118705 -1.5118705 -1.5105914 -1.5105914 -1.5075386 -1.5075386 -1.5050656 -1.5050656 -1.5043910 -1.5043910 -1.5019508 -1.5019508 -1.5010923 -1.5010923 -1.4992552 -1.4992552 -1.4985731 -1.4985731 -1.4966040 -1.4966040 -0.0705019 -0.0705019 0.0397357 0.0397357 0.2198023 0.2198023 0.3569372 0.3569372 0.4062028 0.4062028 0.4362938 0.4362938 0.4630380 0.4630380 0.4959933 0.4959933 0.5394003 0.5394003 0.6472410 0.6472410 0.6731419 0.6731419 0.7397554 0.7397554 0.8786060 0.8786060 0.9800775 0.9800775 1.0157769 1.0157769 1.1307323 1.1307323 1.2207025 1.2207025 1.4190210 1.4190210 1.4904598 1.4904598 1.5648584 1.5648584 1.5819615 1.5819615 1.6508107 1.6508107 1.7937917 1.7937917 1.8680507 1.8680507 1.9157641 1.9157641 1.9425728 1.9425728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116523 -6.5116523 -6.5045627 -6.5045627 -6.5044920 -6.5044920 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118699 -1.5118699 -1.5105929 -1.5105929 -1.5075384 -1.5075384 -1.5050670 -1.5050670 -1.5043907 -1.5043907 -1.5019495 -1.5019495 -1.5010925 -1.5010925 -1.4992552 -1.4992552 -1.4985733 -1.4985733 -1.4966042 -1.4966042 -0.0704398 -0.0704398 0.0396314 0.0396314 0.2197417 0.2197417 0.3570753 0.3570753 0.4061869 0.4061869 0.4362522 0.4362522 0.4630416 0.4630416 0.4959911 0.4959911 0.5395621 0.5395621 0.6472159 0.6472159 0.6730005 0.6730005 0.7397171 0.7397171 0.8790964 0.8790964 0.9798128 0.9798128 1.0162045 1.0162045 1.1300695 1.1300695 1.2199294 1.2199294 1.4190149 1.4190149 1.4907332 1.4907332 1.5647222 1.5647222 1.5826290 1.5826290 1.6508310 1.6508310 1.7944157 1.7944157 1.8687563 1.8687563 1.9163424 1.9163424 1.9429963 1.9429963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34122 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116523 -6.5116523 -6.5045627 -6.5045627 -6.5044919 -6.5044919 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118692 -1.5118692 -1.5105945 -1.5105945 -1.5075382 -1.5075382 -1.5050684 -1.5050684 -1.5043904 -1.5043904 -1.5019482 -1.5019482 -1.5010926 -1.5010926 -1.4992551 -1.4992551 -1.4985736 -1.4985736 -1.4966045 -1.4966045 -0.0703779 -0.0703779 0.0395274 0.0395274 0.2196816 0.2196816 0.3572126 0.3572126 0.4061712 0.4061712 0.4362106 0.4362106 0.4630450 0.4630450 0.4959881 0.4959881 0.5397251 0.5397251 0.6471909 0.6471909 0.6728595 0.6728595 0.7396789 0.7396789 0.8795864 0.8795864 0.9795405 0.9795405 1.0166436 1.0166436 1.1294081 1.1294081 1.2191562 1.2191562 1.4190088 1.4190088 1.4910047 1.4910047 1.5645680 1.5645680 1.5833151 1.5833151 1.6508534 1.6508534 1.7950337 1.7950337 1.8694580 1.8694580 1.9169211 1.9169211 1.9434197 1.9434197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34234 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116523 -6.5116523 -6.5045628 -6.5045628 -6.5044919 -6.5044919 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118685 -1.5118685 -1.5105960 -1.5105960 -1.5075380 -1.5075380 -1.5050698 -1.5050698 -1.5043901 -1.5043901 -1.5019470 -1.5019470 -1.5010927 -1.5010927 -1.4992551 -1.4992551 -1.4985738 -1.4985738 -1.4966047 -1.4966047 -0.0703162 -0.0703162 0.0394238 0.0394238 0.2196219 0.2196219 0.3573490 0.3573490 0.4061557 0.4061557 0.4361689 0.4361689 0.4630481 0.4630481 0.4959843 0.4959843 0.5398892 0.5398892 0.6471659 0.6471659 0.6727188 0.6727188 0.7396410 0.7396410 0.8800758 0.8800758 0.9792611 0.9792611 1.0170935 1.0170935 1.1287481 1.1287481 1.2183828 1.2183828 1.4190026 1.4190026 1.4912744 1.4912744 1.5643982 1.5643982 1.5840173 1.5840173 1.6508778 1.6508778 1.7956456 1.7956456 1.8701559 1.8701559 1.9175003 1.9175003 1.9438430 1.9438430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34347 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116523 -6.5116523 -6.5045629 -6.5045629 -6.5044919 -6.5044919 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118678 -1.5118678 -1.5105975 -1.5105975 -1.5075378 -1.5075378 -1.5050711 -1.5050711 -1.5043899 -1.5043899 -1.5019457 -1.5019457 -1.5010929 -1.5010929 -1.4992551 -1.4992551 -1.4985740 -1.4985740 -1.4966050 -1.4966050 -0.0702547 -0.0702547 0.0393206 0.0393206 0.2195628 0.2195628 0.3574847 0.3574847 0.4061404 0.4061404 0.4361273 0.4361273 0.4630509 0.4630509 0.4959799 0.4959799 0.5400543 0.5400543 0.6471410 0.6471410 0.6725785 0.6725785 0.7396033 0.7396033 0.8805649 0.8805649 0.9789752 0.9789752 1.0175538 1.0175538 1.1280897 1.1280897 1.2176092 1.2176092 1.4189964 1.4189964 1.4915424 1.4915424 1.5642147 1.5642147 1.5847334 1.5847334 1.6509044 1.6509044 1.7962513 1.7962513 1.8708497 1.8708497 1.9180800 1.9180800 1.9442660 1.9442660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116524 -6.5116524 -6.5045629 -6.5045629 -6.5044918 -6.5044918 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118672 -1.5118672 -1.5105991 -1.5105991 -1.5075376 -1.5075376 -1.5050725 -1.5050725 -1.5043896 -1.5043896 -1.5019444 -1.5019444 -1.5010930 -1.5010930 -1.4992550 -1.4992550 -1.4985743 -1.4985743 -1.4966052 -1.4966052 -0.0701933 -0.0701933 0.0392177 0.0392177 0.2195041 0.2195041 0.3576196 0.3576196 0.4061254 0.4061254 0.4360857 0.4360857 0.4630534 0.4630534 0.4959747 0.4959747 0.5402204 0.5402204 0.6471161 0.6471161 0.6724385 0.6724385 0.7395658 0.7395658 0.8810534 0.8810534 0.9786835 0.9786835 1.0180238 1.0180238 1.1274327 1.1274327 1.2168355 1.2168355 1.4189900 1.4189900 1.4918086 1.4918086 1.5640192 1.5640192 1.5854615 1.5854615 1.6509333 1.6509333 1.7968506 1.7968506 1.8715396 1.8715396 1.9186601 1.9186601 1.9446888 1.9446888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34572 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119898 -6.5119898 -6.5116524 -6.5116524 -6.5045630 -6.5045630 -6.5044918 -6.5044918 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118665 -1.5118665 -1.5106006 -1.5106006 -1.5075374 -1.5075374 -1.5050738 -1.5050738 -1.5043893 -1.5043893 -1.5019431 -1.5019431 -1.5010931 -1.5010931 -1.4992550 -1.4992550 -1.4985745 -1.4985745 -1.4966054 -1.4966054 -0.0701322 -0.0701322 0.0391152 0.0391152 0.2194459 0.2194459 0.3577536 0.3577536 0.4061106 0.4061106 0.4360441 0.4360441 0.4630556 0.4630556 0.4959688 0.4959688 0.5403874 0.5403874 0.6470912 0.6470912 0.6722990 0.6722990 0.7395285 0.7395285 0.8815413 0.8815413 0.9783864 0.9783864 1.0185030 1.0185030 1.1267773 1.1267773 1.2160617 1.2160617 1.4189836 1.4189836 1.4920733 1.4920733 1.5638133 1.5638133 1.5862000 1.5862000 1.6509646 1.6509646 1.7974434 1.7974434 1.8722254 1.8722254 1.9192404 1.9192404 1.9451114 1.9451114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142066 -6.5142066 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045630 -6.5045630 -6.5044917 -6.5044917 -5.7618521 -5.7618521 -3.3049186 -3.3049186 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118658 -1.5118658 -1.5106021 -1.5106021 -1.5075372 -1.5075372 -1.5050752 -1.5050752 -1.5043890 -1.5043890 -1.5019419 -1.5019419 -1.5010932 -1.5010932 -1.4992550 -1.4992550 -1.4985747 -1.4985747 -1.4966057 -1.4966057 -0.0700712 -0.0700712 0.0390131 0.0390131 0.2193883 0.2193883 0.3578869 0.3578869 0.4060961 0.4060961 0.4360024 0.4360024 0.4630576 0.4630576 0.4959622 0.4959622 0.5405555 0.5405555 0.6470664 0.6470664 0.6721598 0.6721598 0.7394914 0.7394914 0.8820287 0.8820287 0.9780846 0.9780846 1.0189908 1.0189908 1.1261234 1.1261234 1.2152878 1.2152878 1.4189771 1.4189771 1.4923363 1.4923363 1.5635983 1.5635983 1.5869473 1.5869473 1.6509982 1.6509982 1.7980296 1.7980296 1.8729072 1.8729072 1.9198211 1.9198211 1.9455338 1.9455338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142066 -6.5142066 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045631 -6.5045631 -6.5044917 -6.5044917 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118651 -1.5118651 -1.5106036 -1.5106036 -1.5075370 -1.5075370 -1.5050765 -1.5050765 -1.5043887 -1.5043887 -1.5019406 -1.5019406 -1.5010933 -1.5010933 -1.4992549 -1.4992549 -1.4985750 -1.4985750 -1.4966059 -1.4966059 -0.0700104 -0.0700104 0.0389114 0.0389114 0.2193311 0.2193311 0.3580193 0.3580193 0.4060817 0.4060817 0.4359608 0.4359608 0.4630593 0.4630593 0.4959550 0.4959550 0.5407244 0.5407244 0.6470416 0.6470416 0.6720211 0.6720211 0.7394545 0.7394545 0.8825155 0.8825155 0.9777783 0.9777783 1.0194868 1.0194868 1.1254711 1.1254711 1.2145137 1.2145137 1.4189706 1.4189706 1.4925979 1.4925979 1.5633752 1.5633752 1.5877023 1.5877023 1.6510345 1.6510345 1.7986090 1.7986090 1.8735849 1.8735849 1.9204021 1.9204021 1.9459558 1.9459558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142066 -6.5142066 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045632 -6.5045632 -6.5044916 -6.5044916 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118645 -1.5118645 -1.5106051 -1.5106051 -1.5075368 -1.5075368 -1.5050779 -1.5050779 -1.5043884 -1.5043884 -1.5019394 -1.5019394 -1.5010935 -1.5010935 -1.4992549 -1.4992549 -1.4985752 -1.4985752 -1.4966061 -1.4966061 -0.0699498 -0.0699498 0.0388101 0.0388101 0.2192743 0.2192743 0.3581509 0.3581509 0.4060676 0.4060676 0.4359192 0.4359192 0.4630607 0.4630607 0.4959470 0.4959470 0.5408942 0.5408942 0.6470168 0.6470168 0.6718827 0.6718827 0.7394179 0.7394179 0.8830016 0.8830016 0.9774683 0.9774683 1.0199906 1.0199906 1.1248205 1.1248205 1.2137395 1.2137395 1.4189640 1.4189640 1.4928580 1.4928580 1.5631450 1.5631450 1.5884637 1.5884637 1.6510733 1.6510733 1.7991814 1.7991814 1.8742584 1.8742584 1.9209832 1.9209832 1.9463775 1.9463775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045632 -6.5045632 -6.5044916 -6.5044916 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118638 -1.5118638 -1.5106066 -1.5106066 -1.5075366 -1.5075366 -1.5050792 -1.5050792 -1.5043882 -1.5043882 -1.5019381 -1.5019381 -1.5010936 -1.5010936 -1.4992548 -1.4992548 -1.4985754 -1.4985754 -1.4966064 -1.4966064 -0.0698895 -0.0698895 0.0387092 0.0387092 0.2192181 0.2192181 0.3582817 0.3582817 0.4060537 0.4060537 0.4358776 0.4358776 0.4630618 0.4630618 0.4959385 0.4959385 0.5410648 0.5410648 0.6469921 0.6469921 0.6717448 0.6717448 0.7393814 0.7393814 0.8834871 0.8834871 0.9771547 0.9771547 1.0205017 1.0205017 1.1241715 1.1241715 1.2129652 1.2129652 1.4189573 1.4189573 1.4931167 1.4931167 1.5629085 1.5629085 1.5892306 1.5892306 1.6511149 1.6511149 1.7997469 1.7997469 1.8749278 1.8749278 1.9215644 1.9215644 1.9467988 1.9467988 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35135 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045633 -6.5045633 -6.5044915 -6.5044915 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118631 -1.5118631 -1.5106081 -1.5106081 -1.5075364 -1.5075364 -1.5050805 -1.5050805 -1.5043879 -1.5043879 -1.5019369 -1.5019369 -1.5010937 -1.5010937 -1.4992548 -1.4992548 -1.4985756 -1.4985756 -1.4966066 -1.4966066 -0.0698293 -0.0698293 0.0386086 0.0386086 0.2191623 0.2191623 0.3584117 0.3584117 0.4060401 0.4060401 0.4358360 0.4358360 0.4630627 0.4630627 0.4959293 0.4959293 0.5412363 0.5412363 0.6469674 0.6469674 0.6716073 0.6716073 0.7393451 0.7393451 0.8839720 0.8839720 0.9768381 0.9768381 1.0210198 1.0210198 1.1235243 1.1235243 1.2121909 1.2121909 1.4189506 1.4189506 1.4933740 1.4933740 1.5626665 1.5626665 1.5900019 1.5900019 1.6511594 1.6511594 1.8003051 1.8003051 1.8755929 1.8755929 1.9221457 1.9221457 1.9472197 1.9472197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045633 -6.5045633 -6.5044915 -6.5044915 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118625 -1.5118625 -1.5106096 -1.5106096 -1.5075362 -1.5075362 -1.5050818 -1.5050818 -1.5043876 -1.5043876 -1.5019357 -1.5019357 -1.5010938 -1.5010938 -1.4992548 -1.4992548 -1.4985759 -1.4985759 -1.4966068 -1.4966068 -0.0697693 -0.0697693 0.0385086 0.0385086 0.2191071 0.2191071 0.3585408 0.3585408 0.4060267 0.4060267 0.4357944 0.4357944 0.4630634 0.4630634 0.4959195 0.4959195 0.5414085 0.5414085 0.6469428 0.6469428 0.6714702 0.6714702 0.7393091 0.7393091 0.8844561 0.8844561 0.9765188 0.9765188 1.0215444 1.0215444 1.1228787 1.1228787 1.2114164 1.2114164 1.4189438 1.4189438 1.4936301 1.4936301 1.5624196 1.5624196 1.5907770 1.5907770 1.6512068 1.6512068 1.8008561 1.8008561 1.8762538 1.8762538 1.9227270 1.9227270 1.9476402 1.9476402 1.9996196 1.9996196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045634 -6.5045634 -6.5044915 -6.5044915 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118618 -1.5118618 -1.5106110 -1.5106110 -1.5075360 -1.5075360 -1.5050831 -1.5050831 -1.5043873 -1.5043873 -1.5019344 -1.5019344 -1.5010939 -1.5010939 -1.4992547 -1.4992547 -1.4985761 -1.4985761 -1.4966070 -1.4966070 -0.0697096 -0.0697096 0.0384089 0.0384089 0.2190523 0.2190523 0.3586691 0.3586691 0.4060136 0.4060136 0.4357529 0.4357529 0.4630638 0.4630638 0.4959091 0.4959091 0.5415814 0.5415814 0.6469182 0.6469182 0.6713336 0.6713336 0.7392733 0.7392733 0.8849394 0.8849394 0.9761972 0.9761972 1.0220752 1.0220752 1.1222349 1.1222349 1.2106419 1.2106419 1.4189370 1.4189370 1.4938849 1.4938849 1.5621683 1.5621683 1.5915550 1.5915550 1.6512573 1.6512573 1.8013995 1.8013995 1.8769104 1.8769104 1.9233083 1.9233083 1.9480601 1.9480601 1.9989684 1.9989684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119899 -6.5119899 -6.5116524 -6.5116524 -6.5045635 -6.5045635 -6.5044914 -6.5044914 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118611 -1.5118611 -1.5106125 -1.5106125 -1.5075358 -1.5075358 -1.5050844 -1.5050844 -1.5043870 -1.5043870 -1.5019332 -1.5019332 -1.5010940 -1.5010940 -1.4992547 -1.4992547 -1.4985763 -1.4985763 -1.4966073 -1.4966073 -0.0696501 -0.0696501 0.0383097 0.0383097 0.2189980 0.2189980 0.3587966 0.3587966 0.4060006 0.4060006 0.4357113 0.4357113 0.4630639 0.4630639 0.4958982 0.4958982 0.5417551 0.5417551 0.6468936 0.6468936 0.6711974 0.6711974 0.7392377 0.7392377 0.8854220 0.8854220 0.9758735 0.9758735 1.0226120 1.0226120 1.1215930 1.1215930 1.2098673 1.2098673 1.4189302 1.4189302 1.4941385 1.4941385 1.5619131 1.5619131 1.5923354 1.5923354 1.6513111 1.6513111 1.8019354 1.8019354 1.8775627 1.8775627 1.9238895 1.9238895 1.9484796 1.9484796 1.9983267 1.9983267 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045635 -6.5045635 -6.5044914 -6.5044914 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118605 -1.5118605 -1.5106139 -1.5106139 -1.5075357 -1.5075357 -1.5050856 -1.5050856 -1.5043867 -1.5043867 -1.5019320 -1.5019320 -1.5010941 -1.5010941 -1.4992547 -1.4992547 -1.4985765 -1.4985765 -1.4966075 -1.4966075 -0.0695908 -0.0695908 0.0382108 0.0382108 0.2189441 0.2189441 0.3589232 0.3589232 0.4059880 0.4059880 0.4356698 0.4356698 0.4630639 0.4630639 0.4958867 0.4958867 0.5419294 0.5419294 0.6468691 0.6468691 0.6710617 0.6710617 0.7392023 0.7392023 0.8859038 0.8859038 0.9755481 0.9755481 1.0231543 1.0231543 1.1209528 1.1209528 1.2090927 1.2090927 1.4189233 1.4189233 1.4943910 1.4943910 1.5616544 1.5616544 1.5931174 1.5931174 1.6513681 1.6513681 1.8024635 1.8024635 1.8782106 1.8782106 1.9244704 1.9244704 1.9488984 1.9488984 1.9976946 1.9976946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045636 -6.5045636 -6.5044913 -6.5044913 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118598 -1.5118598 -1.5106154 -1.5106154 -1.5075355 -1.5075355 -1.5050869 -1.5050869 -1.5043865 -1.5043865 -1.5019308 -1.5019308 -1.5010942 -1.5010942 -1.4992546 -1.4992546 -1.4985767 -1.4985767 -1.4966077 -1.4966077 -0.0695317 -0.0695317 0.0381125 0.0381125 0.2188908 0.2188908 0.3590490 0.3590490 0.4059755 0.4059755 0.4356283 0.4356283 0.4630636 0.4630636 0.4958746 0.4958746 0.5421044 0.5421044 0.6468446 0.6468446 0.6709264 0.6709264 0.7391671 0.7391671 0.8863847 0.8863847 0.9752214 0.9752214 1.0237020 1.0237020 1.1203145 1.1203145 1.2083179 1.2083179 1.4189164 1.4189164 1.4946424 1.4946424 1.5613926 1.5613926 1.5939005 1.5939005 1.6514287 1.6514287 1.8029838 1.8029838 1.8788541 1.8788541 1.9250511 1.9250511 1.9493166 1.9493166 1.9970724 1.9970724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045636 -6.5045636 -6.5044913 -6.5044913 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118592 -1.5118592 -1.5106168 -1.5106168 -1.5075353 -1.5075353 -1.5050882 -1.5050882 -1.5043862 -1.5043862 -1.5019296 -1.5019296 -1.5010943 -1.5010943 -1.4992546 -1.4992546 -1.4985769 -1.4985769 -1.4966079 -1.4966079 -0.0694729 -0.0694729 0.0380146 0.0380146 0.2188379 0.2188379 0.3591739 0.3591739 0.4059633 0.4059633 0.4355869 0.4355869 0.4630630 0.4630630 0.4958620 0.4958620 0.5422799 0.5422799 0.6468202 0.6468202 0.6707916 0.6707916 0.7391321 0.7391321 0.8868648 0.8868648 0.9748934 0.9748934 1.0242547 1.0242547 1.1196782 1.1196782 1.2075432 1.2075432 1.4189094 1.4189094 1.4948927 1.4948927 1.5611279 1.5611279 1.5946842 1.5946842 1.6514928 1.6514928 1.8034960 1.8034960 1.8794932 1.8794932 1.9256314 1.9256314 1.9497342 1.9497342 1.9964603 1.9964603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045637 -6.5045637 -6.5044912 -6.5044912 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118585 -1.5118585 -1.5106182 -1.5106182 -1.5075351 -1.5075351 -1.5050894 -1.5050894 -1.5043859 -1.5043859 -1.5019284 -1.5019284 -1.5010944 -1.5010944 -1.4992546 -1.4992546 -1.4985771 -1.4985771 -1.4966081 -1.4966081 -0.0694143 -0.0694143 0.0379171 0.0379171 0.2187855 0.2187855 0.3592980 0.3592980 0.4059513 0.4059513 0.4355455 0.4355455 0.4630623 0.4630623 0.4958488 0.4958488 0.5424560 0.5424560 0.6467958 0.6467958 0.6706572 0.6706572 0.7390974 0.7390974 0.8873439 0.8873439 0.9745646 0.9745646 1.0248123 1.0248123 1.1190437 1.1190437 1.2067684 1.2067684 1.4189024 1.4189024 1.4951420 1.4951420 1.5608608 1.5608608 1.5954679 1.5954679 1.6515607 1.6515607 1.8040001 1.8040001 1.8801279 1.8801279 1.9262114 1.9262114 1.9501509 1.9501509 1.9958586 1.9958586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045637 -6.5045637 -6.5044912 -6.5044912 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118579 -1.5118579 -1.5106196 -1.5106196 -1.5075349 -1.5075349 -1.5050907 -1.5050907 -1.5043856 -1.5043856 -1.5019272 -1.5019272 -1.5010945 -1.5010945 -1.4992545 -1.4992545 -1.4985773 -1.4985773 -1.4966083 -1.4966083 -0.0693559 -0.0693559 0.0378201 0.0378201 0.2187336 0.2187336 0.3594213 0.3594213 0.4059396 0.4059396 0.4355041 0.4355041 0.4630613 0.4630613 0.4958352 0.4958352 0.5426327 0.5426327 0.6467714 0.6467714 0.6705234 0.6705234 0.7390629 0.7390629 0.8878222 0.8878222 0.9742351 0.9742351 1.0253744 1.0253744 1.1184113 1.1184113 1.2059936 1.2059936 1.4188954 1.4188954 1.4953904 1.4953904 1.5605913 1.5605913 1.5962512 1.5962512 1.6516325 1.6516325 1.8044958 1.8044958 1.8807580 1.8807580 1.9267908 1.9267908 1.9505669 1.9505669 1.9952675 1.9952675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116524 -6.5116524 -6.5045638 -6.5045638 -6.5044911 -6.5044911 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118572 -1.5118572 -1.5106210 -1.5106210 -1.5075348 -1.5075348 -1.5050919 -1.5050919 -1.5043853 -1.5043853 -1.5019260 -1.5019260 -1.5010946 -1.5010946 -1.4992545 -1.4992545 -1.4985775 -1.4985775 -1.4966085 -1.4966085 -0.0692978 -0.0692978 0.0377236 0.0377236 0.2186821 0.2186821 0.3595436 0.3595436 0.4059281 0.4059281 0.4354627 0.4354627 0.4630602 0.4630602 0.4958211 0.4958211 0.5428098 0.5428098 0.6467471 0.6467471 0.6703900 0.6703900 0.7390286 0.7390286 0.8882994 0.8882994 0.9739052 0.9739052 1.0259408 1.0259408 1.1177809 1.1177809 1.2052187 1.2052187 1.4188884 1.4188884 1.4956378 1.4956378 1.5603198 1.5603198 1.5970337 1.5970337 1.6517083 1.6517083 1.8049832 1.8049832 1.8813836 1.8813836 1.9273696 1.9273696 1.9509820 1.9509820 1.9946872 1.9946872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36261 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116525 -6.5116525 -6.5045639 -6.5045639 -6.5044911 -6.5044911 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118566 -1.5118566 -1.5106224 -1.5106224 -1.5075346 -1.5075346 -1.5050931 -1.5050931 -1.5043851 -1.5043851 -1.5019248 -1.5019248 -1.5010947 -1.5010947 -1.4992544 -1.4992544 -1.4985777 -1.4985777 -1.4966087 -1.4966087 -0.0692399 -0.0692399 0.0376275 0.0376275 0.2186312 0.2186312 0.3596651 0.3596651 0.4059169 0.4059169 0.4354215 0.4354215 0.4630588 0.4630588 0.4958065 0.4958065 0.5429874 0.5429874 0.6467228 0.6467228 0.6702571 0.6702571 0.7389945 0.7389945 0.8887757 0.8887757 0.9735750 0.9735750 1.0265114 1.0265114 1.1171525 1.1171525 1.2044438 1.2044438 1.4188813 1.4188813 1.4958843 1.4958843 1.5600464 1.5600464 1.5978148 1.5978148 1.6517883 1.6517883 1.8054620 1.8054620 1.8820047 1.8820047 1.9279477 1.9279477 1.9513962 1.9513962 1.9941180 1.9941180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36374 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116525 -6.5116525 -6.5045639 -6.5045639 -6.5044911 -6.5044911 -5.7618521 -5.7618521 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118559 -1.5118559 -1.5106238 -1.5106238 -1.5075344 -1.5075344 -1.5050944 -1.5050944 -1.5043848 -1.5043848 -1.5019236 -1.5019236 -1.5010948 -1.5010948 -1.4992544 -1.4992544 -1.4985779 -1.4985779 -1.4966089 -1.4966089 -0.0691823 -0.0691823 0.0375319 0.0375319 0.2185806 0.2185806 0.3597858 0.3597858 0.4059059 0.4059059 0.4353802 0.4353802 0.4630572 0.4630572 0.4957914 0.4957914 0.5431654 0.5431654 0.6466985 0.6466985 0.6701248 0.6701248 0.7389607 0.7389607 0.8892509 0.8892509 0.9732448 0.9732448 1.0270860 1.0270860 1.1165262 1.1165262 1.2036689 1.2036689 1.4188743 1.4188743 1.4961300 1.4961300 1.5597714 1.5597714 1.5985942 1.5985942 1.6518727 1.6518727 1.8059320 1.8059320 1.8826212 1.8826212 1.9285251 1.9285251 1.9518093 1.9518093 1.9935602 1.9935602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116525 -6.5116525 -6.5045640 -6.5045640 -6.5044910 -6.5044910 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118553 -1.5118553 -1.5106252 -1.5106252 -1.5075342 -1.5075342 -1.5050956 -1.5050956 -1.5043845 -1.5043845 -1.5019225 -1.5019225 -1.5010949 -1.5010949 -1.4992544 -1.4992544 -1.4985781 -1.4985781 -1.4966091 -1.4966091 -0.0691249 -0.0691249 0.0374368 0.0374368 0.2185306 0.2185306 0.3599056 0.3599056 0.4058951 0.4058951 0.4353390 0.4353390 0.4630554 0.4630554 0.4957759 0.4957759 0.5433438 0.5433438 0.6466743 0.6466743 0.6699929 0.6699929 0.7389271 0.7389271 0.8897250 0.8897250 0.9729148 0.9729148 1.0276643 1.0276643 1.1159021 1.1159021 1.2028940 1.2028940 1.4188672 1.4188672 1.4963749 1.4963749 1.5594949 1.5594949 1.5993715 1.5993715 1.6519616 1.6519616 1.8063932 1.8063932 1.8832331 1.8832331 1.9291016 1.9291016 1.9522214 1.9522214 1.9930140 1.9930140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36599 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119900 -6.5119900 -6.5116525 -6.5116525 -6.5045640 -6.5045640 -6.5044910 -6.5044910 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118546 -1.5118546 -1.5106266 -1.5106266 -1.5075340 -1.5075340 -1.5050968 -1.5050968 -1.5043842 -1.5043842 -1.5019213 -1.5019213 -1.5010949 -1.5010949 -1.4992543 -1.4992543 -1.4985783 -1.4985783 -1.4966093 -1.4966093 -0.0690678 -0.0690678 0.0373422 0.0373422 0.2184810 0.2184810 0.3600245 0.3600245 0.4058846 0.4058846 0.4352979 0.4352979 0.4630534 0.4630534 0.4957600 0.4957600 0.5435226 0.5435226 0.6466501 0.6466501 0.6698616 0.6698616 0.7388937 0.7388937 0.8901980 0.8901980 0.9725850 0.9725850 1.0282462 1.0282462 1.1152802 1.1152802 1.2021192 1.2021192 1.4188601 1.4188601 1.4966190 1.4966190 1.5592170 1.5592170 1.6001463 1.6001463 1.6520553 1.6520553 1.8068454 1.8068454 1.8838403 1.8838403 1.9296771 1.9296771 1.9526322 1.9526322 1.9924797 1.9924797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045641 -6.5045641 -6.5044909 -6.5044909 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118540 -1.5118540 -1.5106279 -1.5106279 -1.5075339 -1.5075339 -1.5050980 -1.5050980 -1.5043839 -1.5043839 -1.5019202 -1.5019202 -1.5010950 -1.5010950 -1.4992543 -1.4992543 -1.4985785 -1.4985785 -1.4966095 -1.4966095 -0.0690110 -0.0690110 0.0372481 0.0372481 0.2184319 0.2184319 0.3601425 0.3601425 0.4058743 0.4058743 0.4352568 0.4352568 0.4630513 0.4630513 0.4957436 0.4957436 0.5437016 0.5437016 0.6466259 0.6466259 0.6697308 0.6697308 0.7388605 0.7388605 0.8906699 0.8906699 0.9722558 0.9722558 1.0288315 1.0288315 1.1146604 1.1146604 1.2013443 1.2013443 1.4188530 1.4188530 1.4968624 1.4968624 1.5589378 1.5589378 1.6009181 1.6009181 1.6521538 1.6521538 1.8072885 1.8072885 1.8844428 1.8844428 1.9302515 1.9302515 1.9530418 1.9530418 1.9919576 1.9919576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045641 -6.5045641 -6.5044909 -6.5044909 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118534 -1.5118534 -1.5106293 -1.5106293 -1.5075337 -1.5075337 -1.5050991 -1.5050991 -1.5043837 -1.5043837 -1.5019190 -1.5019190 -1.5010951 -1.5010951 -1.4992543 -1.4992543 -1.4985787 -1.4985787 -1.4966097 -1.4966097 -0.0689545 -0.0689545 0.0371545 0.0371545 0.2183833 0.2183833 0.3602596 0.3602596 0.4058643 0.4058643 0.4352158 0.4352158 0.4630489 0.4630489 0.4957269 0.4957269 0.5438810 0.5438810 0.6466018 0.6466018 0.6696006 0.6696006 0.7388276 0.7388276 0.8911406 0.8911406 0.9719272 0.9719272 1.0294202 1.0294202 1.1140430 1.1140430 1.2005694 1.2005694 1.4188458 1.4188458 1.4971051 1.4971051 1.5586575 1.5586575 1.6016866 1.6016866 1.6522574 1.6522574 1.8077224 1.8077224 1.8850407 1.8850407 1.9308247 1.9308247 1.9534501 1.9534501 1.9914481 1.9914481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045642 -6.5045642 -6.5044909 -6.5044909 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118527 -1.5118527 -1.5106306 -1.5106306 -1.5075335 -1.5075335 -1.5051003 -1.5051003 -1.5043834 -1.5043834 -1.5019179 -1.5019179 -1.5010952 -1.5010952 -1.4992542 -1.4992542 -1.4985789 -1.4985789 -1.4966099 -1.4966099 -0.0688982 -0.0688982 0.0370614 0.0370614 0.2183351 0.2183351 0.3603759 0.3603759 0.4058545 0.4058545 0.4351748 0.4351748 0.4630464 0.4630464 0.4957098 0.4957098 0.5440606 0.5440606 0.6465777 0.6465777 0.6694709 0.6694709 0.7387949 0.7387949 0.8916101 0.8916101 0.9715994 0.9715994 1.0300119 1.0300119 1.1134279 1.1134279 1.1997946 1.1997946 1.4188387 1.4188387 1.4973472 1.4973472 1.5583762 1.5583762 1.6024515 1.6024515 1.6523663 1.6523663 1.8081469 1.8081469 1.8856338 1.8856338 1.9313967 1.9313967 1.9538568 1.9538568 1.9909512 1.9909512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37050 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045642 -6.5045642 -6.5044908 -6.5044908 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118521 -1.5118521 -1.5106320 -1.5106320 -1.5075334 -1.5075334 -1.5051015 -1.5051015 -1.5043831 -1.5043831 -1.5019167 -1.5019167 -1.5010953 -1.5010953 -1.4992542 -1.4992542 -1.4985791 -1.4985791 -1.4966101 -1.4966101 -0.0688422 -0.0688422 0.0369689 0.0369689 0.2182874 0.2182874 0.3604913 0.3604913 0.4058450 0.4058450 0.4351340 0.4351340 0.4630437 0.4630437 0.4956923 0.4956923 0.5442404 0.5442404 0.6465537 0.6465537 0.6693417 0.6693417 0.7387625 0.7387625 0.8920783 0.8920783 0.9712726 0.9712726 1.0306067 1.0306067 1.1128151 1.1128151 1.1990198 1.1990198 1.4188316 1.4188316 1.4975886 1.4975886 1.5580940 1.5580940 1.6032123 1.6032123 1.6524807 1.6524807 1.8085618 1.8085618 1.8862222 1.8862222 1.9319672 1.9319672 1.9542620 1.9542620 1.9904675 1.9904675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045643 -6.5045643 -6.5044908 -6.5044908 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771125 -3.2771125 -3.2564188 -3.2564188 -1.5118515 -1.5118515 -1.5106333 -1.5106333 -1.5075332 -1.5075332 -1.5051026 -1.5051026 -1.5043828 -1.5043828 -1.5019156 -1.5019156 -1.5010953 -1.5010953 -1.4992541 -1.4992541 -1.4985793 -1.4985793 -1.4966103 -1.4966103 -0.0687864 -0.0687864 0.0368768 0.0368768 0.2182402 0.2182402 0.3606058 0.3606058 0.4058356 0.4058356 0.4350932 0.4350932 0.4630409 0.4630409 0.4956744 0.4956744 0.5444203 0.5444203 0.6465297 0.6465297 0.6692132 0.6692132 0.7387303 0.7387303 0.8925452 0.8925452 0.9709468 0.9709468 1.0312044 1.0312044 1.1122047 1.1122047 1.1982450 1.1982450 1.4188245 1.4188245 1.4978294 1.4978294 1.5578110 1.5578110 1.6039687 1.6039687 1.6526007 1.6526007 1.8089671 1.8089671 1.8868057 1.8868057 1.9325362 1.9325362 1.9546654 1.9546654 1.9899972 1.9899972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37275 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045643 -6.5045643 -6.5044907 -6.5044907 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118509 -1.5118509 -1.5106346 -1.5106346 -1.5075330 -1.5075330 -1.5051038 -1.5051038 -1.5043826 -1.5043826 -1.5019145 -1.5019145 -1.5010954 -1.5010954 -1.4992541 -1.4992541 -1.4985795 -1.4985795 -1.4966105 -1.4966105 -0.0687310 -0.0687310 0.0367853 0.0367853 0.2181934 0.2181934 0.3607194 0.3607194 0.4058266 0.4058266 0.4350524 0.4350524 0.4630379 0.4630379 0.4956562 0.4956562 0.5446005 0.5446005 0.6465057 0.6465057 0.6690852 0.6690852 0.7386983 0.7386983 0.8930108 0.8930108 0.9706221 0.9706221 1.0318047 1.0318047 1.1115968 1.1115968 1.1974703 1.1974703 1.4188173 1.4188173 1.4980696 1.4980696 1.5575272 1.5575272 1.6047204 1.6047204 1.6527267 1.6527267 1.8093627 1.8093627 1.8873845 1.8873845 1.9331035 1.9331035 1.9550670 1.9550670 1.9895406 1.9895406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37387 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045644 -6.5045644 -6.5044907 -6.5044907 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118502 -1.5118502 -1.5106359 -1.5106359 -1.5075329 -1.5075329 -1.5051049 -1.5051049 -1.5043823 -1.5043823 -1.5019133 -1.5019133 -1.5010955 -1.5010955 -1.4992541 -1.4992541 -1.4985796 -1.4985796 -1.4966107 -1.4966107 -0.0686759 -0.0686759 0.0366943 0.0366943 0.2181471 0.2181471 0.3608321 0.3608321 0.4058177 0.4058177 0.4350118 0.4350118 0.4630347 0.4630347 0.4956377 0.4956377 0.5447807 0.5447807 0.6464818 0.6464818 0.6689578 0.6689578 0.7386666 0.7386666 0.8934750 0.8934750 0.9702988 0.9702988 1.0324077 1.0324077 1.1109914 1.1109914 1.1966957 1.1966957 1.4188102 1.4188102 1.4983093 1.4983093 1.5572427 1.5572427 1.6054668 1.6054668 1.6528587 1.6528587 1.8097484 1.8097484 1.8879585 1.8879585 1.9336691 1.9336691 1.9554667 1.9554667 1.9890980 1.9890980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37500 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045644 -6.5045644 -6.5044907 -6.5044907 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118496 -1.5118496 -1.5106372 -1.5106372 -1.5075327 -1.5075327 -1.5051061 -1.5051061 -1.5043820 -1.5043820 -1.5019122 -1.5019122 -1.5010955 -1.5010955 -1.4992540 -1.4992540 -1.4985798 -1.4985798 -1.4966109 -1.4966109 -0.0686210 -0.0686210 0.0366039 0.0366039 0.2181012 0.2181012 0.3609439 0.3609439 0.4058092 0.4058092 0.4349712 0.4349712 0.4630314 0.4630314 0.4956189 0.4956189 0.5449609 0.5449609 0.6464579 0.6464579 0.6688310 0.6688310 0.7386351 0.7386351 0.8939377 0.8939377 0.9699769 0.9699769 1.0330133 1.0330133 1.1103885 1.1103885 1.1959211 1.1959211 1.4188031 1.4188031 1.4985485 1.4985485 1.5569577 1.5569577 1.6062078 1.6062078 1.6529971 1.6529971 1.8101240 1.8101240 1.8885275 1.8885275 1.9342327 1.9342327 1.9558642 1.9558642 1.9886699 1.9886699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37613 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045645 -6.5045645 -6.5044906 -6.5044906 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118490 -1.5118490 -1.5106385 -1.5106385 -1.5075325 -1.5075325 -1.5051072 -1.5051072 -1.5043817 -1.5043817 -1.5019111 -1.5019111 -1.5010956 -1.5010956 -1.4992540 -1.4992540 -1.4985800 -1.4985800 -1.4966111 -1.4966111 -0.0685665 -0.0685665 0.0365140 0.0365140 0.2180558 0.2180558 0.3610548 0.3610548 0.4058008 0.4058008 0.4349308 0.4349308 0.4630279 0.4630279 0.4955998 0.4955998 0.5451413 0.5451413 0.6464341 0.6464341 0.6687048 0.6687048 0.7386038 0.7386038 0.8943990 0.8943990 0.9696565 0.9696565 1.0336212 1.0336212 1.1097883 1.1097883 1.1951465 1.1951465 1.4187960 1.4187960 1.4987872 1.4987872 1.5566720 1.5566720 1.6069429 1.6069429 1.6531420 1.6531420 1.8104895 1.8104895 1.8890917 1.8890917 1.9347943 1.9347943 1.9562594 1.9562594 1.9882564 1.9882564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119901 -6.5119901 -6.5116525 -6.5116525 -6.5045645 -6.5045645 -6.5044906 -6.5044906 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118484 -1.5118484 -1.5106397 -1.5106397 -1.5075324 -1.5075324 -1.5051083 -1.5051083 -1.5043815 -1.5043815 -1.5019100 -1.5019100 -1.5010957 -1.5010957 -1.4992539 -1.4992539 -1.4985802 -1.4985802 -1.4966112 -1.4966112 -0.0685122 -0.0685122 0.0364246 0.0364246 0.2180108 0.2180108 0.3611648 0.3611648 0.4057927 0.4057927 0.4348904 0.4348904 0.4630243 0.4630243 0.4955804 0.4955804 0.5453216 0.5453216 0.6464103 0.6464103 0.6685792 0.6685792 0.7385728 0.7385728 0.8948589 0.8948589 0.9693377 0.9693377 1.0342314 1.0342314 1.1091906 1.1091906 1.1943721 1.1943721 1.4187889 1.4187889 1.4990254 1.4990254 1.5563859 1.5563859 1.6076718 1.6076718 1.6532937 1.6532937 1.8108448 1.8108448 1.8896511 1.8896511 1.9353538 1.9353538 1.9566522 1.9566522 1.9878581 1.9878581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37838 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116525 -6.5116525 -6.5045646 -6.5045646 -6.5044905 -6.5044905 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118478 -1.5118478 -1.5106410 -1.5106410 -1.5075322 -1.5075322 -1.5051094 -1.5051094 -1.5043812 -1.5043812 -1.5019089 -1.5019089 -1.5010957 -1.5010957 -1.4992539 -1.4992539 -1.4985803 -1.4985803 -1.4966114 -1.4966114 -0.0684583 -0.0684583 0.0363358 0.0363358 0.2179664 0.2179664 0.3612739 0.3612739 0.4057848 0.4057848 0.4348501 0.4348501 0.4630205 0.4630205 0.4955607 0.4955607 0.5455018 0.5455018 0.6463865 0.6463865 0.6684543 0.6684543 0.7385420 0.7385420 0.8953171 0.8953171 0.9690206 0.9690206 1.0348438 1.0348438 1.1085957 1.1085957 1.1935977 1.1935977 1.4187818 1.4187818 1.4992632 1.4992632 1.5560994 1.5560994 1.6083941 1.6083941 1.6534525 1.6534525 1.8111898 1.8111898 1.8902054 1.8902054 1.9359109 1.9359109 1.9570424 1.9570424 1.9874752 1.9874752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37950 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116525 -6.5116525 -6.5045646 -6.5045646 -6.5044905 -6.5044905 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118472 -1.5118472 -1.5106423 -1.5106423 -1.5075320 -1.5075320 -1.5051105 -1.5051105 -1.5043809 -1.5043809 -1.5019078 -1.5019078 -1.5010958 -1.5010958 -1.4992539 -1.4992539 -1.4985805 -1.4985805 -1.4966116 -1.4966116 -0.0684046 -0.0684046 0.0362476 0.0362476 0.2179223 0.2179223 0.3613821 0.3613821 0.4057772 0.4057772 0.4348099 0.4348099 0.4630166 0.4630166 0.4955407 0.4955407 0.5456820 0.5456820 0.6463628 0.6463628 0.6683300 0.6683300 0.7385115 0.7385115 0.8957738 0.8957738 0.9687053 0.9687053 1.0354584 1.0354584 1.1080036 1.1080036 1.1928234 1.1928234 1.4187747 1.4187747 1.4995007 1.4995007 1.5558124 1.5558124 1.6091094 1.6091094 1.6536185 1.6536185 1.8115242 1.8115242 1.8907549 1.8907549 1.9364656 1.9364656 1.9574298 1.9574298 1.9871082 1.9871082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38063 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116525 -6.5116525 -6.5045647 -6.5045647 -6.5044905 -6.5044905 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118466 -1.5118466 -1.5106435 -1.5106435 -1.5075319 -1.5075319 -1.5051116 -1.5051116 -1.5043806 -1.5043806 -1.5019067 -1.5019067 -1.5010959 -1.5010959 -1.4992538 -1.4992538 -1.4985807 -1.4985807 -1.4966118 -1.4966118 -0.0683513 -0.0683513 0.0361600 0.0361600 0.2178787 0.2178787 0.3614894 0.3614894 0.4057698 0.4057698 0.4347699 0.4347699 0.4630125 0.4630125 0.4955205 0.4955205 0.5458621 0.5458621 0.6463391 0.6463391 0.6682063 0.6682063 0.7384812 0.7384812 0.8962289 0.8962289 0.9683919 0.9683919 1.0360749 1.0360749 1.1074143 1.1074143 1.1920492 1.1920492 1.4187677 1.4187677 1.4997377 1.4997377 1.5555251 1.5555251 1.6098173 1.6098173 1.6537920 1.6537920 1.8118481 1.8118481 1.8912993 1.8912993 1.9370176 1.9370176 1.9578141 1.9578141 1.9867574 1.9867574 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38176 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045647 -6.5045647 -6.5044904 -6.5044904 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118460 -1.5118460 -1.5106447 -1.5106447 -1.5075317 -1.5075317 -1.5051126 -1.5051126 -1.5043804 -1.5043804 -1.5019057 -1.5019057 -1.5010959 -1.5010959 -1.4992538 -1.4992538 -1.4985809 -1.4985809 -1.4966119 -1.4966119 -0.0682983 -0.0682983 0.0360729 0.0360729 0.2178356 0.2178356 0.3615957 0.3615957 0.4057626 0.4057626 0.4347299 0.4347299 0.4630084 0.4630084 0.4955001 0.4955001 0.5460421 0.5460421 0.6463154 0.6463154 0.6680833 0.6680833 0.7384512 0.7384512 0.8966822 0.8966822 0.9680805 0.9680805 1.0366934 1.0366934 1.1068278 1.1068278 1.1912751 1.1912751 1.4187606 1.4187606 1.4999744 1.4999744 1.5552376 1.5552376 1.6105176 1.6105176 1.6539732 1.6539732 1.8121614 1.8121614 1.8918388 1.8918388 1.9375669 1.9375669 1.9581953 1.9581953 1.9864231 1.9864231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38288 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045648 -6.5045648 -6.5044904 -6.5044904 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118454 -1.5118454 -1.5106459 -1.5106459 -1.5075316 -1.5075316 -1.5051137 -1.5051137 -1.5043801 -1.5043801 -1.5019046 -1.5019046 -1.5010960 -1.5010960 -1.4992537 -1.4992537 -1.4985810 -1.4985810 -1.4966121 -1.4966121 -0.0682457 -0.0682457 0.0359864 0.0359864 0.2177929 0.2177929 0.3617012 0.3617012 0.4057556 0.4057556 0.4346901 0.4346901 0.4630041 0.4630041 0.4954795 0.4954795 0.5462218 0.5462218 0.6462918 0.6462918 0.6679610 0.6679610 0.7384214 0.7384214 0.8971339 0.8971339 0.9677711 0.9677711 1.0373137 1.0373137 1.1062443 1.1062443 1.1905011 1.1905011 1.4187536 1.4187536 1.5002107 1.5002107 1.5549497 1.5549497 1.6112098 1.6112098 1.6541624 1.6541624 1.8124639 1.8124639 1.8923733 1.8923733 1.9381134 1.9381134 1.9585731 1.9585731 1.9861059 1.9861059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38401 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045648 -6.5045648 -6.5044903 -6.5044903 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118448 -1.5118448 -1.5106472 -1.5106472 -1.5075314 -1.5075314 -1.5051148 -1.5051148 -1.5043798 -1.5043798 -1.5019035 -1.5019035 -1.5010960 -1.5010960 -1.4992537 -1.4992537 -1.4985812 -1.4985812 -1.4966123 -1.4966123 -0.0681933 -0.0681933 0.0359005 0.0359005 0.2177507 0.2177507 0.3618057 0.3618057 0.4057489 0.4057489 0.4346503 0.4346503 0.4629997 0.4629997 0.4954587 0.4954587 0.5464014 0.5464014 0.6462682 0.6462682 0.6678393 0.6678393 0.7383919 0.7383919 0.8975838 0.8975838 0.9674639 0.9674639 1.0379358 1.0379358 1.1056638 1.1056638 1.1897272 1.1897272 1.4187466 1.4187466 1.5004468 1.5004468 1.5546616 1.5546616 1.6118936 1.6118936 1.6543599 1.6543599 1.8127555 1.8127555 1.8929028 1.8929028 1.9386567 1.9386567 1.9589472 1.9589472 1.9858061 1.9858061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38514 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045649 -6.5045649 -6.5044903 -6.5044903 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118442 -1.5118442 -1.5106484 -1.5106484 -1.5075313 -1.5075313 -1.5051158 -1.5051158 -1.5043796 -1.5043796 -1.5019025 -1.5019025 -1.5010961 -1.5010961 -1.4992536 -1.4992536 -1.4985813 -1.4985813 -1.4966124 -1.4966124 -0.0681413 -0.0681413 0.0358152 0.0358152 0.2177089 0.2177089 0.3619093 0.3619093 0.4057425 0.4057425 0.4346107 0.4346107 0.4629952 0.4629952 0.4954376 0.4954376 0.5465807 0.5465807 0.6462447 0.6462447 0.6677183 0.6677183 0.7383626 0.7383626 0.8980318 0.8980318 0.9671588 0.9671588 1.0385596 1.0385596 1.1050864 1.1050864 1.1889534 1.1889534 1.4187396 1.4187396 1.5006826 1.5006826 1.5543733 1.5543733 1.6125687 1.6125687 1.6545658 1.6545658 1.8130363 1.8130363 1.8934272 1.8934272 1.9391969 1.9391969 1.9593174 1.9593174 1.9855240 1.9855240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38626 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045649 -6.5045649 -6.5044903 -6.5044903 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118436 -1.5118436 -1.5106495 -1.5106495 -1.5075311 -1.5075311 -1.5051168 -1.5051168 -1.5043793 -1.5043793 -1.5019014 -1.5019014 -1.5010961 -1.5010961 -1.4992536 -1.4992536 -1.4985815 -1.4985815 -1.4966126 -1.4966126 -0.0680897 -0.0680897 0.0357305 0.0357305 0.2176676 0.2176676 0.3620119 0.3620119 0.4057362 0.4057362 0.4345713 0.4345713 0.4629905 0.4629905 0.4954164 0.4954164 0.5467597 0.5467597 0.6462212 0.6462212 0.6675981 0.6675981 0.7383335 0.7383335 0.8984780 0.8984780 0.9668560 0.9668560 1.0391849 1.0391849 1.1045121 1.1045121 1.1881798 1.1881798 1.4187327 1.4187327 1.5009181 1.5009181 1.5540849 1.5540849 1.6132346 1.6132346 1.6547805 1.6547805 1.8133060 1.8133060 1.8939465 1.8939465 1.9397337 1.9397337 1.9596835 1.9596835 1.9852602 1.9852602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38739 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045649 -6.5045649 -6.5044902 -6.5044902 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118430 -1.5118430 -1.5106507 -1.5106507 -1.5075310 -1.5075310 -1.5051179 -1.5051179 -1.5043790 -1.5043790 -1.5019004 -1.5019004 -1.5010962 -1.5010962 -1.4992536 -1.4992536 -1.4985817 -1.4985817 -1.4966128 -1.4966128 -0.0680384 -0.0680384 0.0356464 0.0356464 0.2176267 0.2176267 0.3621137 0.3621137 0.4057302 0.4057302 0.4345319 0.4345319 0.4629858 0.4629858 0.4953950 0.4953950 0.5469384 0.5469384 0.6461978 0.6461978 0.6674785 0.6674785 0.7383048 0.7383048 0.8989223 0.8989223 0.9665555 0.9665555 1.0398118 1.0398118 1.1039410 1.1039410 1.1874063 1.1874063 1.4187258 1.4187258 1.5011533 1.5011533 1.5537963 1.5537963 1.6138911 1.6138911 1.6550041 1.6550041 1.8135646 1.8135646 1.8944608 1.8944608 1.9402670 1.9402670 1.9600452 1.9600452 1.9850149 1.9850149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38851 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045650 -6.5045650 -6.5044902 -6.5044902 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118424 -1.5118424 -1.5106519 -1.5106519 -1.5075308 -1.5075308 -1.5051189 -1.5051189 -1.5043788 -1.5043788 -1.5018993 -1.5018993 -1.5010962 -1.5010962 -1.4992535 -1.4992535 -1.4985818 -1.4985818 -1.4966129 -1.4966129 -0.0679874 -0.0679874 0.0355629 0.0355629 0.2175863 0.2175863 0.3622144 0.3622144 0.4057244 0.4057244 0.4344927 0.4344927 0.4629810 0.4629810 0.4953735 0.4953735 0.5471168 0.5471168 0.6461744 0.6461744 0.6673596 0.6673596 0.7382762 0.7382762 0.8993647 0.8993647 0.9662574 0.9662574 1.0404401 1.0404401 1.1033731 1.1033731 1.1866330 1.1866330 1.4187189 1.4187189 1.5013884 1.5013884 1.5535077 1.5535077 1.6145377 1.6145377 1.6552369 1.6552369 1.8138121 1.8138121 1.8949700 1.8949700 1.9407966 1.9407966 1.9604023 1.9604023 1.9847887 1.9847887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38964 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045650 -6.5045650 -6.5044902 -6.5044902 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118419 -1.5118419 -1.5106531 -1.5106531 -1.5075307 -1.5075307 -1.5051199 -1.5051199 -1.5043785 -1.5043785 -1.5018983 -1.5018983 -1.5010962 -1.5010962 -1.4992535 -1.4992535 -1.4985820 -1.4985820 -1.4966131 -1.4966131 -0.0679368 -0.0679368 0.0354801 0.0354801 0.2175463 0.2175463 0.3623143 0.3623143 0.4057188 0.4057188 0.4344537 0.4344537 0.4629760 0.4629760 0.4953518 0.4953518 0.5472947 0.5472947 0.6461511 0.6461511 0.6672415 0.6672415 0.7382479 0.7382479 0.8998050 0.8998050 0.9659618 0.9659618 1.0410697 1.0410697 1.1028086 1.1028086 1.1858598 1.1858598 1.4187120 1.4187120 1.5016232 1.5016232 1.5532189 1.5532189 1.6151742 1.6151742 1.6554791 1.6554791 1.8140483 1.8140483 1.8954741 1.8954741 1.9413224 1.9413224 1.9607545 1.9607545 1.9845820 1.9845820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39077 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045651 -6.5045651 -6.5044901 -6.5044901 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118413 -1.5118413 -1.5106542 -1.5106542 -1.5075305 -1.5075305 -1.5051209 -1.5051209 -1.5043782 -1.5043782 -1.5018973 -1.5018973 -1.5010963 -1.5010963 -1.4992534 -1.4992534 -1.4985821 -1.4985821 -1.4966132 -1.4966132 -0.0678865 -0.0678865 0.0353978 0.0353978 0.2175068 0.2175068 0.3624132 0.3624132 0.4057135 0.4057135 0.4344148 0.4344148 0.4629710 0.4629710 0.4953300 0.4953300 0.5474722 0.5474722 0.6461278 0.6461278 0.6671242 0.6671242 0.7382199 0.7382199 0.9002433 0.9002433 0.9656687 0.9656687 1.0417006 1.0417006 1.1022475 1.1022475 1.1850867 1.1850867 1.4187052 1.4187052 1.5018579 1.5018579 1.5529301 1.5529301 1.6158003 1.6158003 1.6557309 1.6557309 1.8142733 1.8142733 1.8959730 1.8959730 1.9418442 1.9418442 1.9611016 1.9611016 1.9843950 1.9843950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39189 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045651 -6.5045651 -6.5044901 -6.5044901 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118407 -1.5118407 -1.5106553 -1.5106553 -1.5075304 -1.5075304 -1.5051219 -1.5051219 -1.5043780 -1.5043780 -1.5018963 -1.5018963 -1.5010963 -1.5010963 -1.4992534 -1.4992534 -1.4985823 -1.4985823 -1.4966134 -1.4966134 -0.0678366 -0.0678366 0.0353162 0.0353162 0.2174677 0.2174677 0.3625112 0.3625112 0.4057083 0.4057083 0.4343760 0.4343760 0.4629659 0.4629659 0.4953081 0.4953081 0.5476493 0.5476493 0.6461046 0.6461046 0.6670075 0.6670075 0.7381921 0.7381921 0.9006794 0.9006794 0.9653781 0.9653781 1.0423328 1.0423328 1.1016899 1.1016899 1.1843138 1.1843138 1.4186984 1.4186984 1.5020923 1.5020923 1.5526412 1.5526412 1.6164156 1.6164156 1.6559925 1.6559925 1.8144869 1.8144869 1.8964668 1.8964668 1.9423618 1.9423618 1.9614433 1.9614433 1.9842282 1.9842282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39302 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119902 -6.5119902 -6.5116526 -6.5116526 -6.5045652 -6.5045652 -6.5044901 -6.5044901 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118401 -1.5118401 -1.5106565 -1.5106565 -1.5075302 -1.5075302 -1.5051229 -1.5051229 -1.5043777 -1.5043777 -1.5018953 -1.5018953 -1.5010964 -1.5010964 -1.4992533 -1.4992533 -1.4985824 -1.4985824 -1.4966135 -1.4966135 -0.0677870 -0.0677870 0.0352353 0.0352353 0.2174291 0.2174291 0.3626082 0.3626082 0.4057034 0.4057034 0.4343374 0.4343374 0.4629607 0.4629607 0.4952861 0.4952861 0.5478259 0.5478259 0.6460814 0.6460814 0.6668917 0.6668917 0.7381646 0.7381646 0.9011134 0.9011134 0.9650901 0.9650901 1.0429660 1.0429660 1.1011359 1.1011359 1.1835411 1.1835411 1.4186916 1.4186916 1.5023267 1.5023267 1.5523524 1.5523524 1.6170198 1.6170198 1.6562641 1.6562641 1.8146892 1.8146892 1.8969555 1.8969555 1.9428752 1.9428752 1.9617794 1.9617794 1.9840820 1.9840820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39414 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045652 -6.5045652 -6.5044900 -6.5044900 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118396 -1.5118396 -1.5106576 -1.5106576 -1.5075301 -1.5075301 -1.5051238 -1.5051238 -1.5043774 -1.5043774 -1.5018943 -1.5018943 -1.5010964 -1.5010964 -1.4992533 -1.4992533 -1.4985825 -1.4985825 -1.4966137 -1.4966137 -0.0677378 -0.0677378 0.0351549 0.0351549 0.2173908 0.2173908 0.3627043 0.3627043 0.4056987 0.4056987 0.4342990 0.4342990 0.4629554 0.4629554 0.4952639 0.4952639 0.5480019 0.5480019 0.6460583 0.6460583 0.6667766 0.6667766 0.7381374 0.7381374 0.9015452 0.9015452 0.9648049 0.9648049 1.0436004 1.0436004 1.1005855 1.1005855 1.1827685 1.1827685 1.4186849 1.4186849 1.5025609 1.5025609 1.5520635 1.5520635 1.6176127 1.6176127 1.6565459 1.6565459 1.8148801 1.8148801 1.8974390 1.8974390 1.9433840 1.9433840 1.9621096 1.9621096 1.9839567 1.9839567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39527 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045653 -6.5045653 -6.5044900 -6.5044900 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118390 -1.5118390 -1.5106587 -1.5106587 -1.5075299 -1.5075299 -1.5051248 -1.5051248 -1.5043772 -1.5043772 -1.5018933 -1.5018933 -1.5010964 -1.5010964 -1.4992533 -1.4992533 -1.4985827 -1.4985827 -1.4966138 -1.4966138 -0.0676890 -0.0676890 0.0350753 0.0350753 0.2173531 0.2173531 0.3627994 0.3627994 0.4056942 0.4056942 0.4342607 0.4342607 0.4629500 0.4629500 0.4952417 0.4952417 0.5481774 0.5481774 0.6460352 0.6460352 0.6666623 0.6666623 0.7381104 0.7381104 0.9019748 0.9019748 0.9645223 0.9645223 1.0442356 1.0442356 1.1000388 1.1000388 1.1819962 1.1819962 1.4186782 1.4186782 1.5027950 1.5027950 1.5517747 1.5517747 1.6181940 1.6181940 1.6568381 1.6568381 1.8150596 1.8150596 1.8979174 1.8979174 1.9438882 1.9438882 1.9624338 1.9624338 1.9838527 1.9838527 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39640 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045653 -6.5045653 -6.5044899 -6.5044899 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118385 -1.5118385 -1.5106598 -1.5106598 -1.5075298 -1.5075298 -1.5051257 -1.5051257 -1.5043769 -1.5043769 -1.5018923 -1.5018923 -1.5010964 -1.5010964 -1.4992532 -1.4992532 -1.4985828 -1.4985828 -1.4966140 -1.4966140 -0.0676406 -0.0676406 0.0349962 0.0349962 0.2173157 0.2173157 0.3628936 0.3628936 0.4056900 0.4056900 0.4342226 0.4342226 0.4629446 0.4629446 0.4952194 0.4952194 0.5483523 0.5483523 0.6460122 0.6460122 0.6665488 0.6665488 0.7380836 0.7380836 0.9024020 0.9024020 0.9642425 0.9642425 1.0448718 1.0448718 1.0994960 1.0994960 1.1812240 1.1812240 1.4186715 1.4186715 1.5030290 1.5030290 1.5514859 1.5514859 1.6187633 1.6187633 1.6571408 1.6571408 1.8152276 1.8152276 1.8983905 1.8983905 1.9443877 1.9443877 1.9627516 1.9627516 1.9837702 1.9837702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39752 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045653 -6.5045653 -6.5044899 -6.5044899 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118379 -1.5118379 -1.5106609 -1.5106609 -1.5075297 -1.5075297 -1.5051267 -1.5051267 -1.5043766 -1.5043766 -1.5018913 -1.5018913 -1.5010965 -1.5010965 -1.4992532 -1.4992532 -1.4985830 -1.4985830 -1.4966141 -1.4966141 -0.0675925 -0.0675925 0.0349179 0.0349179 0.2172789 0.2172789 0.3629868 0.3629868 0.4056859 0.4056859 0.4341847 0.4341847 0.4629391 0.4629391 0.4951971 0.4951971 0.5485266 0.5485266 0.6459892 0.6459892 0.6664361 0.6664361 0.7380571 0.7380571 0.9028268 0.9028268 0.9639655 0.9639655 1.0455088 1.0455088 1.0989572 1.0989572 1.1804520 1.1804520 1.4186649 1.4186649 1.5032629 1.5032629 1.5511972 1.5511972 1.6193206 1.6193206 1.6574541 1.6574541 1.8153842 1.8153842 1.8988585 1.8988585 1.9448821 1.9448821 1.9630630 1.9630630 1.9837094 1.9837094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39865 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045654 -6.5045654 -6.5044899 -6.5044899 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118374 -1.5118374 -1.5106619 -1.5106619 -1.5075295 -1.5075295 -1.5051276 -1.5051276 -1.5043764 -1.5043764 -1.5018903 -1.5018903 -1.5010965 -1.5010965 -1.4992531 -1.4992531 -1.4985831 -1.4985831 -1.4966143 -1.4966143 -0.0675449 -0.0675449 0.0348402 0.0348402 0.2172424 0.2172424 0.3630791 0.3630791 0.4056821 0.4056821 0.4341470 0.4341470 0.4629335 0.4629335 0.4951747 0.4951747 0.5487002 0.5487002 0.6459663 0.6459663 0.6663242 0.6663242 0.7380309 0.7380309 0.9032492 0.9032492 0.9636914 0.9636914 1.0461465 1.0461465 1.0984224 1.0984224 1.1796802 1.1796802 1.4186583 1.4186583 1.5034967 1.5034967 1.5509086 1.5509086 1.6198656 1.6198656 1.6577781 1.6577781 1.8155292 1.8155292 1.8993212 1.8993212 1.9453715 1.9453715 1.9633678 1.9633678 1.9836707 1.9836707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39977 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045654 -6.5045654 -6.5044898 -6.5044898 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118368 -1.5118368 -1.5106630 -1.5106630 -1.5075294 -1.5075294 -1.5051285 -1.5051285 -1.5043761 -1.5043761 -1.5018894 -1.5018894 -1.5010965 -1.5010965 -1.4992531 -1.4992531 -1.4985832 -1.4985832 -1.4966144 -1.4966144 -0.0674976 -0.0674976 0.0347631 0.0347631 0.2172064 0.2172064 0.3631704 0.3631704 0.4056784 0.4056784 0.4341094 0.4341094 0.4629279 0.4629279 0.4951523 0.4951523 0.5488731 0.5488731 0.6459435 0.6459435 0.6662131 0.6662131 0.7380050 0.7380050 0.9036692 0.9036692 0.9634202 0.9634202 1.0467848 1.0467848 1.0978917 1.0978917 1.1789087 1.1789087 1.4186518 1.4186518 1.5037305 1.5037305 1.5506201 1.5506201 1.6203980 1.6203980 1.6581129 1.6581129 1.8156628 1.8156628 1.8997788 1.8997788 1.9458557 1.9458557 1.9636659 1.9636659 1.9836541 1.9836541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40090 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045655 -6.5045655 -6.5044898 -6.5044898 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118363 -1.5118363 -1.5106640 -1.5106640 -1.5075293 -1.5075293 -1.5051294 -1.5051294 -1.5043758 -1.5043758 -1.5018884 -1.5018884 -1.5010965 -1.5010965 -1.4992530 -1.4992530 -1.4985834 -1.4985834 -1.4966145 -1.4966145 -0.0674507 -0.0674507 0.0346868 0.0346868 0.2171708 0.2171708 0.3632608 0.3632608 0.4056750 0.4056750 0.4340721 0.4340721 0.4629222 0.4629222 0.4951298 0.4951298 0.5490452 0.5490452 0.6459207 0.6459207 0.6661029 0.6661029 0.7379793 0.7379793 0.9040866 0.9040866 0.9631519 0.9631519 1.0474237 1.0474237 1.0973652 1.0973652 1.1781373 1.1781373 1.4186453 1.4186453 1.5039642 1.5039642 1.5503316 1.5503316 1.6209179 1.6209179 1.6584585 1.6584585 1.8157850 1.8157850 1.9002311 1.9002311 1.9463345 1.9463345 1.9639572 1.9639572 1.9836598 1.9836598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40203 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045655 -6.5045655 -6.5044898 -6.5044898 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118358 -1.5118358 -1.5106651 -1.5106651 -1.5075291 -1.5075291 -1.5051303 -1.5051303 -1.5043756 -1.5043756 -1.5018874 -1.5018874 -1.5010966 -1.5010966 -1.4992530 -1.4992530 -1.4985835 -1.4985835 -1.4966147 -1.4966147 -0.0674042 -0.0674042 0.0346111 0.0346111 0.2171357 0.2171357 0.3633501 0.3633501 0.4056717 0.4056717 0.4340349 0.4340349 0.4629165 0.4629165 0.4951073 0.4951073 0.5492166 0.5492166 0.6458980 0.6458980 0.6659936 0.6659936 0.7379539 0.7379539 0.9045014 0.9045014 0.9628866 0.9628866 1.0480630 1.0480630 1.0968431 1.0968431 1.1773662 1.1773662 1.4186389 1.4186389 1.5041979 1.5041979 1.5500433 1.5500433 1.6214249 1.6214249 1.6588151 1.6588151 1.8158957 1.8158957 1.9006782 1.9006782 1.9468078 1.9468078 1.9642417 1.9642417 1.9836878 1.9836878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40315 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045655 -6.5045655 -6.5044897 -6.5044897 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118352 -1.5118352 -1.5106661 -1.5106661 -1.5075290 -1.5075290 -1.5051312 -1.5051312 -1.5043753 -1.5043753 -1.5018865 -1.5018865 -1.5010966 -1.5010966 -1.4992529 -1.4992529 -1.4985836 -1.4985836 -1.4966148 -1.4966148 -0.0673581 -0.0673581 0.0345362 0.0345362 0.2171009 0.2171009 0.3634385 0.3634385 0.4056687 0.4056687 0.4339979 0.4339979 0.4629107 0.4629107 0.4950848 0.4950848 0.5493872 0.5493872 0.6458753 0.6458753 0.6658851 0.6658851 0.7379287 0.7379287 0.9049135 0.9049135 0.9626243 0.9626243 1.0487027 1.0487027 1.0963255 1.0963255 1.1765953 1.1765953 1.4186325 1.4186325 1.5044316 1.5044316 1.5497552 1.5497552 1.6219189 1.6219189 1.6591825 1.6591825 1.8159951 1.8159951 1.9011201 1.9011201 1.9472755 1.9472755 1.9645194 1.9645194 1.9837382 1.9837382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40428 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045656 -6.5045656 -6.5044897 -6.5044897 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118347 -1.5118347 -1.5106671 -1.5106671 -1.5075289 -1.5075289 -1.5051321 -1.5051321 -1.5043751 -1.5043751 -1.5018856 -1.5018856 -1.5010966 -1.5010966 -1.4992529 -1.4992529 -1.4985837 -1.4985837 -1.4966149 -1.4966149 -0.0673124 -0.0673124 0.0344619 0.0344619 0.2170667 0.2170667 0.3635260 0.3635260 0.4056658 0.4056658 0.4339612 0.4339612 0.4629049 0.4629049 0.4950623 0.4950623 0.5495570 0.5495570 0.6458528 0.6458528 0.6657774 0.6657774 0.7379038 0.7379038 0.9053229 0.9053229 0.9623651 0.9623651 1.0493426 1.0493426 1.0958126 1.0958126 1.1758246 1.1758246 1.4186261 1.4186261 1.5046653 1.5046653 1.5494672 1.5494672 1.6224000 1.6224000 1.6595607 1.6595607 1.8160830 1.8160830 1.9015567 1.9015567 1.9477373 1.9477373 1.9647903 1.9647903 1.9838108 1.9838108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40541 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045656 -6.5045656 -6.5044897 -6.5044897 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118342 -1.5118342 -1.5106681 -1.5106681 -1.5075287 -1.5075287 -1.5051330 -1.5051330 -1.5043748 -1.5043748 -1.5018846 -1.5018846 -1.5010966 -1.5010966 -1.4992528 -1.4992528 -1.4985839 -1.4985839 -1.4966151 -1.4966151 -0.0672671 -0.0672671 0.0343883 0.0343883 0.2170328 0.2170328 0.3636125 0.3636125 0.4056631 0.4056631 0.4339247 0.4339247 0.4628990 0.4628990 0.4950398 0.4950398 0.5497258 0.5497258 0.6458303 0.6458303 0.6656707 0.6656707 0.7378792 0.7378792 0.9057296 0.9057296 0.9621090 0.9621090 1.0499826 1.0499826 1.0953044 1.0953044 1.1750542 1.1750542 1.4186198 1.4186198 1.5048990 1.5048990 1.5491794 1.5491794 1.6228681 1.6228681 1.6599498 1.6599498 1.8161596 1.8161596 1.9019881 1.9019881 1.9481934 1.9481934 1.9650546 1.9650546 1.9839055 1.9839055 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40653 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116526 -6.5116526 -6.5045656 -6.5045656 -6.5044896 -6.5044896 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118337 -1.5118337 -1.5106691 -1.5106691 -1.5075286 -1.5075286 -1.5051339 -1.5051339 -1.5043746 -1.5043746 -1.5018837 -1.5018837 -1.5010966 -1.5010966 -1.4992528 -1.4992528 -1.4985840 -1.4985840 -1.4966152 -1.4966152 -0.0672222 -0.0672222 0.0343154 0.0343154 0.2169994 0.2169994 0.3636980 0.3636980 0.4056607 0.4056607 0.4338883 0.4338883 0.4628931 0.4628931 0.4950174 0.4950174 0.5498938 0.5498938 0.6458078 0.6458078 0.6655649 0.6655649 0.7378548 0.7378548 0.9061334 0.9061334 0.9618560 0.9618560 1.0506227 1.0506227 1.0948010 1.0948010 1.1742840 1.1742840 1.4186135 1.4186135 1.5051327 1.5051327 1.5488917 1.5488917 1.6233231 1.6233231 1.6603495 1.6603495 1.8162250 1.8162250 1.9024143 1.9024143 1.9486434 1.9486434 1.9653125 1.9653125 1.9840221 1.9840221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40766 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045657 -6.5045657 -6.5044896 -6.5044896 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118332 -1.5118332 -1.5106701 -1.5106701 -1.5075285 -1.5075285 -1.5051347 -1.5051347 -1.5043743 -1.5043743 -1.5018828 -1.5018828 -1.5010966 -1.5010966 -1.4992528 -1.4992528 -1.4985841 -1.4985841 -1.4966153 -1.4966153 -0.0671777 -0.0671777 0.0342432 0.0342432 0.2169664 0.2169664 0.3637825 0.3637825 0.4056584 0.4056584 0.4338523 0.4338523 0.4628871 0.4628871 0.4949950 0.4949950 0.5500609 0.5500609 0.6457855 0.6457855 0.6654599 0.6654599 0.7378307 0.7378307 0.9065343 0.9065343 0.9616061 0.9616061 1.0512626 1.0512626 1.0943028 1.0943028 1.1735141 1.1735141 1.4186073 1.4186073 1.5053665 1.5053665 1.5486042 1.5486042 1.6237649 1.6237649 1.6607598 1.6607598 1.8162792 1.8162792 1.9028352 1.9028352 1.9490873 1.9490873 1.9655641 1.9655641 1.9841604 1.9841604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40878 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045657 -6.5045657 -6.5044896 -6.5044896 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118327 -1.5118327 -1.5106710 -1.5106710 -1.5075284 -1.5075284 -1.5051356 -1.5051356 -1.5043740 -1.5043740 -1.5018819 -1.5018819 -1.5010966 -1.5010966 -1.4992527 -1.4992527 -1.4985842 -1.4985842 -1.4966154 -1.4966154 -0.0671337 -0.0671337 0.0341718 0.0341718 0.2169338 0.2169338 0.3638660 0.3638660 0.4056563 0.4056563 0.4338164 0.4338164 0.4628811 0.4628811 0.4949726 0.4949726 0.5502270 0.5502270 0.6457632 0.6457632 0.6653559 0.6653559 0.7378069 0.7378069 0.9069323 0.9069323 0.9613595 0.9613595 1.0519023 1.0519023 1.0938097 1.0938097 1.1727444 1.1727444 1.4186012 1.4186012 1.5056002 1.5056002 1.5483170 1.5483170 1.6241938 1.6241938 1.6611806 1.6611806 1.8163222 1.8163222 1.9032508 1.9032508 1.9495251 1.9495251 1.9658097 1.9658097 1.9843199 1.9843199 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40991 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045657 -6.5045657 -6.5044895 -6.5044895 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118322 -1.5118322 -1.5106720 -1.5106720 -1.5075283 -1.5075283 -1.5051364 -1.5051364 -1.5043738 -1.5043738 -1.5018810 -1.5018810 -1.5010966 -1.5010966 -1.4992527 -1.4992527 -1.4985843 -1.4985843 -1.4966156 -1.4966156 -0.0670901 -0.0670901 0.0341010 0.0341010 0.2169017 0.2169017 0.3639486 0.3639486 0.4056543 0.4056543 0.4337808 0.4337808 0.4628751 0.4628751 0.4949502 0.4949502 0.5503921 0.5503921 0.6457410 0.6457410 0.6652528 0.6652528 0.7377833 0.7377833 0.9073273 0.9073273 0.9611161 0.9611161 1.0525416 1.0525416 1.0933221 1.0933221 1.1719751 1.1719751 1.4185951 1.4185951 1.5058341 1.5058341 1.5480299 1.5480299 1.6246096 1.6246096 1.6616116 1.6616116 1.8163542 1.8163542 1.9036612 1.9036612 1.9499566 1.9499566 1.9660496 1.9660496 1.9845003 1.9845003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41104 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045658 -6.5045658 -6.5044895 -6.5044895 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118317 -1.5118317 -1.5106729 -1.5106729 -1.5075281 -1.5075281 -1.5051372 -1.5051372 -1.5043735 -1.5043735 -1.5018801 -1.5018801 -1.5010966 -1.5010966 -1.4992526 -1.4992526 -1.4985845 -1.4985845 -1.4966157 -1.4966157 -0.0670469 -0.0670469 0.0340310 0.0340310 0.2168700 0.2168700 0.3640302 0.3640302 0.4056526 0.4056526 0.4337454 0.4337454 0.4628691 0.4628691 0.4949280 0.4949280 0.5505561 0.5505561 0.6457190 0.6457190 0.6651507 0.6651507 0.7377600 0.7377600 0.9077192 0.9077192 0.9608759 0.9608759 1.0531804 1.0531804 1.0928401 1.0928401 1.1712060 1.1712060 1.4185890 1.4185890 1.5060680 1.5060680 1.5477431 1.5477431 1.6250125 1.6250125 1.6620527 1.6620527 1.8163752 1.8163752 1.9040664 1.9040664 1.9503819 1.9503819 1.9662841 1.9662841 1.9847012 1.9847012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41216 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045658 -6.5045658 -6.5044895 -6.5044895 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118312 -1.5118312 -1.5106738 -1.5106738 -1.5075280 -1.5075280 -1.5051380 -1.5051380 -1.5043733 -1.5043733 -1.5018792 -1.5018792 -1.5010966 -1.5010966 -1.4992526 -1.4992526 -1.4985846 -1.4985846 -1.4966158 -1.4966158 -0.0670041 -0.0670041 0.0339617 0.0339617 0.2168387 0.2168387 0.3641108 0.3641108 0.4056510 0.4056510 0.4337103 0.4337103 0.4628630 0.4628630 0.4949057 0.4949057 0.5507191 0.5507191 0.6456969 0.6456969 0.6650495 0.6650495 0.7377370 0.7377370 0.9081080 0.9081080 0.9606391 0.9606391 1.0538184 1.0538184 1.0923639 1.0923639 1.1704371 1.1704371 1.4185830 1.4185830 1.5063019 1.5063019 1.5474565 1.5474565 1.6254027 1.6254027 1.6625036 1.6625036 1.8163854 1.8163854 1.9044662 1.9044662 1.9508007 1.9508007 1.9665135 1.9665135 1.9849220 1.9849220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41329 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045659 -6.5045659 -6.5044895 -6.5044895 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118307 -1.5118307 -1.5106747 -1.5106747 -1.5075279 -1.5075279 -1.5051388 -1.5051388 -1.5043730 -1.5043730 -1.5018783 -1.5018783 -1.5010966 -1.5010966 -1.4992525 -1.4992525 -1.4985847 -1.4985847 -1.4966159 -1.4966159 -0.0669618 -0.0669618 0.0338932 0.0338932 0.2168078 0.2168078 0.3641904 0.3641904 0.4056496 0.4056496 0.4336754 0.4336754 0.4628570 0.4628570 0.4948836 0.4948836 0.5508810 0.5508810 0.6456750 0.6456750 0.6649493 0.6649493 0.7377143 0.7377143 0.9084935 0.9084935 0.9604055 0.9604055 1.0544555 1.0544555 1.0918936 1.0918936 1.1696686 1.1696686 1.4185771 1.4185771 1.5065360 1.5065360 1.5471701 1.5471701 1.6257801 1.6257801 1.6629641 1.6629641 1.8163848 1.8163848 1.9048609 1.9048609 1.9512131 1.9512131 1.9667384 1.9667384 1.9851621 1.9851621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41441 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045659 -6.5045659 -6.5044894 -6.5044894 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118302 -1.5118302 -1.5106756 -1.5106756 -1.5075278 -1.5075278 -1.5051396 -1.5051396 -1.5043728 -1.5043728 -1.5018774 -1.5018774 -1.5010966 -1.5010966 -1.4992525 -1.4992525 -1.4985848 -1.4985848 -1.4966160 -1.4966160 -0.0669199 -0.0669199 0.0338254 0.0338254 0.2167774 0.2167774 0.3642690 0.3642690 0.4056483 0.4056483 0.4336407 0.4336407 0.4628509 0.4628509 0.4948616 0.4948616 0.5510418 0.5510418 0.6456532 0.6456532 0.6648500 0.6648500 0.7376918 0.7376918 0.9088759 0.9088759 0.9601753 0.9601753 1.0550915 1.0550915 1.0914297 1.0914297 1.1689004 1.1689004 1.4185712 1.4185712 1.5067701 1.5067701 1.5468840 1.5468840 1.6261451 1.6261451 1.6634339 1.6634339 1.8163736 1.8163736 1.9052502 1.9052502 1.9516191 1.9516191 1.9669590 1.9669590 1.9854211 1.9854211 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41554 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045659 -6.5045659 -6.5044894 -6.5044894 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118297 -1.5118297 -1.5106765 -1.5106765 -1.5075277 -1.5075277 -1.5051404 -1.5051404 -1.5043725 -1.5043725 -1.5018766 -1.5018766 -1.5010966 -1.5010966 -1.4992524 -1.4992524 -1.4985849 -1.4985849 -1.4966161 -1.4966161 -0.0668784 -0.0668784 0.0337583 0.0337583 0.2167474 0.2167474 0.3643466 0.3643466 0.4056472 0.4056472 0.4336064 0.4336064 0.4628448 0.4628448 0.4948396 0.4948396 0.5512014 0.5512014 0.6456315 0.6456315 0.6647518 0.6647518 0.7376696 0.7376696 0.9092548 0.9092548 0.9599485 0.9599485 1.0557262 1.0557262 1.0909723 1.0909723 1.1681325 1.1681325 1.4185654 1.4185654 1.5070043 1.5070043 1.5465982 1.5465982 1.6264977 1.6264977 1.6639126 1.6639126 1.8163519 1.8163519 1.9056343 1.9056343 1.9520186 1.9520186 1.9671758 1.9671758 1.9856981 1.9856981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41667 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045660 -6.5045660 -6.5044894 -6.5044894 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118293 -1.5118293 -1.5106774 -1.5106774 -1.5075276 -1.5075276 -1.5051412 -1.5051412 -1.5043723 -1.5043723 -1.5018757 -1.5018757 -1.5010966 -1.5010966 -1.4992524 -1.4992524 -1.4985850 -1.4985850 -1.4966162 -1.4966162 -0.0668374 -0.0668374 0.0336920 0.0336920 0.2167178 0.2167178 0.3644232 0.3644232 0.4056463 0.4056463 0.4335723 0.4335723 0.4628387 0.4628387 0.4948178 0.4948178 0.5513598 0.5513598 0.6456099 0.6456099 0.6646545 0.6646545 0.7376477 0.7376477 0.9096304 0.9096304 0.9597250 0.9597250 1.0563593 1.0563593 1.0905217 1.0905217 1.1673649 1.1673649 1.4185596 1.4185596 1.5072387 1.5072387 1.5463126 1.5463126 1.6268382 1.6268382 1.6643999 1.6643999 1.8163199 1.8163199 1.9060132 1.9060132 1.9524117 1.9524117 1.9673891 1.9673891 1.9859926 1.9859926 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41779 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045660 -6.5045660 -6.5044893 -6.5044893 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118288 -1.5118288 -1.5106783 -1.5106783 -1.5075274 -1.5075274 -1.5051419 -1.5051419 -1.5043720 -1.5043720 -1.5018749 -1.5018749 -1.5010966 -1.5010966 -1.4992523 -1.4992523 -1.4985851 -1.4985851 -1.4966163 -1.4966163 -0.0667969 -0.0667969 0.0336265 0.0336265 0.2166886 0.2166886 0.3644989 0.3644989 0.4056455 0.4056455 0.4335385 0.4335385 0.4628326 0.4628326 0.4947960 0.4947960 0.5515169 0.5515169 0.6455883 0.6455883 0.6645582 0.6645582 0.7376260 0.7376260 0.9100026 0.9100026 0.9595050 0.9595050 1.0569906 1.0569906 1.0900783 1.0900783 1.1665976 1.1665976 1.4185539 1.4185539 1.5074731 1.5074731 1.5460274 1.5460274 1.6271668 1.6271668 1.6648956 1.6648956 1.8162776 1.8162776 1.9063868 1.9063868 1.9527983 1.9527983 1.9675995 1.9675995 1.9863039 1.9863039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41892 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045660 -6.5045660 -6.5044893 -6.5044893 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118283 -1.5118283 -1.5106791 -1.5106791 -1.5075273 -1.5075273 -1.5051427 -1.5051427 -1.5043718 -1.5043718 -1.5018740 -1.5018740 -1.5010966 -1.5010966 -1.4992523 -1.4992523 -1.4985852 -1.4985852 -1.4966164 -1.4966164 -0.0667568 -0.0667568 0.0335617 0.0335617 0.2166599 0.2166599 0.3645735 0.3645735 0.4056449 0.4056449 0.4335049 0.4335049 0.4628265 0.4628265 0.4947744 0.4947744 0.5516728 0.5516728 0.6455669 0.6455669 0.6644630 0.6644630 0.7376047 0.7376047 0.9103712 0.9103712 0.9592884 0.9592884 1.0576197 1.0576197 1.0896423 1.0896423 1.1658306 1.1658306 1.4185483 1.4185483 1.5077076 1.5077076 1.5457424 1.5457424 1.6274837 1.6274837 1.6653991 1.6653991 1.8162254 1.8162254 1.9067552 1.9067552 1.9531785 1.9531785 1.9678072 1.9678072 1.9866313 1.9866313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42005 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045660 -6.5045660 -6.5044893 -6.5044893 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118279 -1.5118279 -1.5106800 -1.5106800 -1.5075272 -1.5075272 -1.5051434 -1.5051434 -1.5043715 -1.5043715 -1.5018732 -1.5018732 -1.5010965 -1.5010965 -1.4992522 -1.4992522 -1.4985853 -1.4985853 -1.4966165 -1.4966165 -0.0667171 -0.0667171 0.0334977 0.0334977 0.2166315 0.2166315 0.3646472 0.3646472 0.4056444 0.4056444 0.4334717 0.4334717 0.4628204 0.4628204 0.4947529 0.4947529 0.5518275 0.5518275 0.6455456 0.6455456 0.6643688 0.6643688 0.7375836 0.7375836 0.9107362 0.9107362 0.9590753 0.9590753 1.0582463 1.0582463 1.0892142 1.0892142 1.1650640 1.1650640 1.4185427 1.4185427 1.5079423 1.5079423 1.5454577 1.5454577 1.6277891 1.6277891 1.6659102 1.6659102 1.8161632 1.8161632 1.9071183 1.9071183 1.9535522 1.9535522 1.9680127 1.9680127 1.9869741 1.9869741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42117 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119903 -6.5119903 -6.5116527 -6.5116527 -6.5045661 -6.5045661 -6.5044892 -6.5044892 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118274 -1.5118274 -1.5106808 -1.5106808 -1.5075271 -1.5075271 -1.5051442 -1.5051442 -1.5043713 -1.5043713 -1.5018724 -1.5018724 -1.5010965 -1.5010965 -1.4992522 -1.4992522 -1.4985854 -1.4985854 -1.4966166 -1.4966166 -0.0666780 -0.0666780 0.0334344 0.0334344 0.2166036 0.2166036 0.3647198 0.3647198 0.4056441 0.4056441 0.4334387 0.4334387 0.4628143 0.4628143 0.4947315 0.4947315 0.5519808 0.5519808 0.6455245 0.6455245 0.6642756 0.6642756 0.7375628 0.7375628 0.9110976 0.9110976 0.9588656 0.9588656 1.0588701 1.0588701 1.0887943 1.0887943 1.1642977 1.1642977 1.4185372 1.4185372 1.5081771 1.5081771 1.5451733 1.5451733 1.6280834 1.6280834 1.6664284 1.6664284 1.8160913 1.8160913 1.9074762 1.9074762 1.9539197 1.9539197 1.9682164 1.9682164 1.9873316 1.9873316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42230 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045661 -6.5045661 -6.5044892 -6.5044892 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118270 -1.5118270 -1.5106816 -1.5106816 -1.5075270 -1.5075270 -1.5051449 -1.5051449 -1.5043710 -1.5043710 -1.5018716 -1.5018716 -1.5010965 -1.5010965 -1.4992521 -1.4992521 -1.4985855 -1.4985855 -1.4966167 -1.4966167 -0.0666392 -0.0666392 0.0333720 0.0333720 0.2165761 0.2165761 0.3647915 0.3647915 0.4056439 0.4056439 0.4334060 0.4334060 0.4628082 0.4628082 0.4947103 0.4947103 0.5521327 0.5521327 0.6455034 0.6455034 0.6641835 0.6641835 0.7375422 0.7375422 0.9114553 0.9114553 0.9586595 0.9586595 1.0594905 1.0594905 1.0883832 1.0883832 1.1635318 1.1635318 1.4185317 1.4185317 1.5084120 1.5084120 1.5448893 1.5448893 1.6283669 1.6283669 1.6669533 1.6669533 1.8160100 1.8160100 1.9078288 1.9078288 1.9542808 1.9542808 1.9684185 1.9684185 1.9877031 1.9877031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42342 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045661 -6.5045661 -6.5044892 -6.5044892 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118266 -1.5118266 -1.5106824 -1.5106824 -1.5075269 -1.5075269 -1.5051456 -1.5051456 -1.5043708 -1.5043708 -1.5018707 -1.5018707 -1.5010965 -1.5010965 -1.4992521 -1.4992521 -1.4985855 -1.4985855 -1.4966168 -1.4966168 -0.0666010 -0.0666010 0.0333103 0.0333103 0.2165491 0.2165491 0.3648621 0.3648621 0.4056438 0.4056438 0.4333737 0.4333737 0.4628021 0.4628021 0.4946892 0.4946892 0.5522833 0.5522833 0.6454825 0.6454825 0.6640924 0.6640924 0.7375220 0.7375220 0.9118092 0.9118092 0.9584568 0.9584568 1.0601073 1.0601073 1.0879814 1.0879814 1.1627662 1.1627662 1.4185263 1.4185263 1.5086471 1.5086471 1.5446055 1.5446055 1.6286396 1.6286396 1.6674845 1.6674845 1.8159193 1.8159193 1.9081763 1.9081763 1.9546357 1.9546357 1.9686193 1.9686193 1.9880879 1.9880879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42455 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045662 -6.5045662 -6.5044892 -6.5044892 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118261 -1.5118261 -1.5106832 -1.5106832 -1.5075268 -1.5075268 -1.5051463 -1.5051463 -1.5043705 -1.5043705 -1.5018699 -1.5018699 -1.5010965 -1.5010965 -1.4992520 -1.4992520 -1.4985856 -1.4985856 -1.4966169 -1.4966169 -0.0665632 -0.0665632 0.0332494 0.0332494 0.2165224 0.2165224 0.3649318 0.3649318 0.4056439 0.4056439 0.4333416 0.4333416 0.4627961 0.4627961 0.4946683 0.4946683 0.5524324 0.5524324 0.6454617 0.6454617 0.6640025 0.6640025 0.7375020 0.7375020 0.9121593 0.9121593 0.9582578 0.9582578 1.0607197 1.0607197 1.0875894 1.0875894 1.1620011 1.1620011 1.4185210 1.4185210 1.5088823 1.5088823 1.5443221 1.5443221 1.6289021 1.6289021 1.6680215 1.6680215 1.8158195 1.8158195 1.9085184 1.9085184 1.9549844 1.9549844 1.9688192 1.9688192 1.9884854 1.9884854 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42568 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045662 -6.5045662 -6.5044891 -6.5044891 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118257 -1.5118257 -1.5106840 -1.5106840 -1.5075267 -1.5075267 -1.5051470 -1.5051470 -1.5043703 -1.5043703 -1.5018692 -1.5018692 -1.5010964 -1.5010964 -1.4992520 -1.4992520 -1.4985857 -1.4985857 -1.4966170 -1.4966170 -0.0665259 -0.0665259 0.0331893 0.0331893 0.2164961 0.2164961 0.3650004 0.3650004 0.4056441 0.4056441 0.4333099 0.4333099 0.4627900 0.4627900 0.4946476 0.4946476 0.5525801 0.5525801 0.6454410 0.6454410 0.6639136 0.6639136 0.7374823 0.7374823 0.9125054 0.9125054 0.9580622 0.9580622 1.0613272 1.0613272 1.0872079 1.0872079 1.1612362 1.1612362 1.4185157 1.4185157 1.5091177 1.5091177 1.5440391 1.5440391 1.6291545 1.6291545 1.6685639 1.6685639 1.8157108 1.8157108 1.9088554 1.9088554 1.9553271 1.9553271 1.9690184 1.9690184 1.9888948 1.9888948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42680 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045662 -6.5045662 -6.5044891 -6.5044891 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118253 -1.5118253 -1.5106847 -1.5106847 -1.5075266 -1.5075266 -1.5051477 -1.5051477 -1.5043700 -1.5043700 -1.5018684 -1.5018684 -1.5010964 -1.5010964 -1.4992519 -1.4992519 -1.4985858 -1.4985858 -1.4966171 -1.4966171 -0.0664891 -0.0664891 0.0331299 0.0331299 0.2164703 0.2164703 0.3650681 0.3650681 0.4056444 0.4056444 0.4332785 0.4332785 0.4627840 0.4627840 0.4946270 0.4946270 0.5527264 0.5527264 0.6454205 0.6454205 0.6638258 0.6638258 0.7374629 0.7374629 0.9128476 0.9128476 0.9578703 0.9578703 1.0619292 1.0619292 1.0868377 1.0868377 1.1604718 1.1604718 1.4185105 1.4185105 1.5093532 1.5093532 1.5437564 1.5437564 1.6293972 1.6293972 1.6691112 1.6691112 1.8155934 1.8155934 1.9091872 1.9091872 1.9556639 1.9556639 1.9692171 1.9692171 1.9893155 1.9893155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42793 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045663 -6.5045663 -6.5044891 -6.5044891 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118248 -1.5118248 -1.5106855 -1.5106855 -1.5075265 -1.5075265 -1.5051483 -1.5051483 -1.5043698 -1.5043698 -1.5018676 -1.5018676 -1.5010964 -1.5010964 -1.4992519 -1.4992519 -1.4985859 -1.4985859 -1.4966172 -1.4966172 -0.0664528 -0.0664528 0.0330714 0.0330714 0.2164449 0.2164449 0.3651347 0.3651347 0.4056448 0.4056448 0.4332474 0.4332474 0.4627780 0.4627780 0.4946066 0.4946066 0.5528711 0.5528711 0.6454001 0.6454001 0.6637391 0.6637391 0.7374438 0.7374438 0.9131857 0.9131857 0.9576819 0.9576819 1.0625249 1.0625249 1.0864795 1.0864795 1.1597078 1.1597078 1.4185054 1.4185054 1.5095889 1.5095889 1.5434740 1.5434740 1.6296305 1.6296305 1.6696630 1.6696630 1.8154675 1.8154675 1.9095138 1.9095138 1.9559948 1.9559948 1.9694154 1.9694154 1.9897468 1.9897468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42905 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045663 -6.5045663 -6.5044890 -6.5044890 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118244 -1.5118244 -1.5106862 -1.5106862 -1.5075264 -1.5075264 -1.5051490 -1.5051490 -1.5043696 -1.5043696 -1.5018668 -1.5018668 -1.5010963 -1.5010963 -1.4992518 -1.4992518 -1.4985860 -1.4985860 -1.4966173 -1.4966173 -0.0664169 -0.0664169 0.0330137 0.0330137 0.2164199 0.2164199 0.3652003 0.3652003 0.4056454 0.4056454 0.4332166 0.4332166 0.4627721 0.4627721 0.4945864 0.4945864 0.5530143 0.5530143 0.6453798 0.6453798 0.6636535 0.6636535 0.7374249 0.7374249 0.9135198 0.9135198 0.9574971 0.9574971 1.0631133 1.0631133 1.0861342 1.0861342 1.1589441 1.1589441 1.4185003 1.4185003 1.5098247 1.5098247 1.5431921 1.5431921 1.6298546 1.6298546 1.6702188 1.6702188 1.8153335 1.8153335 1.9098351 1.9098351 1.9563199 1.9563199 1.9696135 1.9696135 1.9901883 1.9901883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43018 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142067 -6.5142067 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045663 -6.5045663 -6.5044890 -6.5044890 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118240 -1.5118240 -1.5106869 -1.5106869 -1.5075263 -1.5075263 -1.5051496 -1.5051496 -1.5043693 -1.5043693 -1.5018661 -1.5018661 -1.5010963 -1.5010963 -1.4992518 -1.4992518 -1.4985860 -1.4985860 -1.4966174 -1.4966174 -0.0663815 -0.0663815 0.0329568 0.0329568 0.2163953 0.2163953 0.3652649 0.3652649 0.4056461 0.4056461 0.4331862 0.4331862 0.4627662 0.4627662 0.4945663 0.4945663 0.5531559 0.5531559 0.6453597 0.6453597 0.6635691 0.6635691 0.7374064 0.7374064 0.9138497 0.9138497 0.9573159 0.9573159 1.0636936 1.0636936 1.0858030 1.0858030 1.1581809 1.1581809 1.4184953 1.4184953 1.5100607 1.5100607 1.5429105 1.5429105 1.6300699 1.6300699 1.6707782 1.6707782 1.8151914 1.8151914 1.9101513 1.9101513 1.9566395 1.9566395 1.9698115 1.9698115 1.9906392 1.9906392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43131 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045663 -6.5045663 -6.5044890 -6.5044890 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118236 -1.5118236 -1.5106877 -1.5106877 -1.5075262 -1.5075262 -1.5051503 -1.5051503 -1.5043691 -1.5043691 -1.5018653 -1.5018653 -1.5010963 -1.5010963 -1.4992517 -1.4992517 -1.4985861 -1.4985861 -1.4966174 -1.4966174 -0.0663467 -0.0663467 0.0329007 0.0329007 0.2163711 0.2163711 0.3653285 0.3653285 0.4056468 0.4056468 0.4331561 0.4331561 0.4627603 0.4627603 0.4945465 0.4945465 0.5532959 0.5532959 0.6453398 0.6453398 0.6634857 0.6634857 0.7373881 0.7373881 0.9141753 0.9141753 0.9571383 0.9571383 1.0642646 1.0642646 1.0854869 1.0854869 1.1574181 1.1574181 1.4184903 1.4184903 1.5102968 1.5102968 1.5426293 1.5426293 1.6302766 1.6302766 1.6713406 1.6713406 1.8150417 1.8150417 1.9104623 1.9104623 1.9569536 1.9569536 1.9700094 1.9700094 1.9910989 1.9910989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43243 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045664 -6.5045664 -6.5044890 -6.5044890 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118232 -1.5118232 -1.5106883 -1.5106883 -1.5075261 -1.5075261 -1.5051509 -1.5051509 -1.5043688 -1.5043688 -1.5018645 -1.5018645 -1.5010962 -1.5010962 -1.4992517 -1.4992517 -1.4985862 -1.4985862 -1.4966175 -1.4966175 -0.0663123 -0.0663123 0.0328455 0.0328455 0.2163473 0.2163473 0.3653911 0.3653911 0.4056477 0.4056477 0.4331264 0.4331264 0.4627544 0.4627544 0.4945269 0.4945269 0.5534344 0.5534344 0.6453200 0.6453200 0.6634036 0.6634036 0.7373701 0.7373701 0.9144967 0.9144967 0.9569644 0.9569644 1.0648249 1.0648249 1.0851874 1.0851874 1.1566558 1.1566558 1.4184855 1.4184855 1.5105331 1.5105331 1.5423485 1.5423485 1.6304751 1.6304751 1.6719057 1.6719057 1.8148845 1.8148845 1.9107681 1.9107681 1.9572623 1.9572623 1.9702073 1.9702073 1.9915670 1.9915670 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43356 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045664 -6.5045664 -6.5044889 -6.5044889 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118228 -1.5118228 -1.5106890 -1.5106890 -1.5075260 -1.5075260 -1.5051515 -1.5051515 -1.5043686 -1.5043686 -1.5018638 -1.5018638 -1.5010962 -1.5010962 -1.4992516 -1.4992516 -1.4985862 -1.4985862 -1.4966176 -1.4966176 -0.0662784 -0.0662784 0.0327910 0.0327910 0.2163239 0.2163239 0.3654526 0.3654526 0.4056487 0.4056487 0.4330970 0.4330970 0.4627486 0.4627486 0.4945075 0.4945075 0.5535711 0.5535711 0.6453004 0.6453004 0.6633226 0.6633226 0.7373524 0.7373524 0.9148136 0.9148136 0.9567940 0.9567940 1.0653733 1.0653733 1.0849058 1.0849058 1.1558938 1.1558938 1.4184807 1.4184807 1.5107696 1.5107696 1.5420681 1.5420681 1.6306656 1.6306656 1.6724729 1.6724729 1.8147201 1.8147201 1.9110687 1.9110687 1.9575658 1.9575658 1.9704053 1.9704053 1.9920428 1.9920428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43468 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045664 -6.5045664 -6.5044889 -6.5044889 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118225 -1.5118225 -1.5106897 -1.5106897 -1.5075259 -1.5075259 -1.5051521 -1.5051521 -1.5043684 -1.5043684 -1.5018631 -1.5018631 -1.5010961 -1.5010961 -1.4992516 -1.4992516 -1.4985863 -1.4985863 -1.4966177 -1.4966177 -0.0662450 -0.0662450 0.0327374 0.0327374 0.2163010 0.2163010 0.3655132 0.3655132 0.4056498 0.4056498 0.4330680 0.4330680 0.4627428 0.4627428 0.4944883 0.4944883 0.5537062 0.5537062 0.6452810 0.6452810 0.6632427 0.6632427 0.7373349 0.7373349 0.9151262 0.9151262 0.9566273 0.9566273 1.0659080 1.0659080 1.0846440 1.0846440 1.1551324 1.1551324 1.4184759 1.4184759 1.5110062 1.5110062 1.5417881 1.5417881 1.6308485 1.6308485 1.6730417 1.6730417 1.8145488 1.8145488 1.9113642 1.9113642 1.9578642 1.9578642 1.9706033 1.9706033 1.9925259 1.9925259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43581 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045664 -6.5045664 -6.5044889 -6.5044889 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118221 -1.5118221 -1.5106904 -1.5106904 -1.5075259 -1.5075259 -1.5051527 -1.5051527 -1.5043681 -1.5043681 -1.5018624 -1.5018624 -1.5010961 -1.5010961 -1.4992515 -1.4992515 -1.4985864 -1.4985864 -1.4966178 -1.4966178 -0.0662121 -0.0662121 0.0326846 0.0326846 0.2162784 0.2162784 0.3655727 0.3655727 0.4056509 0.4056509 0.4330394 0.4330394 0.4627371 0.4627371 0.4944693 0.4944693 0.5538395 0.5538395 0.6452617 0.6452617 0.6631640 0.6631640 0.7373178 0.7373178 0.9154343 0.9154343 0.9564643 0.9564643 1.0664272 1.0664272 1.0844037 1.0844037 1.1543713 1.1543713 1.4184713 1.4184713 1.5112430 1.5112430 1.5415085 1.5415085 1.6310239 1.6310239 1.6736119 1.6736119 1.8143709 1.8143709 1.9116545 1.9116545 1.9581576 1.9581576 1.9708012 1.9708012 1.9930156 1.9930156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43694 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045665 -6.5045665 -6.5044889 -6.5044889 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118217 -1.5118217 -1.5106910 -1.5106910 -1.5075258 -1.5075258 -1.5051533 -1.5051533 -1.5043679 -1.5043679 -1.5018616 -1.5018616 -1.5010960 -1.5010960 -1.4992515 -1.4992515 -1.4985864 -1.4985864 -1.4966178 -1.4966178 -0.0661798 -0.0661798 0.0326327 0.0326327 0.2162563 0.2162563 0.3656312 0.3656312 0.4056522 0.4056522 0.4330111 0.4330111 0.4627314 0.4627314 0.4944505 0.4944505 0.5539712 0.5539712 0.6452427 0.6452427 0.6630866 0.6630866 0.7373010 0.7373010 0.9157379 0.9157379 0.9563049 0.9563049 1.0669289 1.0669289 1.0841870 1.0841870 1.1536108 1.1536108 1.4184667 1.4184667 1.5114799 1.5114799 1.5412294 1.5412294 1.6311922 1.6311922 1.6741827 1.6741827 1.8141866 1.8141866 1.9119397 1.9119397 1.9584461 1.9584461 1.9709990 1.9709990 1.9935116 1.9935116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43806 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045665 -6.5045665 -6.5044888 -6.5044888 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118213 -1.5118213 -1.5106916 -1.5106916 -1.5075257 -1.5075257 -1.5051539 -1.5051539 -1.5043676 -1.5043676 -1.5018609 -1.5018609 -1.5010960 -1.5010960 -1.4992514 -1.4992514 -1.4985865 -1.4985865 -1.4966179 -1.4966179 -0.0661479 -0.0661479 0.0325815 0.0325815 0.2162345 0.2162345 0.3656887 0.3656887 0.4056535 0.4056535 0.4329832 0.4329832 0.4627258 0.4627258 0.4944320 0.4944320 0.5541010 0.5541010 0.6452238 0.6452238 0.6630103 0.6630103 0.7372844 0.7372844 0.9160369 0.9160369 0.9561491 0.9561491 1.0674109 1.0674109 1.0839963 1.0839963 1.1528507 1.1528507 1.4184622 1.4184622 1.5117171 1.5117171 1.5409507 1.5409507 1.6313536 1.6313536 1.6747539 1.6747539 1.8139963 1.8139963 1.9122197 1.9122197 1.9587300 1.9587300 1.9711967 1.9711967 1.9940133 1.9940133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.43919 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045665 -6.5045665 -6.5044888 -6.5044888 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118210 -1.5118210 -1.5106922 -1.5106922 -1.5075256 -1.5075256 -1.5051545 -1.5051545 -1.5043674 -1.5043674 -1.5018602 -1.5018602 -1.5010959 -1.5010959 -1.4992514 -1.4992514 -1.4985866 -1.4985866 -1.4966180 -1.4966180 -0.0661166 -0.0661166 0.0325313 0.0325313 0.2162132 0.2162132 0.3657452 0.3657452 0.4056549 0.4056549 0.4329557 0.4329557 0.4627202 0.4627202 0.4944138 0.4944138 0.5542291 0.5542291 0.6452051 0.6452051 0.6629352 0.6629352 0.7372681 0.7372681 0.9163312 0.9163312 0.9559969 0.9559969 1.0678708 1.0678708 1.0838340 1.0838340 1.1520911 1.1520911 1.4184577 1.4184577 1.5119543 1.5119543 1.5406725 1.5406725 1.6315084 1.6315084 1.6753249 1.6753249 1.8138003 1.8138003 1.9124947 1.9124947 1.9590092 1.9590092 1.9713941 1.9713941 1.9945202 1.9945202 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44032 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045665 -6.5045665 -6.5044888 -6.5044888 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118206 -1.5118206 -1.5106928 -1.5106928 -1.5075255 -1.5075255 -1.5051550 -1.5051550 -1.5043672 -1.5043672 -1.5018595 -1.5018595 -1.5010959 -1.5010959 -1.4992513 -1.4992513 -1.4985866 -1.4985866 -1.4966180 -1.4966180 -0.0660858 -0.0660858 0.0324818 0.0324818 0.2161923 0.2161923 0.3658007 0.3658007 0.4056564 0.4056564 0.4329286 0.4329286 0.4627147 0.4627147 0.4943957 0.4943957 0.5543553 0.5543553 0.6451866 0.6451866 0.6628613 0.6628613 0.7372521 0.7372521 0.9166207 0.9166207 0.9558484 0.9558484 1.0683059 1.0683059 1.0837027 1.0837027 1.1513321 1.1513321 1.4184534 1.4184534 1.5121918 1.5121918 1.5403948 1.5403948 1.6316569 1.6316569 1.6758953 1.6758953 1.8135988 1.8135988 1.9127644 1.9127644 1.9592839 1.9592839 1.9715911 1.9715911 1.9950320 1.9950320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44144 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116527 -6.5116527 -6.5045665 -6.5045665 -6.5044888 -6.5044888 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118203 -1.5118203 -1.5106934 -1.5106934 -1.5075254 -1.5075254 -1.5051556 -1.5051556 -1.5043669 -1.5043669 -1.5018589 -1.5018589 -1.5010958 -1.5010958 -1.4992513 -1.4992513 -1.4985867 -1.4985867 -1.4966181 -1.4966181 -0.0660555 -0.0660555 0.0324333 0.0324333 0.2161717 0.2161717 0.3658551 0.3658551 0.4056579 0.4056579 0.4329018 0.4329018 0.4627092 0.4627092 0.4943779 0.4943779 0.5544797 0.5544797 0.6451683 0.6451683 0.6627887 0.6627887 0.7372364 0.7372364 0.9169056 0.9169056 0.9557036 0.9557036 1.0687137 1.0687137 1.0836051 1.0836051 1.1505735 1.1505735 1.4184491 1.4184491 1.5124294 1.5124294 1.5401175 1.5401175 1.6317993 1.6317993 1.6764647 1.6764647 1.8133922 1.8133922 1.9130291 1.9130291 1.9595541 1.9595541 1.9717876 1.9717876 1.9955481 1.9955481 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44257 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116528 -6.5116528 -6.5045666 -6.5045666 -6.5044887 -6.5044887 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118199 -1.5118199 -1.5106940 -1.5106940 -1.5075254 -1.5075254 -1.5051561 -1.5051561 -1.5043667 -1.5043667 -1.5018582 -1.5018582 -1.5010958 -1.5010958 -1.4992512 -1.4992512 -1.4985867 -1.4985867 -1.4966181 -1.4966181 -0.0660257 -0.0660257 0.0323856 0.0323856 0.2161516 0.2161516 0.3659085 0.3659085 0.4056595 0.4056595 0.4328755 0.4328755 0.4627038 0.4627038 0.4943604 0.4943604 0.5546022 0.5546022 0.6451502 0.6451502 0.6627173 0.6627173 0.7372210 0.7372210 0.9171855 0.9171855 0.9555623 0.9555623 1.0690915 1.0690915 1.0835440 1.0835440 1.1498155 1.1498155 1.4184449 1.4184449 1.5126671 1.5126671 1.5398407 1.5398407 1.6319357 1.6319357 1.6770326 1.6770326 1.8131809 1.8131809 1.9132887 1.9132887 1.9598201 1.9598201 1.9719835 1.9719835 1.9960681 1.9960681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44369 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119904 -6.5119904 -6.5116528 -6.5116528 -6.5045666 -6.5045666 -6.5044887 -6.5044887 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118196 -1.5118196 -1.5106946 -1.5106946 -1.5075253 -1.5075253 -1.5051566 -1.5051566 -1.5043665 -1.5043665 -1.5018575 -1.5018575 -1.5010957 -1.5010957 -1.4992512 -1.4992512 -1.4985868 -1.4985868 -1.4966182 -1.4966182 -0.0659964 -0.0659964 0.0323387 0.0323387 0.2161319 0.2161319 0.3659609 0.3659609 0.4056612 0.4056612 0.4328496 0.4328496 0.4626985 0.4626985 0.4943432 0.4943432 0.5547229 0.5547229 0.6451323 0.6451323 0.6626471 0.6626471 0.7372059 0.7372059 0.9174606 0.9174606 0.9554247 0.9554247 1.0694367 1.0694367 1.0835219 1.0835219 1.1490580 1.1490580 1.4184407 1.4184407 1.5129050 1.5129050 1.5395645 1.5395645 1.6320665 1.6320665 1.6775985 1.6775985 1.8129650 1.8129650 1.9135431 1.9135431 1.9600818 1.9600818 1.9721787 1.9721787 1.9965915 1.9965915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44482 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045666 -6.5045666 -6.5044887 -6.5044887 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118193 -1.5118193 -1.5106951 -1.5106951 -1.5075252 -1.5075252 -1.5051571 -1.5051571 -1.5043663 -1.5043663 -1.5018569 -1.5018569 -1.5010956 -1.5010956 -1.4992511 -1.4992511 -1.4985868 -1.4985868 -1.4966183 -1.4966183 -0.0659677 -0.0659677 0.0322927 0.0322927 0.2161126 0.2161126 0.3660122 0.3660122 0.4056629 0.4056629 0.4328241 0.4328241 0.4626932 0.4626932 0.4943262 0.4943262 0.5548415 0.5548415 0.6451147 0.6451147 0.6625782 0.6625782 0.7371911 0.7371911 0.9177308 0.9177308 0.9552906 0.9552906 1.0697471 1.0697471 1.0835412 1.0835412 1.1483011 1.1483011 1.4184366 1.4184366 1.5131430 1.5131430 1.5392887 1.5392887 1.6321919 1.6321919 1.6781621 1.6781621 1.8127451 1.8127451 1.9137925 1.9137925 1.9603393 1.9603393 1.9723728 1.9723728 1.9971180 1.9971180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44595 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045666 -6.5045666 -6.5044887 -6.5044887 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118190 -1.5118190 -1.5106956 -1.5106956 -1.5075251 -1.5075251 -1.5051576 -1.5051576 -1.5043660 -1.5043660 -1.5018562 -1.5018562 -1.5010956 -1.5010956 -1.4992511 -1.4992511 -1.4985869 -1.4985869 -1.4966183 -1.4966183 -0.0659395 -0.0659395 0.0322476 0.0322476 0.2160936 0.2160936 0.3660626 0.3660626 0.4056647 0.4056647 0.4327990 0.4327990 0.4626880 0.4626880 0.4943094 0.4943094 0.5549583 0.5549583 0.6450973 0.6450973 0.6625105 0.6625105 0.7371765 0.7371765 0.9179960 0.9179960 0.9551602 0.9551602 1.0700209 1.0700209 1.0836038 1.0836038 1.1475447 1.1475447 1.4184326 1.4184326 1.5133811 1.5133811 1.5390135 1.5390135 1.6323121 1.6323121 1.6787229 1.6787229 1.8125213 1.8125213 1.9140367 1.9140367 1.9605928 1.9605928 1.9725660 1.9725660 1.9976471 1.9976471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44707 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045666 -6.5045666 -6.5044886 -6.5044886 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564189 -3.2564189 -1.5118186 -1.5118186 -1.5106962 -1.5106962 -1.5075251 -1.5075251 -1.5051581 -1.5051581 -1.5043658 -1.5043658 -1.5018556 -1.5018556 -1.5010955 -1.5010955 -1.4992510 -1.4992510 -1.4985869 -1.4985869 -1.4966184 -1.4966184 -0.0659119 -0.0659119 0.0322033 0.0322033 0.2160751 0.2160751 0.3661119 0.3661119 0.4056665 0.4056665 0.4327743 0.4327743 0.4626829 0.4626829 0.4942930 0.4942930 0.5550730 0.5550730 0.6450801 0.6450801 0.6624441 0.6624441 0.7371623 0.7371623 0.9182562 0.9182562 0.9550333 0.9550333 1.0702568 1.0702568 1.0837108 1.0837108 1.1467890 1.1467890 1.4184287 1.4184287 1.5136194 1.5136194 1.5387388 1.5387388 1.6324272 1.6324272 1.6792804 1.6792804 1.8122942 1.8122942 1.9142759 1.9142759 1.9608422 1.9608422 1.9727579 1.9727579 1.9981784 1.9981784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44820 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142066 -6.5142066 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045667 -6.5045667 -6.5044886 -6.5044886 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118183 -1.5118183 -1.5106967 -1.5106967 -1.5075250 -1.5075250 -1.5051586 -1.5051586 -1.5043656 -1.5043656 -1.5018549 -1.5018549 -1.5010954 -1.5010954 -1.4992510 -1.4992510 -1.4985869 -1.4985869 -1.4966184 -1.4966184 -0.0658848 -0.0658848 0.0321600 0.0321600 0.2160570 0.2160570 0.3661601 0.3661601 0.4056683 0.4056683 0.4327501 0.4327501 0.4626778 0.4626778 0.4942768 0.4942768 0.5551858 0.5551858 0.6450631 0.6450631 0.6623790 0.6623790 0.7371483 0.7371483 0.9185112 0.9185112 0.9549100 0.9549100 1.0704542 1.0704542 1.0838631 1.0838631 1.1460338 1.1460338 1.4184249 1.4184249 1.5138578 1.5138578 1.5384647 1.5384647 1.6325376 1.6325376 1.6798343 1.6798343 1.8120639 1.8120639 1.9145100 1.9145100 1.9610876 1.9610876 1.9729484 1.9729484 1.9987115 1.9987115 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44932 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045667 -6.5045667 -6.5044886 -6.5044886 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118180 -1.5118180 -1.5106972 -1.5106972 -1.5075249 -1.5075249 -1.5051591 -1.5051591 -1.5043653 -1.5043653 -1.5018543 -1.5018543 -1.5010954 -1.5010954 -1.4992509 -1.4992509 -1.4985870 -1.4985870 -1.4966185 -1.4966185 -0.0658582 -0.0658582 0.0321175 0.0321175 0.2160393 0.2160393 0.3662074 0.3662074 0.4056702 0.4056702 0.4327262 0.4327262 0.4626728 0.4626728 0.4942609 0.4942609 0.5552965 0.5552965 0.6450465 0.6450465 0.6623151 0.6623151 0.7371347 0.7371347 0.9187612 0.9187612 0.9547902 0.9547902 1.0706134 1.0706134 1.0840603 1.0840603 1.1452792 1.1452792 1.4184211 1.4184211 1.5140963 1.5140963 1.5381912 1.5381912 1.6326433 1.6326433 1.6803841 1.6803841 1.8118308 1.8118308 1.9147390 1.9147390 1.9613291 1.9613291 1.9731373 1.9731373 1.9992460 1.9992460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45045 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045667 -6.5045667 -6.5044886 -6.5044886 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118177 -1.5118177 -1.5106976 -1.5106976 -1.5075249 -1.5075249 -1.5051596 -1.5051596 -1.5043651 -1.5043651 -1.5018537 -1.5018537 -1.5010953 -1.5010953 -1.4992508 -1.4992508 -1.4985870 -1.4985870 -1.4966185 -1.4966185 -0.0658322 -0.0658322 0.0320758 0.0320758 0.2160220 0.2160220 0.3662536 0.3662536 0.4056721 0.4056721 0.4327029 0.4327029 0.4626679 0.4626679 0.4942453 0.4942453 0.5554052 0.5554052 0.6450300 0.6450300 0.6622526 0.6622526 0.7371213 0.7371213 0.9190059 0.9190059 0.9546739 0.9546739 1.0707355 1.0707355 1.0843015 1.0843015 1.1445253 1.1445253 1.4184174 1.4184174 1.5143348 1.5143348 1.5379183 1.5379183 1.6327445 1.6327445 1.6809294 1.6809294 1.8115954 1.8115954 1.9149630 1.9149630 1.9615666 1.9615666 1.9733246 1.9733246 1.9997814 1.9997814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45158 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045667 -6.5045667 -6.5044885 -6.5044885 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118174 -1.5118174 -1.5106981 -1.5106981 -1.5075248 -1.5075248 -1.5051600 -1.5051600 -1.5043649 -1.5043649 -1.5018531 -1.5018531 -1.5010952 -1.5010952 -1.4992508 -1.4992508 -1.4985870 -1.4985870 -1.4966186 -1.4966186 -0.0658067 -0.0658067 0.0320351 0.0320351 0.2160050 0.2160050 0.3662988 0.3662988 0.4056741 0.4056741 0.4326799 0.4326799 0.4626631 0.4626631 0.4942300 0.4942300 0.5555118 0.5555118 0.6450138 0.6450138 0.6621913 0.6621913 0.7371083 0.7371083 0.9192455 0.9192455 0.9545612 0.9545612 1.0708220 1.0708220 1.0845850 1.0845850 1.1437720 1.1437720 1.4184138 1.4184138 1.5145735 1.5145735 1.5376460 1.5376460 1.6328415 1.6328415 1.6814699 1.6814699 1.8113579 1.8113579 1.9151819 1.9151819 1.9618002 1.9618002 1.9735099 1.9735099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45270 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045667 -6.5045667 -6.5044885 -6.5044885 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118172 -1.5118172 -1.5106985 -1.5106985 -1.5075247 -1.5075247 -1.5051604 -1.5051604 -1.5043647 -1.5043647 -1.5018525 -1.5018525 -1.5010951 -1.5010951 -1.4992507 -1.4992507 -1.4985871 -1.4985871 -1.4966186 -1.4966186 -0.0657818 -0.0657818 0.0319953 0.0319953 0.2159885 0.2159885 0.3663429 0.3663429 0.4056761 0.4056761 0.4326575 0.4326575 0.4626583 0.4626583 0.4942150 0.4942150 0.5556163 0.5556163 0.6449979 0.6449979 0.6621314 0.6621314 0.7370955 0.7370955 0.9194798 0.9194798 0.9544519 0.9544519 1.0708753 1.0708753 1.0849087 1.0849087 1.1430194 1.1430194 1.4184103 1.4184103 1.5148122 1.5148122 1.5373743 1.5373743 1.6329343 1.6329343 1.6820050 1.6820050 1.8111187 1.8111187 1.9153958 1.9153958 1.9620299 1.9620299 1.9736933 1.9736933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45383 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045668 -6.5045668 -6.5044885 -6.5044885 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118169 -1.5118169 -1.5106990 -1.5106990 -1.5075247 -1.5075247 -1.5051609 -1.5051609 -1.5043644 -1.5043644 -1.5018519 -1.5018519 -1.5010950 -1.5010950 -1.4992507 -1.4992507 -1.4985871 -1.4985871 -1.4966186 -1.4966186 -0.0657574 -0.0657574 0.0319563 0.0319563 0.2159724 0.2159724 0.3663861 0.3663861 0.4056781 0.4056781 0.4326354 0.4326354 0.4626537 0.4626537 0.4942003 0.4942003 0.5557187 0.5557187 0.6449822 0.6449822 0.6620727 0.6620727 0.7370830 0.7370830 0.9197088 0.9197088 0.9543461 0.9543461 1.0708982 1.0708982 1.0852698 1.0852698 1.1422675 1.1422675 1.4184068 1.4184068 1.5150510 1.5150510 1.5371033 1.5371033 1.6330232 1.6330232 1.6825344 1.6825344 1.8108782 1.8108782 1.9156046 1.9156046 1.9622557 1.9622557 1.9738744 1.9738744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45495 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045668 -6.5045668 -6.5044885 -6.5044885 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118166 -1.5118166 -1.5106994 -1.5106994 -1.5075246 -1.5075246 -1.5051613 -1.5051613 -1.5043642 -1.5043642 -1.5018513 -1.5018513 -1.5010950 -1.5010950 -1.4992506 -1.4992506 -1.4985871 -1.4985871 -1.4966187 -1.4966187 -0.0657335 -0.0657335 0.0319182 0.0319182 0.2159566 0.2159566 0.3664281 0.3664281 0.4056801 0.4056801 0.4326138 0.4326138 0.4626491 0.4626491 0.4941859 0.4941859 0.5558189 0.5558189 0.6449669 0.6449669 0.6620154 0.6620154 0.7370708 0.7370708 0.9199325 0.9199325 0.9542436 0.9542436 1.0708936 1.0708936 1.0856654 1.0856654 1.1415163 1.1415163 1.4184034 1.4184034 1.5152898 1.5152898 1.5368329 1.5368329 1.6331082 1.6331082 1.6830576 1.6830576 1.8106368 1.8106368 1.9158083 1.9158083 1.9624775 1.9624775 1.9740532 1.9740532 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45608 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045668 -6.5045668 -6.5044885 -6.5044885 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118164 -1.5118164 -1.5106998 -1.5106998 -1.5075245 -1.5075245 -1.5051617 -1.5051617 -1.5043640 -1.5043640 -1.5018507 -1.5018507 -1.5010949 -1.5010949 -1.4992506 -1.4992506 -1.4985872 -1.4985872 -1.4966187 -1.4966187 -0.0657103 -0.0657103 0.0318811 0.0318811 0.2159413 0.2159413 0.3664692 0.3664692 0.4056821 0.4056821 0.4325927 0.4325927 0.4626446 0.4626446 0.4941718 0.4941718 0.5559170 0.5559170 0.6449518 0.6449518 0.6619594 0.6619594 0.7370589 0.7370589 0.9201508 0.9201508 0.9541446 0.9541446 1.0708646 1.0708646 1.0860926 1.0860926 1.1407659 1.1407659 1.4184001 1.4184001 1.5155286 1.5155286 1.5365633 1.5365633 1.6331897 1.6331897 1.6835744 1.6835744 1.8103948 1.8103948 1.9160070 1.9160070 1.9626953 1.9626953 1.9742295 1.9742295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45721 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142065 -6.5142065 -6.5119903 -6.5119903 -6.5116528 -6.5116528 -6.5045668 -6.5045668 -6.5044884 -6.5044884 -5.7618520 -5.7618520 -3.3049186 -3.3049186 -3.2771126 -3.2771126 -3.2564188 -3.2564188 -1.5118161 -1.5118161 -1.5107002 -1.5107002 -1.5075245 -1.5075245 -1.5051621 -1.5051621 -1.5043638 -1.5043638 -1.5018501 -1.5018501 -1.5010948 -1.5010948 -1.4992505 -1.4992505 -1.4985872 -1.4985872 -1.4966187 -1.4966187 -0.0656876 -0.0656876 0.0318448 0.0318448 0.2159264 0.2159264 0.3665092 0.3665092 0.4056841 0.4056841 0.4325721 0.4325721 0.4626402 0.4626402 0.4941580 0.4941580 0.5560129 0.5560129 0.6449370 0.6449370 0.6619047 0.6619047 0.7370473 0.7370473 0.9203638 0.9203638 0.9540489 0.9540489 1.0708142 1.0708142 1.0865482 1.0865482 1.1400162 1.1400162 1.4183969 1.4183969 1.5157674 1.5157674 1.5362944 1.5362944 1.6332675 1.6332675 1.6840843 1.6840843 1.8101526 1.8101526 1.9162007 1.9162007 1.9629092 1.9629092 1.9744031 1.9744031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45833 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119912 -6.5119912 -6.5116533 -6.5116533 -6.5045687 -6.5045687 -6.5044902 -6.5044902 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564196 -3.2564196 -1.5118514 -1.5118514 -1.5107179 -1.5107179 -1.5075373 -1.5075373 -1.5051934 -1.5051934 -1.5044268 -1.5044268 -1.5019012 -1.5019012 -1.5011010 -1.5011010 -1.4992546 -1.4992546 -1.4986091 -1.4986091 -1.4966245 -1.4966245 -0.0656664 -0.0656664 0.0318087 0.0318087 0.2159115 0.2159115 0.3665482 0.3665482 0.4056840 0.4056840 0.4325515 0.4325515 0.4626210 0.4626210 0.4941419 0.4941419 0.5561048 0.5561048 0.6449200 0.6449200 0.6618505 0.6618505 0.7370333 0.7370333 0.9205700 0.9205700 0.9539530 0.9539530 1.0707425 1.0707425 1.0870255 1.0870255 1.1392643 1.1392643 1.4183923 1.4183923 1.5159929 1.5159929 1.5360105 1.5360105 1.6333120 1.6333120 1.6845585 1.6845585 1.8098375 1.8098375 1.9163789 1.9163789 1.9631155 1.9631155 1.9745464 1.9745464 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45946 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119912 -6.5119912 -6.5116533 -6.5116533 -6.5045687 -6.5045687 -6.5044902 -6.5044902 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564196 -3.2564196 -1.5118512 -1.5118512 -1.5107184 -1.5107184 -1.5075373 -1.5075373 -1.5051937 -1.5051937 -1.5044268 -1.5044268 -1.5019008 -1.5019008 -1.5011009 -1.5011009 -1.4992546 -1.4992546 -1.4986091 -1.4986091 -1.4966245 -1.4966245 -0.0656448 -0.0656448 0.0317743 0.0317743 0.2158973 0.2158973 0.3665861 0.3665861 0.4056861 0.4056861 0.4325318 0.4325318 0.4626168 0.4626168 0.4941287 0.4941287 0.5561962 0.5561962 0.6449058 0.6449058 0.6617985 0.6617985 0.7370223 0.7370223 0.9207720 0.9207720 0.9538639 0.9538639 1.0706580 1.0706580 1.0875295 1.0875295 1.1385162 1.1385162 1.4183892 1.4183892 1.5162314 1.5162314 1.5357433 1.5357433 1.6333833 1.6333833 1.6850528 1.6850528 1.8095967 1.8095967 1.9165624 1.9165624 1.9633212 1.9633212 1.9747147 1.9747147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46059 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119912 -6.5119912 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044902 -6.5044902 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564196 -3.2564196 -1.5118510 -1.5118510 -1.5107189 -1.5107189 -1.5075372 -1.5075372 -1.5051941 -1.5051941 -1.5044267 -1.5044267 -1.5019004 -1.5019004 -1.5011008 -1.5011008 -1.4992545 -1.4992545 -1.4986090 -1.4986090 -1.4966246 -1.4966246 -0.0656237 -0.0656237 0.0317407 0.0317407 0.2158835 0.2158835 0.3666231 0.3666231 0.4056881 0.4056881 0.4325126 0.4325126 0.4626126 0.4626126 0.4941159 0.4941159 0.5562854 0.5562854 0.6448919 0.6448919 0.6617479 0.6617479 0.7370116 0.7370116 0.9209686 0.9209686 0.9537781 0.9537781 1.0705602 1.0705602 1.0880540 1.0880540 1.1377689 1.1377689 1.4183862 1.4183862 1.5164698 1.5164698 1.5354769 1.5354769 1.6334514 1.6334514 1.6855390 1.6855390 1.8093568 1.8093568 1.9167408 1.9167408 1.9635228 1.9635228 1.9748799 1.9748799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46171 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044902 -6.5044902 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564196 -3.2564196 -1.5118508 -1.5118508 -1.5107194 -1.5107194 -1.5075372 -1.5075372 -1.5051944 -1.5051944 -1.5044267 -1.5044267 -1.5019000 -1.5019000 -1.5011008 -1.5011008 -1.4992545 -1.4992545 -1.4986090 -1.4986090 -1.4966246 -1.4966246 -0.0656033 -0.0656033 0.0317081 0.0317081 0.2158702 0.2158702 0.3666589 0.3666589 0.4056901 0.4056901 0.4324939 0.4324939 0.4626086 0.4626086 0.4941034 0.4941034 0.5563724 0.5563724 0.6448782 0.6448782 0.6616986 0.6616986 0.7370012 0.7370012 0.9211597 0.9211597 0.9536955 0.9536955 1.0704516 1.0704516 1.0885966 1.0885966 1.1370226 1.1370226 1.4183833 1.4183833 1.5167081 1.5167081 1.5352114 1.5352114 1.6335166 1.6335166 1.6860167 1.6860167 1.8091182 1.8091182 1.9169142 1.9169142 1.9637201 1.9637201 1.9750419 1.9750419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46284 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564196 -3.2564196 -1.5118505 -1.5118505 -1.5107199 -1.5107199 -1.5075371 -1.5075371 -1.5051948 -1.5051948 -1.5044267 -1.5044267 -1.5018996 -1.5018996 -1.5011007 -1.5011007 -1.4992545 -1.4992545 -1.4986089 -1.4986089 -1.4966246 -1.4966246 -0.0655834 -0.0655834 0.0316764 0.0316764 0.2158572 0.2158572 0.3666938 0.3666938 0.4056921 0.4056921 0.4324757 0.4324757 0.4626046 0.4626046 0.4940912 0.4940912 0.5564570 0.5564570 0.6448650 0.6448650 0.6616507 0.6616507 0.7369911 0.7369911 0.9213453 0.9213453 0.9536160 0.9536160 1.0703342 1.0703342 1.0891553 1.0891553 1.1362771 1.1362771 1.4183805 1.4183805 1.5169463 1.5169463 1.5349468 1.5349468 1.6335788 1.6335788 1.6864856 1.6864856 1.8088813 1.8088813 1.9170826 1.9170826 1.9639132 1.9639132 1.9752006 1.9752006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46396 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5118503 -1.5118503 -1.5107203 -1.5107203 -1.5075371 -1.5075371 -1.5051951 -1.5051951 -1.5044266 -1.5044266 -1.5018992 -1.5018992 -1.5011006 -1.5011006 -1.4992544 -1.4992544 -1.4986088 -1.4986088 -1.4966247 -1.4966247 -0.0655641 -0.0655641 0.0316456 0.0316456 0.2158446 0.2158446 0.3667276 0.3667276 0.4056941 0.4056941 0.4324580 0.4324580 0.4626008 0.4626008 0.4940793 0.4940793 0.5565394 0.5565394 0.6448520 0.6448520 0.6616041 0.6616041 0.7369813 0.7369813 0.9215253 0.9215253 0.9535396 0.9535396 1.0702098 1.0702098 1.0897283 1.0897283 1.1355327 1.1355327 1.4183778 1.4183778 1.5171842 1.5171842 1.5346832 1.5346832 1.6336381 1.6336381 1.6869452 1.6869452 1.8086464 1.8086464 1.9172460 1.9172460 1.9641019 1.9641019 1.9753558 1.9753558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46509 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5118501 -1.5118501 -1.5107208 -1.5107208 -1.5075370 -1.5075370 -1.5051954 -1.5051954 -1.5044266 -1.5044266 -1.5018989 -1.5018989 -1.5011005 -1.5011005 -1.4992544 -1.4992544 -1.4986088 -1.4986088 -1.4966247 -1.4966247 -0.0655453 -0.0655453 0.0316157 0.0316157 0.2158324 0.2158324 0.3667604 0.3667604 0.4056961 0.4056961 0.4324407 0.4324407 0.4625970 0.4625970 0.4940678 0.4940678 0.5566194 0.5566194 0.6448393 0.6448393 0.6615590 0.6615590 0.7369718 0.7369718 0.9216998 0.9216998 0.9534664 0.9534664 1.0700800 1.0700800 1.0903140 1.0903140 1.1347892 1.1347892 1.4183751 1.4183751 1.5174218 1.5174218 1.5344206 1.5344206 1.6336948 1.6336948 1.6873953 1.6873953 1.8084140 1.8084140 1.9174043 1.9174043 1.9642862 1.9642862 1.9755075 1.9755075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46622 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5118499 -1.5118499 -1.5107212 -1.5107212 -1.5075370 -1.5075370 -1.5051957 -1.5051957 -1.5044266 -1.5044266 -1.5018985 -1.5018985 -1.5011004 -1.5011004 -1.4992543 -1.4992543 -1.4986087 -1.4986087 -1.4966247 -1.4966247 -0.0655272 -0.0655272 0.0315867 0.0315867 0.2158206 0.2158206 0.3667921 0.3667921 0.4056980 0.4056980 0.4324240 0.4324240 0.4625933 0.4625933 0.4940566 0.4940566 0.5566970 0.5566970 0.6448270 0.6448270 0.6615152 0.6615152 0.7369626 0.7369626 0.9218687 0.9218687 0.9533961 0.9533961 1.0699463 1.0699463 1.0909110 1.0909110 1.1340468 1.1340468 1.4183725 1.4183725 1.5176590 1.5176590 1.5341592 1.5341592 1.6337488 1.6337488 1.6878354 1.6878354 1.8081844 1.8081844 1.9175576 1.9175576 1.9644659 1.9644659 1.9756554 1.9756554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46734 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5118498 -1.5118498 -1.5107216 -1.5107216 -1.5075369 -1.5075369 -1.5051960 -1.5051960 -1.5044265 -1.5044265 -1.5018982 -1.5018982 -1.5011003 -1.5011003 -1.4992543 -1.4992543 -1.4986087 -1.4986087 -1.4966248 -1.4966248 -0.0655096 -0.0655096 0.0315587 0.0315587 0.2158092 0.2158092 0.3668228 0.3668228 0.4056999 0.4056999 0.4324078 0.4324078 0.4625898 0.4625898 0.4940458 0.4940458 0.5567723 0.5567723 0.6448151 0.6448151 0.6614728 0.6614728 0.7369537 0.7369537 0.9220321 0.9220321 0.9533288 0.9533288 1.0698099 1.0698099 1.0915180 1.0915180 1.1333056 1.1333056 1.4183700 1.4183700 1.5178959 1.5178959 1.5338988 1.5338988 1.6338003 1.6338003 1.6882652 1.6882652 1.8079579 1.8079579 1.9177059 1.9177059 1.9646410 1.9646410 1.9757995 1.9757995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46847 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771128 -3.2771128 -3.2564195 -3.2564195 -1.5118496 -1.5118496 -1.5107220 -1.5107220 -1.5075369 -1.5075369 -1.5051963 -1.5051963 -1.5044265 -1.5044265 -1.5018978 -1.5018978 -1.5011002 -1.5011002 -1.4992542 -1.4992542 -1.4986086 -1.4986086 -1.4966248 -1.4966248 -0.0654926 -0.0654926 0.0315316 0.0315316 0.2157982 0.2157982 0.3668525 0.3668525 0.4057018 0.4057018 0.4323921 0.4323921 0.4625864 0.4625864 0.4940353 0.4940353 0.5568452 0.5568452 0.6448035 0.6448035 0.6614318 0.6614318 0.7369451 0.7369451 0.9221899 0.9221899 0.9532645 0.9532645 1.0696720 1.0696720 1.0921339 1.0921339 1.1325655 1.1325655 1.4183676 1.4183676 1.5181323 1.5181323 1.5336398 1.5336398 1.6338494 1.6338494 1.6886844 1.6886844 1.8077350 1.8077350 1.9178492 1.9178492 1.9648115 1.9648115 1.9759397 1.9759397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46959 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118494 -1.5118494 -1.5107224 -1.5107224 -1.5075368 -1.5075368 -1.5051966 -1.5051966 -1.5044265 -1.5044265 -1.5018975 -1.5018975 -1.5011001 -1.5011001 -1.4992542 -1.4992542 -1.4986085 -1.4986085 -1.4966248 -1.4966248 -0.0654761 -0.0654761 0.0315054 0.0315054 0.2157876 0.2157876 0.3668811 0.3668811 0.4057037 0.4057037 0.4323769 0.4323769 0.4625830 0.4625830 0.4940252 0.4940252 0.5569157 0.5569157 0.6447922 0.6447922 0.6613922 0.6613922 0.7369367 0.7369367 0.9223420 0.9223420 0.9532030 0.9532030 1.0695335 1.0695335 1.0927577 1.0927577 1.1318266 1.1318266 1.4183653 1.4183653 1.5183681 1.5183681 1.5333820 1.5333820 1.6338961 1.6338961 1.6890925 1.6890925 1.8075160 1.8075160 1.9179874 1.9179874 1.9649771 1.9649771 1.9760759 1.9760759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47072 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045688 -6.5045688 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118492 -1.5118492 -1.5107227 -1.5107227 -1.5075368 -1.5075368 -1.5051969 -1.5051969 -1.5044264 -1.5044264 -1.5018972 -1.5018972 -1.5011000 -1.5011000 -1.4992542 -1.4992542 -1.4986084 -1.4986084 -1.4966249 -1.4966249 -0.0654603 -0.0654603 0.0314802 0.0314802 0.2157773 0.2157773 0.3669087 0.3669087 0.4057055 0.4057055 0.4323622 0.4323622 0.4625798 0.4625798 0.4940154 0.4940154 0.5569838 0.5569838 0.6447813 0.6447813 0.6613540 0.6613540 0.7369287 0.7369287 0.9224886 0.9224886 0.9531444 0.9531444 1.0693953 1.0693953 1.0933885 1.0933885 1.1310891 1.1310891 1.4183630 1.4183630 1.5186033 1.5186033 1.5331257 1.5331257 1.6339405 1.6339405 1.6894892 1.6894892 1.8073013 1.8073013 1.9181206 1.9181206 1.9651378 1.9651378 1.9762080 1.9762080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47185 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045689 -6.5045689 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118491 -1.5118491 -1.5107231 -1.5107231 -1.5075367 -1.5075367 -1.5051971 -1.5051971 -1.5044264 -1.5044264 -1.5018968 -1.5018968 -1.5010999 -1.5010999 -1.4992541 -1.4992541 -1.4986084 -1.4986084 -1.4966249 -1.4966249 -0.0654450 -0.0654450 0.0314559 0.0314559 0.2157675 0.2157675 0.3669353 0.3669353 0.4057073 0.4057073 0.4323481 0.4323481 0.4625767 0.4625767 0.4940059 0.4940059 0.5570494 0.5570494 0.6447708 0.6447708 0.6613172 0.6613172 0.7369210 0.7369210 0.9226296 0.9226296 0.9530885 0.9530885 1.0692582 1.0692582 1.0940255 1.0940255 1.1303530 1.1303530 1.4183609 1.4183609 1.5188377 1.5188377 1.5328709 1.5328709 1.6339826 1.6339826 1.6898742 1.6898742 1.8070912 1.8070912 1.9182489 1.9182489 1.9652935 1.9652935 1.9763359 1.9763359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47297 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045689 -6.5045689 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118489 -1.5118489 -1.5107234 -1.5107234 -1.5075367 -1.5075367 -1.5051974 -1.5051974 -1.5044264 -1.5044264 -1.5018965 -1.5018965 -1.5010998 -1.5010998 -1.4992541 -1.4992541 -1.4986083 -1.4986083 -1.4966249 -1.4966249 -0.0654303 -0.0654303 0.0314325 0.0314325 0.2157580 0.2157580 0.3669608 0.3669608 0.4057090 0.4057090 0.4323344 0.4323344 0.4625737 0.4625737 0.4939968 0.4939968 0.5571126 0.5571126 0.6447606 0.6447606 0.6612818 0.6612818 0.7369136 0.7369136 0.9227650 0.9227650 0.9530354 0.9530354 1.0691229 1.0691229 1.0946680 1.0946680 1.1296185 1.1296185 1.4183588 1.4183588 1.5190713 1.5190713 1.5326178 1.5326178 1.6340226 1.6340226 1.6902472 1.6902472 1.8068861 1.8068861 1.9183720 1.9183720 1.9654441 1.9654441 1.9764594 1.9764594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47410 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045689 -6.5045689 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118488 -1.5118488 -1.5107238 -1.5107238 -1.5075367 -1.5075367 -1.5051976 -1.5051976 -1.5044263 -1.5044263 -1.5018962 -1.5018962 -1.5010997 -1.5010997 -1.4992540 -1.4992540 -1.4986082 -1.4986082 -1.4966249 -1.4966249 -0.0654162 -0.0654162 0.0314101 0.0314101 0.2157490 0.2157490 0.3669852 0.3669852 0.4057107 0.4057107 0.4323213 0.4323213 0.4625708 0.4625708 0.4939881 0.4939881 0.5571733 0.5571733 0.6447508 0.6447508 0.6612478 0.6612478 0.7369065 0.7369065 0.9228948 0.9228948 0.9529849 0.9529849 1.0689899 1.0689899 1.0953153 1.0953153 1.1288856 1.1288856 1.4183568 1.4183568 1.5193038 1.5193038 1.5323664 1.5323664 1.6340606 1.6340606 1.6906077 1.6906077 1.8066864 1.8066864 1.9184902 1.9184902 1.9655896 1.9655896 1.9765786 1.9765786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47523 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045689 -6.5045689 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118486 -1.5118486 -1.5107241 -1.5107241 -1.5075366 -1.5075366 -1.5051978 -1.5051978 -1.5044263 -1.5044263 -1.5018960 -1.5018960 -1.5010996 -1.5010996 -1.4992540 -1.4992540 -1.4986081 -1.4986081 -1.4966250 -1.4966250 -0.0654027 -0.0654027 0.0313886 0.0313886 0.2157403 0.2157403 0.3670087 0.3670087 0.4057124 0.4057124 0.4323088 0.4323088 0.4625680 0.4625680 0.4939797 0.4939797 0.5572316 0.5572316 0.6447414 0.6447414 0.6612152 0.6612152 0.7368997 0.7368997 0.9230190 0.9230190 0.9529371 0.9529371 1.0688597 1.0688597 1.0959669 1.0959669 1.1281545 1.1281545 1.4183549 1.4183549 1.5195351 1.5195351 1.5321171 1.5321171 1.6340965 1.6340965 1.6909556 1.6909556 1.8064922 1.8064922 1.9186034 1.9186034 1.9657297 1.9657297 1.9766933 1.9766933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 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 15 702 4 allocate phsc 0.0 MB dimensions 702 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47635 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142103 -6.5142103 -6.5119911 -6.5119911 -6.5116533 -6.5116533 -6.5045689 -6.5045689 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771127 -3.2771127 -3.2564195 -3.2564195 -1.5118485 -1.5118485 -1.5107244 -1.5107244 -1.5075366 -1.5075366 -1.5051981 -1.5051981 -1.5044263 -1.5044263 -1.5018957 -1.5018957 -1.5010995 -1.5010995 -1.4992539 -1.4992539 -1.4986080 -1.4986080 -1.4966250 -1.4966250 -0.0653898 -0.0653898 0.0313680 0.0313680 0.2157320 0.2157320 0.3670311 0.3670311 0.4057140 0.4057140 0.4322967 0.4322967 0.4625654 0.4625654 0.4939717 0.4939717 0.5572873 0.5572873 0.6447323 0.6447323 0.6611841 0.6611841 0.7368932 0.7368932 0.9231376 0.9231376 0.9528918 0.9528918 1.0687330 1.0687330 1.0966220 1.0966220 1.1274253 1.1274253 1.4183530 1.4183530 1.5197651 1.5197651 1.5318699 1.5318699 1.6341304 1.6341304 1.6912905 1.6912905 1.8063041 1.8063041 1.9187115 1.9187115 1.9658645 1.9658645 1.9768034 1.9768034 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47748 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045665 -6.5045665 -6.5044863 -6.5044863 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118466 -1.5118466 -1.5107227 -1.5107227 -1.5075363 -1.5075363 -1.5051918 -1.5051918 -1.5044221 -1.5044221 -1.5018625 -1.5018625 -1.5010495 -1.5010495 -1.4992425 -1.4992425 -1.4985197 -1.4985197 -1.4966160 -1.4966160 -0.0653775 -0.0653775 0.0313488 0.0313488 0.2157241 0.2157241 0.3670525 0.3670525 0.4057203 0.4057203 0.4322857 0.4322857 0.4625640 0.4625640 0.4939770 0.4939770 0.5573422 0.5573422 0.6447242 0.6447242 0.6611554 0.6611554 0.7368963 0.7368963 0.9232523 0.9232523 0.9528493 0.9528493 1.0686101 1.0686101 1.0972813 1.0972813 1.1266990 1.1266990 1.4183515 1.4183515 1.5199984 1.5199984 1.5316252 1.5316252 1.6341639 1.6341639 1.6916418 1.6916418 1.8061715 1.8061715 1.9188252 1.9188252 1.9660287 1.9660287 1.9769091 1.9769091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47860 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045665 -6.5045665 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118465 -1.5118465 -1.5107229 -1.5107229 -1.5075363 -1.5075363 -1.5051920 -1.5051920 -1.5044221 -1.5044221 -1.5018624 -1.5018624 -1.5010495 -1.5010495 -1.4992425 -1.4992425 -1.4985198 -1.4985198 -1.4966160 -1.4966160 -0.0653657 -0.0653657 0.0313301 0.0313301 0.2157166 0.2157166 0.3670728 0.3670728 0.4057217 0.4057217 0.4322747 0.4322747 0.4625616 0.4625616 0.4939696 0.4939696 0.5573930 0.5573930 0.6447159 0.6447159 0.6611271 0.6611271 0.7368904 0.7368904 0.9233597 0.9233597 0.9528090 0.9528090 1.0684912 1.0684912 1.0979420 1.0979420 1.1259743 1.1259743 1.4183499 1.4183499 1.5202249 1.5202249 1.5313830 1.5313830 1.6341941 1.6341941 1.6919495 1.6919495 1.8059967 1.8059967 1.9189234 1.9189234 1.9661520 1.9661520 1.9770099 1.9770099 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47973 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118463 -1.5118463 -1.5107232 -1.5107232 -1.5075363 -1.5075363 -1.5051922 -1.5051922 -1.5044221 -1.5044221 -1.5018622 -1.5018622 -1.5010495 -1.5010495 -1.4992425 -1.4992425 -1.4985198 -1.4985198 -1.4966160 -1.4966160 -0.0653546 -0.0653546 0.0313124 0.0313124 0.2157095 0.2157095 0.3670920 0.3670920 0.4057231 0.4057231 0.4322643 0.4322643 0.4625593 0.4625593 0.4939627 0.4939627 0.5574412 0.5574412 0.6447081 0.6447081 0.6611002 0.6611002 0.7368848 0.7368848 0.9234615 0.9234615 0.9527712 0.9527712 1.0683769 1.0683769 1.0986047 1.0986047 1.1252523 1.1252523 1.4183483 1.4183483 1.5204493 1.5204493 1.5311437 1.5311437 1.6342224 1.6342224 1.6922433 1.6922433 1.8058289 1.8058289 1.9190165 1.9190165 1.9662697 1.9662697 1.9771060 1.9771060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48086 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118462 -1.5118462 -1.5107235 -1.5107235 -1.5075363 -1.5075363 -1.5051924 -1.5051924 -1.5044220 -1.5044220 -1.5018621 -1.5018621 -1.5010496 -1.5010496 -1.4992425 -1.4992425 -1.4985199 -1.4985199 -1.4966161 -1.4966161 -0.0653441 -0.0653441 0.0312957 0.0312957 0.2157027 0.2157027 0.3671103 0.3671103 0.4057244 0.4057244 0.4322545 0.4322545 0.4625571 0.4625571 0.4939561 0.4939561 0.5574868 0.5574868 0.6447006 0.6447006 0.6610748 0.6610748 0.7368795 0.7368795 0.9235578 0.9235578 0.9527357 0.9527357 1.0682673 1.0682673 1.0992688 1.0992688 1.1245332 1.1245332 1.4183468 1.4183468 1.5206712 1.5206712 1.5309077 1.5309077 1.6342490 1.6342490 1.6925229 1.6925229 1.8056683 1.8056683 1.9191045 1.9191045 1.9663816 1.9663816 1.9771972 1.9771972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48198 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118461 -1.5118461 -1.5107237 -1.5107237 -1.5075362 -1.5075362 -1.5051926 -1.5051926 -1.5044220 -1.5044220 -1.5018620 -1.5018620 -1.5010496 -1.5010496 -1.4992425 -1.4992425 -1.4985199 -1.4985199 -1.4966161 -1.4966161 -0.0653341 -0.0653341 0.0312798 0.0312798 0.2156964 0.2156964 0.3671275 0.3671275 0.4057257 0.4057257 0.4322452 0.4322452 0.4625550 0.4625550 0.4939499 0.4939499 0.5575300 0.5575300 0.6446935 0.6446935 0.6610508 0.6610508 0.7368745 0.7368745 0.9236485 0.9236485 0.9527025 0.9527025 1.0681628 1.0681628 1.0999336 1.0999336 1.1238175 1.1238175 1.4183454 1.4183454 1.5208902 1.5208902 1.5306754 1.5306754 1.6342739 1.6342739 1.6927880 1.6927880 1.8055152 1.8055152 1.9191876 1.9191876 1.9664877 1.9664877 1.9772835 1.9772835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48311 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118460 -1.5118460 -1.5107239 -1.5107239 -1.5075362 -1.5075362 -1.5051928 -1.5051928 -1.5044220 -1.5044220 -1.5018619 -1.5018619 -1.5010496 -1.5010496 -1.4992425 -1.4992425 -1.4985199 -1.4985199 -1.4966161 -1.4966161 -0.0653248 -0.0653248 0.0312650 0.0312650 0.2156904 0.2156904 0.3671436 0.3671436 0.4057269 0.4057269 0.4322364 0.4322364 0.4625531 0.4625531 0.4939440 0.4939440 0.5575705 0.5575705 0.6446869 0.6446869 0.6610283 0.6610283 0.7368697 0.7368697 0.9237336 0.9237336 0.9526716 0.9526716 1.0680637 1.0680637 1.1005984 1.1005984 1.1231057 1.1231057 1.4183440 1.4183440 1.5211059 1.5211059 1.5304472 1.5304472 1.6342971 1.6342971 1.6930384 1.6930384 1.8053699 1.8053699 1.9192656 1.9192656 1.9665877 1.9665877 1.9773649 1.9773649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48423 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118459 -1.5118459 -1.5107241 -1.5107241 -1.5075362 -1.5075362 -1.5051929 -1.5051929 -1.5044220 -1.5044220 -1.5018618 -1.5018618 -1.5010497 -1.5010497 -1.4992425 -1.4992425 -1.4985200 -1.4985200 -1.4966162 -1.4966162 -0.0653160 -0.0653160 0.0312511 0.0312511 0.2156848 0.2156848 0.3671587 0.3671587 0.4057281 0.4057281 0.4322282 0.4322282 0.4625512 0.4625512 0.4939386 0.4939386 0.5576085 0.5576085 0.6446807 0.6446807 0.6610072 0.6610072 0.7368653 0.7368653 0.9238132 0.9238132 0.9526429 0.9526429 1.0679700 1.0679700 1.1012625 1.1012625 1.1223983 1.1223983 1.4183428 1.4183428 1.5213177 1.5213177 1.5302238 1.5302238 1.6343186 1.6343186 1.6932739 1.6932739 1.8052327 1.8052327 1.9193386 1.9193386 1.9666818 1.9666818 1.9774413 1.9774413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48536 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118458 -1.5118458 -1.5107243 -1.5107243 -1.5075362 -1.5075362 -1.5051931 -1.5051931 -1.5044220 -1.5044220 -1.5018616 -1.5018616 -1.5010497 -1.5010497 -1.4992425 -1.4992425 -1.4985200 -1.4985200 -1.4966162 -1.4966162 -0.0653079 -0.0653079 0.0312381 0.0312381 0.2156796 0.2156796 0.3671728 0.3671728 0.4057291 0.4057291 0.4322206 0.4322206 0.4625495 0.4625495 0.4939335 0.4939335 0.5576439 0.5576439 0.6446748 0.6446748 0.6609875 0.6609875 0.7368612 0.7368612 0.9238873 0.9238873 0.9526164 0.9526164 1.0678820 1.0678820 1.1019249 1.1019249 1.1216962 1.1216962 1.4183416 1.4183416 1.5215248 1.5215248 1.5300057 1.5300057 1.6343385 1.6343385 1.6934942 1.6934942 1.8051038 1.8051038 1.9194066 1.9194066 1.9667698 1.9667698 1.9775126 1.9775126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48649 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118457 -1.5118457 -1.5107245 -1.5107245 -1.5075362 -1.5075362 -1.5051932 -1.5051932 -1.5044219 -1.5044219 -1.5018615 -1.5018615 -1.5010497 -1.5010497 -1.4992426 -1.4992426 -1.4985200 -1.4985200 -1.4966162 -1.4966162 -0.0653003 -0.0653003 0.0312261 0.0312261 0.2156748 0.2156748 0.3671858 0.3671858 0.4057301 0.4057301 0.4322135 0.4322135 0.4625479 0.4625479 0.4939287 0.4939287 0.5576767 0.5576767 0.6446694 0.6446694 0.6609693 0.6609693 0.7368574 0.7368574 0.9239558 0.9239558 0.9525920 0.9525920 1.0678000 1.0678000 1.1025845 1.1025845 1.1210003 1.1210003 1.4183406 1.4183406 1.5217266 1.5217266 1.5297937 1.5297937 1.6343568 1.6343568 1.6936991 1.6936991 1.8049835 1.8049835 1.9194695 1.9194695 1.9668515 1.9668515 1.9775788 1.9775788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48761 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118457 -1.5118457 -1.5107246 -1.5107246 -1.5075362 -1.5075362 -1.5051933 -1.5051933 -1.5044219 -1.5044219 -1.5018615 -1.5018615 -1.5010497 -1.5010497 -1.4992426 -1.4992426 -1.4985200 -1.4985200 -1.4966163 -1.4966163 -0.0652934 -0.0652934 0.0312151 0.0312151 0.2156704 0.2156704 0.3671978 0.3671978 0.4057310 0.4057310 0.4322070 0.4322070 0.4625465 0.4625465 0.4939244 0.4939244 0.5577070 0.5577070 0.6446645 0.6446645 0.6609525 0.6609525 0.7368539 0.7368539 0.9240188 0.9240188 0.9525698 0.9525698 1.0677240 1.0677240 1.1032398 1.1032398 1.1203120 1.1203120 1.4183396 1.4183396 1.5219221 1.5219221 1.5295889 1.5295889 1.6343735 1.6343735 1.6938884 1.6938884 1.8048720 1.8048720 1.9195274 1.9195274 1.9669270 1.9669270 1.9776399 1.9776399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48874 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118456 -1.5118456 -1.5107248 -1.5107248 -1.5075361 -1.5075361 -1.5051934 -1.5051934 -1.5044219 -1.5044219 -1.5018614 -1.5018614 -1.5010497 -1.5010497 -1.4992426 -1.4992426 -1.4985201 -1.4985201 -1.4966163 -1.4966163 -0.0652870 -0.0652870 0.0312050 0.0312050 0.2156663 0.2156663 0.3672087 0.3672087 0.4057319 0.4057319 0.4322010 0.4322010 0.4625452 0.4625452 0.4939204 0.4939204 0.5577346 0.5577346 0.6446599 0.6446599 0.6609372 0.6609372 0.7368507 0.7368507 0.9240763 0.9240763 0.9525496 0.9525496 1.0676541 1.0676541 1.1038891 1.1038891 1.1196329 1.1196329 1.4183387 1.4183387 1.5221103 1.5221103 1.5293923 1.5293923 1.6343887 1.6343887 1.6940619 1.6940619 1.8047694 1.8047694 1.9195803 1.9195803 1.9669961 1.9669961 1.9776958 1.9776958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48986 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118455 -1.5118455 -1.5107249 -1.5107249 -1.5075361 -1.5075361 -1.5051935 -1.5051935 -1.5044219 -1.5044219 -1.5018613 -1.5018613 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985201 -1.4985201 -1.4966163 -1.4966163 -0.0652813 -0.0652813 0.0311959 0.0311959 0.2156627 0.2156627 0.3672186 0.3672186 0.4057327 0.4057327 0.4321956 0.4321956 0.4625440 0.4625440 0.4939168 0.4939168 0.5577596 0.5577596 0.6446558 0.6446558 0.6609234 0.6609234 0.7368478 0.7368478 0.9241283 0.9241283 0.9525314 0.9525314 1.0675906 1.0675906 1.1045298 1.1045298 1.1189655 1.1189655 1.4183379 1.4183379 1.5222897 1.5222897 1.5292052 1.5292052 1.6344024 1.6344024 1.6942195 1.6942195 1.8046760 1.8046760 1.9196281 1.9196281 1.9670589 1.9670589 1.9777465 1.9777465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49099 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118455 -1.5118455 -1.5107250 -1.5107250 -1.5075361 -1.5075361 -1.5051936 -1.5051936 -1.5044219 -1.5044219 -1.5018612 -1.5018612 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985201 -1.4985201 -1.4966163 -1.4966163 -0.0652761 -0.0652761 0.0311877 0.0311877 0.2156594 0.2156594 0.3672275 0.3672275 0.4057334 0.4057334 0.4321908 0.4321908 0.4625429 0.4625429 0.4939136 0.4939136 0.5577820 0.5577820 0.6446521 0.6446521 0.6609110 0.6609110 0.7368452 0.7368452 0.9241748 0.9241748 0.9525153 0.9525153 1.0675335 1.0675335 1.1051588 1.1051588 1.1183129 1.1183129 1.4183371 1.4183371 1.5224588 1.5224588 1.5290292 1.5290292 1.6344145 1.6344145 1.6943609 1.6943609 1.8045920 1.8045920 1.9196709 1.9196709 1.9671152 1.9671152 1.9777919 1.9777919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49212 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118454 -1.5118454 -1.5107252 -1.5107252 -1.5075361 -1.5075361 -1.5051937 -1.5051937 -1.5044219 -1.5044219 -1.5018612 -1.5018612 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985201 -1.4985201 -1.4966163 -1.4966163 -0.0652716 -0.0652716 0.0311805 0.0311805 0.2156565 0.2156565 0.3672353 0.3672353 0.4057340 0.4057340 0.4321865 0.4321865 0.4625419 0.4625419 0.4939107 0.4939107 0.5578018 0.5578018 0.6446488 0.6446488 0.6609000 0.6609000 0.7368430 0.7368430 0.9242158 0.9242158 0.9525011 0.9525011 1.0674829 1.0674829 1.1057713 1.1057713 1.1176796 1.1176796 1.4183365 1.4183365 1.5226160 1.5226160 1.5288659 1.5288659 1.6344252 1.6344252 1.6944860 1.6944860 1.8045175 1.8045175 1.9197087 1.9197087 1.9671650 1.9671650 1.9778321 1.9778321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49324 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118454 -1.5118454 -1.5107252 -1.5107252 -1.5075361 -1.5075361 -1.5051938 -1.5051938 -1.5044219 -1.5044219 -1.5018611 -1.5018611 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985201 -1.4985201 -1.4966163 -1.4966163 -0.0652677 -0.0652677 0.0311742 0.0311742 0.2156540 0.2156540 0.3672421 0.3672421 0.4057345 0.4057345 0.4321828 0.4321828 0.4625411 0.4625411 0.4939083 0.4939083 0.5578189 0.5578189 0.6446460 0.6446460 0.6608905 0.6608905 0.7368410 0.7368410 0.9242513 0.9242513 0.9524888 0.9524888 1.0674389 1.0674389 1.1063609 1.1063609 1.1170721 1.1170721 1.4183359 1.4183359 1.5227592 1.5227592 1.5287175 1.5287175 1.6344345 1.6344345 1.6945946 1.6945946 1.8044526 1.8044526 1.9197414 1.9197414 1.9672083 1.9672083 1.9778669 1.9778669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49437 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107253 -1.5107253 -1.5075361 -1.5075361 -1.5051938 -1.5051938 -1.5044219 -1.5044219 -1.5018611 -1.5018611 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652643 -0.0652643 0.0311689 0.0311689 0.2156519 0.2156519 0.3672478 0.3672478 0.4057350 0.4057350 0.4321797 0.4321797 0.4625404 0.4625404 0.4939062 0.4939062 0.5578334 0.5578334 0.6446436 0.6446436 0.6608825 0.6608825 0.7368393 0.7368393 0.9242813 0.9242813 0.9524785 0.9524785 1.0674015 1.0674015 1.1069183 1.1069183 1.1164997 1.1164997 1.4183355 1.4183355 1.5228861 1.5228861 1.5285860 1.5285860 1.6344423 1.6344423 1.6946868 1.6946868 1.8043975 1.8043975 1.9197691 1.9197691 1.9672450 1.9672450 1.9778965 1.9778965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49550 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107254 -1.5107254 -1.5075361 -1.5075361 -1.5051939 -1.5051939 -1.5044219 -1.5044219 -1.5018611 -1.5018611 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652616 -0.0652616 0.0311646 0.0311646 0.2156502 0.2156502 0.3672525 0.3672525 0.4057353 0.4057353 0.4321771 0.4321771 0.4625398 0.4625398 0.4939044 0.4939044 0.5578453 0.5578453 0.6446416 0.6446416 0.6608759 0.6608759 0.7368379 0.7368379 0.9243059 0.9243059 0.9524701 0.9524701 1.0673709 1.0673709 1.1074298 1.1074298 1.1159760 1.1159760 1.4183351 1.4183351 1.5229946 1.5229946 1.5284740 1.5284740 1.6344487 1.6344487 1.6947624 1.6947624 1.8043523 1.8043523 1.9197918 1.9197918 1.9672750 1.9672750 1.9779207 1.9779207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49662 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107254 -1.5107254 -1.5075361 -1.5075361 -1.5051939 -1.5051939 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652595 -0.0652595 0.0311612 0.0311612 0.2156488 0.2156488 0.3672561 0.3672561 0.4057356 0.4057356 0.4321751 0.4321751 0.4625394 0.4625394 0.4939031 0.4939031 0.5578545 0.5578545 0.6446401 0.6446401 0.6608708 0.6608708 0.7368369 0.7368369 0.9243250 0.9243250 0.9524635 0.9524635 1.0673470 1.0673470 1.1078760 1.1078760 1.1155203 1.1155203 1.4183348 1.4183348 1.5230820 1.5230820 1.5283837 1.5283837 1.6344536 1.6344536 1.6948212 1.6948212 1.8043170 1.8043170 1.9198094 1.9198094 1.9672984 1.9672984 1.9779395 1.9779395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49775 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107255 -1.5107255 -1.5075361 -1.5075361 -1.5051939 -1.5051939 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652580 -0.0652580 0.0311588 0.0311588 0.2156479 0.2156479 0.3672588 0.3672588 0.4057358 0.4057358 0.4321737 0.4321737 0.4625391 0.4625391 0.4939022 0.4939022 0.5578611 0.5578611 0.6446390 0.6446390 0.6608672 0.6608672 0.7368361 0.7368361 0.9243387 0.9243387 0.9524589 0.9524589 1.0673299 1.0673299 1.1082306 1.1082306 1.1151590 1.1151590 1.4183346 1.4183346 1.5231464 1.5231464 1.5283173 1.5283173 1.6344571 1.6344571 1.6948633 1.6948633 1.8042917 1.8042917 1.9198220 1.9198220 1.9673152 1.9673152 1.9779529 1.9779529 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49887 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107255 -1.5107255 -1.5075361 -1.5075361 -1.5051940 -1.5051940 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652571 -0.0652571 0.0311574 0.0311574 0.2156473 0.2156473 0.3672603 0.3672603 0.4057360 0.4057360 0.4321728 0.4321728 0.4625389 0.4625389 0.4939016 0.4939016 0.5578651 0.5578651 0.6446383 0.6446383 0.6608650 0.6608650 0.7368356 0.7368356 0.9243469 0.9243469 0.9524561 0.9524561 1.0673197 1.0673197 1.1084624 1.1084624 1.1149231 1.1149231 1.4183344 1.4183344 1.5231858 1.5231858 1.5282766 1.5282766 1.6344592 1.6344592 1.6948886 1.6948886 1.8042765 1.8042765 1.9198296 1.9198296 1.9673253 1.9673253 1.9779610 1.9779610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.50000 T MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107255 -1.5107255 -1.5075361 -1.5075361 -1.5051940 -1.5051940 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010498 -1.5010498 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652568 -0.0652568 0.0311569 0.0311569 0.2156471 0.2156471 0.3672608 0.3672608 0.4057360 0.4057360 0.4321725 0.4321725 0.4625388 0.4625388 0.4939014 0.4939014 0.5578664 0.5578664 0.6446381 0.6446381 0.6608642 0.6608642 0.7368355 0.7368355 0.9243496 0.9243496 0.9524552 0.9524552 1.0673163 1.0673163 1.1085436 1.1085436 1.1148406 1.1148406 1.4183344 1.4183344 1.5231991 1.5231991 1.5282629 1.5282629 1.6344599 1.6344599 1.6948970 1.6948970 1.8042715 1.8042715 1.9198321 1.9198321 1.9673286 1.9673286 1.9779637 1.9779637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49945 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118453 -1.5118453 -1.5107255 -1.5107255 -1.5075361 -1.5075361 -1.5051940 -1.5051940 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010499 -1.5010499 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652586 -0.0652586 0.0311578 0.0311578 0.2156477 0.2156477 0.3672613 0.3672613 0.4057346 0.4057346 0.4321739 0.4321739 0.4625388 0.4625388 0.4939015 0.4939015 0.5578662 0.5578662 0.6446381 0.6446381 0.6608643 0.6608643 0.7368365 0.7368365 0.9243484 0.9243484 0.9524557 0.9524557 1.0673168 1.0673168 1.1085152 1.1085152 1.1148716 1.1148716 1.4183335 1.4183335 1.5231663 1.5231663 1.5282964 1.5282964 1.6344606 1.6344606 1.6948962 1.6948962 1.8042727 1.8042727 1.9198302 1.9198302 1.9673240 1.9673240 1.9779684 1.9779684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49890 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118452 -1.5118452 -1.5107255 -1.5107255 -1.5075360 -1.5075360 -1.5051939 -1.5051939 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010499 -1.5010499 -1.4992426 -1.4992426 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652642 -0.0652642 0.0311604 0.0311604 0.2156494 0.2156494 0.3672627 0.3672627 0.4057304 0.4057304 0.4321782 0.4321782 0.4625388 0.4625388 0.4939017 0.4939017 0.5578654 0.5578654 0.6446381 0.6446381 0.6608646 0.6608646 0.7368395 0.7368395 0.9243448 0.9243448 0.9524572 0.9524572 1.0673183 1.0673183 1.1084316 1.1084316 1.1149627 1.1149627 1.4183310 1.4183310 1.5230704 1.5230704 1.5283943 1.5283943 1.6344627 1.6344627 1.6948938 1.6948938 1.8042763 1.8042763 1.9198243 1.9198243 1.9673105 1.9673105 1.9779824 1.9779824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49835 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118452 -1.5118452 -1.5107256 -1.5107256 -1.5075360 -1.5075360 -1.5051939 -1.5051939 -1.5044218 -1.5044218 -1.5018610 -1.5018610 -1.5010501 -1.5010501 -1.4992427 -1.4992427 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652735 -0.0652735 0.0311649 0.0311649 0.2156523 0.2156523 0.3672649 0.3672649 0.4057235 0.4057235 0.4321853 0.4321853 0.4625388 0.4625388 0.4939020 0.4939020 0.5578642 0.5578642 0.6446380 0.6446380 0.6608650 0.6608650 0.7368444 0.7368444 0.9243389 0.9243389 0.9524599 0.9524599 1.0673209 1.0673209 1.1082974 1.1082974 1.1151095 1.1151095 1.4183267 1.4183267 1.5229179 1.5229179 1.5285501 1.5285501 1.6344661 1.6344661 1.6948900 1.6948900 1.8042822 1.8042822 1.9198147 1.9198147 1.9672879 1.9672879 1.9780058 1.9780058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49780 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049197 -3.3049197 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118451 -1.5118451 -1.5107257 -1.5107257 -1.5075360 -1.5075360 -1.5051938 -1.5051938 -1.5044217 -1.5044217 -1.5018610 -1.5018610 -1.5010502 -1.5010502 -1.4992428 -1.4992428 -1.4985202 -1.4985202 -1.4966164 -1.4966164 -0.0652864 -0.0652864 0.0311710 0.0311710 0.2156564 0.2156564 0.3672681 0.3672681 0.4057138 0.4057138 0.4321953 0.4321953 0.4625388 0.4625388 0.4939024 0.4939024 0.5578624 0.5578624 0.6446380 0.6446380 0.6608657 0.6608657 0.7368513 0.7368513 0.9243306 0.9243306 0.9524635 0.9524635 1.0673245 1.0673245 1.1081188 1.1081188 1.1153057 1.1153057 1.4183208 1.4183208 1.5227177 1.5227177 1.5287550 1.5287550 1.6344709 1.6344709 1.6948845 1.6948845 1.8042905 1.8042905 1.9198011 1.9198011 1.9672565 1.9672565 1.9780383 1.9780383 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49725 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049196 -3.3049196 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118450 -1.5118450 -1.5107257 -1.5107257 -1.5075359 -1.5075359 -1.5051937 -1.5051937 -1.5044216 -1.5044216 -1.5018611 -1.5018611 -1.5010504 -1.5010504 -1.4992429 -1.4992429 -1.4985203 -1.4985203 -1.4966164 -1.4966164 -0.0653031 -0.0653031 0.0311789 0.0311789 0.2156616 0.2156616 0.3672722 0.3672722 0.4057013 0.4057013 0.4322080 0.4322080 0.4625388 0.4625388 0.4939029 0.4939029 0.5578601 0.5578601 0.6446379 0.6446379 0.6608665 0.6608665 0.7368602 0.7368602 0.9243200 0.9243200 0.9524682 0.9524682 1.0673291 1.0673291 1.1079028 1.1079028 1.1155444 1.1155444 1.4183131 1.4183131 1.5224787 1.5224787 1.5290001 1.5290001 1.6344770 1.6344770 1.6948775 1.6948775 1.8043012 1.8043012 1.9197836 1.9197836 1.9672163 1.9672163 1.9780797 1.9780797 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49670 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049196 -3.3049196 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118449 -1.5118449 -1.5107259 -1.5107259 -1.5075358 -1.5075358 -1.5051936 -1.5051936 -1.5044215 -1.5044215 -1.5018611 -1.5018611 -1.5010507 -1.5010507 -1.4992431 -1.4992431 -1.4985203 -1.4985203 -1.4966164 -1.4966164 -0.0653235 -0.0653235 0.0311886 0.0311886 0.2156680 0.2156680 0.3672771 0.3672771 0.4056861 0.4056861 0.4322236 0.4322236 0.4625388 0.4625388 0.4939036 0.4939036 0.5578574 0.5578574 0.6446379 0.6446379 0.6608675 0.6608675 0.7368711 0.7368711 0.9243069 0.9243069 0.9524739 0.9524739 1.0673346 1.0673346 1.1076562 1.1076562 1.1158188 1.1158188 1.4183038 1.4183038 1.5222090 1.5222090 1.5292771 1.5292771 1.6344846 1.6344846 1.6948690 1.6948690 1.8043143 1.8043143 1.9197623 1.9197623 1.9671677 1.9671677 1.9781300 1.9781300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49615 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049196 -3.3049196 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118448 -1.5118448 -1.5107260 -1.5107260 -1.5075357 -1.5075357 -1.5051935 -1.5051935 -1.5044214 -1.5044214 -1.5018611 -1.5018611 -1.5010510 -1.5010510 -1.4992432 -1.4992432 -1.4985203 -1.4985203 -1.4966164 -1.4966164 -0.0653475 -0.0653475 0.0312000 0.0312000 0.2156755 0.2156755 0.3672830 0.3672830 0.4056681 0.4056681 0.4322420 0.4322420 0.4625388 0.4625388 0.4939044 0.4939044 0.5578541 0.5578541 0.6446378 0.6446378 0.6608686 0.6608686 0.7368840 0.7368840 0.9242915 0.9242915 0.9524807 0.9524807 1.0673411 1.0673411 1.1073852 1.1073852 1.1161227 1.1161227 1.4182927 1.4182927 1.5219153 1.5219153 1.5295795 1.5295795 1.6344934 1.6344934 1.6948589 1.6948589 1.8043297 1.8043297 1.9197372 1.9197372 1.9671108 1.9671108 1.9781888 1.9781888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49559 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049195 -3.3049195 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118447 -1.5118447 -1.5107261 -1.5107261 -1.5075356 -1.5075356 -1.5051934 -1.5051934 -1.5044213 -1.5044213 -1.5018612 -1.5018612 -1.5010514 -1.5010514 -1.4992434 -1.4992434 -1.4985204 -1.4985204 -1.4966164 -1.4966164 -0.0653753 -0.0653753 0.0312132 0.0312132 0.2156842 0.2156842 0.3672898 0.3672898 0.4056474 0.4056474 0.4322632 0.4322632 0.4625388 0.4625388 0.4939053 0.4939053 0.5578504 0.5578504 0.6446377 0.6446377 0.6608700 0.6608700 0.7368989 0.7368989 0.9242737 0.9242737 0.9524886 0.9524886 1.0673485 1.0673485 1.1070947 1.1070947 1.1164512 1.1164512 1.4182800 1.4182800 1.5216030 1.5216030 1.5299018 1.5299018 1.6345037 1.6345037 1.6948473 1.6948473 1.8043475 1.8043475 1.9197082 1.9197082 1.9670459 1.9670459 1.9782560 1.9782560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49504 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049194 -3.3049194 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118445 -1.5118445 -1.5107263 -1.5107263 -1.5075355 -1.5075355 -1.5051932 -1.5051932 -1.5044211 -1.5044211 -1.5018612 -1.5018612 -1.5010518 -1.5010518 -1.4992436 -1.4992436 -1.4985204 -1.4985204 -1.4966164 -1.4966164 -0.0654067 -0.0654067 0.0312281 0.0312281 0.2156941 0.2156941 0.3672974 0.3672974 0.4056241 0.4056241 0.4322872 0.4322872 0.4625388 0.4625388 0.4939064 0.4939064 0.5578461 0.5578461 0.6446376 0.6446376 0.6608715 0.6608715 0.7369157 0.7369157 0.9242536 0.9242536 0.9524975 0.9524975 1.0673568 1.0673568 1.1067892 1.1067892 1.1168000 1.1168000 1.4182656 1.4182656 1.5212761 1.5212761 1.5302401 1.5302401 1.6345152 1.6345152 1.6948342 1.6948342 1.8043677 1.8043677 1.9196753 1.9196753 1.9669732 1.9669732 1.9783310 1.9783310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49449 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049194 -3.3049194 -3.2771121 -3.2771121 -3.2564181 -3.2564181 -1.5118443 -1.5118443 -1.5107265 -1.5107265 -1.5075353 -1.5075353 -1.5051931 -1.5051931 -1.5044210 -1.5044210 -1.5018613 -1.5018613 -1.5010523 -1.5010523 -1.4992439 -1.4992439 -1.4985205 -1.4985205 -1.4966164 -1.4966164 -0.0654418 -0.0654418 0.0312448 0.0312448 0.2157052 0.2157052 0.3673059 0.3673059 0.4055980 0.4055980 0.4323139 0.4323139 0.4625388 0.4625388 0.4939076 0.4939076 0.5578413 0.5578413 0.6446375 0.6446375 0.6608732 0.6608732 0.7369345 0.7369345 0.9242311 0.9242311 0.9525075 0.9525075 1.0673659 1.0673659 1.1064720 1.1064720 1.1171657 1.1171657 1.4182494 1.4182494 1.5209377 1.5209377 1.5305911 1.5305911 1.6345282 1.6345282 1.6948195 1.6948195 1.8043902 1.8043902 1.9196386 1.9196386 1.9668931 1.9668931 1.9784138 1.9784138 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49394 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142237 -6.5142237 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049193 -3.3049193 -3.2771122 -3.2771122 -3.2564181 -3.2564181 -1.5118441 -1.5118441 -1.5107267 -1.5107267 -1.5075352 -1.5075352 -1.5051929 -1.5051929 -1.5044208 -1.5044208 -1.5018613 -1.5018613 -1.5010528 -1.5010528 -1.4992442 -1.4992442 -1.4985206 -1.4985206 -1.4966164 -1.4966164 -0.0654805 -0.0654805 0.0312631 0.0312631 0.2157174 0.2157174 0.3673153 0.3673153 0.4055694 0.4055694 0.4323434 0.4323434 0.4625388 0.4625388 0.4939088 0.4939088 0.5578361 0.5578361 0.6446373 0.6446373 0.6608751 0.6608751 0.7369553 0.7369553 0.9242062 0.9242062 0.9525185 0.9525185 1.0673758 1.0673758 1.1061458 1.1061458 1.1175455 1.1175455 1.4182316 1.4182316 1.5205904 1.5205904 1.5309524 1.5309524 1.6345424 1.6345424 1.6948034 1.6948034 1.8044151 1.8044151 1.9195981 1.9195981 1.9668060 1.9668060 1.9785039 1.9785039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49339 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142103 -6.5142103 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049192 -3.3049192 -3.2771122 -3.2771122 -3.2564181 -3.2564181 -1.5118439 -1.5118439 -1.5107269 -1.5107269 -1.5075350 -1.5075350 -1.5051927 -1.5051927 -1.5044206 -1.5044206 -1.5018614 -1.5018614 -1.5010534 -1.5010534 -1.4992445 -1.4992445 -1.4985206 -1.4985206 -1.4966164 -1.4966164 -0.0655230 -0.0655230 0.0312832 0.0312832 0.2157308 0.2157308 0.3673255 0.3673255 0.4055381 0.4055381 0.4323756 0.4323756 0.4625388 0.4625388 0.4939102 0.4939102 0.5578303 0.5578303 0.6446372 0.6446372 0.6608771 0.6608771 0.7369780 0.7369780 0.9241789 0.9241789 0.9525306 0.9525306 1.0673865 1.0673865 1.1058130 1.1058130 1.1179374 1.1179374 1.4182121 1.4182121 1.5202360 1.5202360 1.5313222 1.5313222 1.6345580 1.6345580 1.6947857 1.6947857 1.8044423 1.8044423 1.9195537 1.9195537 1.9667120 1.9667120 1.9786010 1.9786010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49284 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049191 -3.3049191 -3.2771122 -3.2771122 -3.2564181 -3.2564181 -1.5118437 -1.5118437 -1.5107271 -1.5107271 -1.5075348 -1.5075348 -1.5051924 -1.5051924 -1.5044204 -1.5044204 -1.5018614 -1.5018614 -1.5010540 -1.5010540 -1.4992448 -1.4992448 -1.4985207 -1.4985207 -1.4966164 -1.4966164 -0.0655691 -0.0655691 0.0313049 0.0313049 0.2157454 0.2157454 0.3673366 0.3673366 0.4055043 0.4055043 0.4324104 0.4324104 0.4625388 0.4625388 0.4939118 0.4939118 0.5578241 0.5578241 0.6446370 0.6446370 0.6608794 0.6608794 0.7370027 0.7370027 0.9241493 0.9241493 0.9525438 0.9525438 1.0673978 1.0673978 1.1054753 1.1054753 1.1183395 1.1183395 1.4181909 1.4181909 1.5198758 1.5198758 1.5316991 1.5316991 1.6345750 1.6345750 1.6947665 1.6947665 1.8044719 1.8044719 1.9195056 1.9195056 1.9666116 1.9666116 1.9787047 1.9787047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49229 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049190 -3.3049190 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118434 -1.5118434 -1.5107274 -1.5107274 -1.5075346 -1.5075346 -1.5051922 -1.5051922 -1.5044201 -1.5044201 -1.5018615 -1.5018615 -1.5010546 -1.5010546 -1.4992451 -1.4992451 -1.4985208 -1.4985208 -1.4966164 -1.4966164 -0.0656188 -0.0656188 0.0313284 0.0313284 0.2157611 0.2157611 0.3673485 0.3673485 0.4054679 0.4054679 0.4324480 0.4324480 0.4625388 0.4625388 0.4939134 0.4939134 0.5578174 0.5578174 0.6446369 0.6446369 0.6608818 0.6608818 0.7370294 0.7370294 0.9241172 0.9241172 0.9525580 0.9525580 1.0674097 1.0674097 1.1051341 1.1051341 1.1187504 1.1187504 1.4181680 1.4181680 1.5195110 1.5195110 1.5320818 1.5320818 1.6345932 1.6345932 1.6947459 1.6947459 1.8045038 1.8045038 1.9194536 1.9194536 1.9665050 1.9665050 1.9788148 1.9788148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49174 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049189 -3.3049189 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118431 -1.5118431 -1.5107277 -1.5107277 -1.5075344 -1.5075344 -1.5051919 -1.5051919 -1.5044199 -1.5044199 -1.5018616 -1.5018616 -1.5010553 -1.5010553 -1.4992455 -1.4992455 -1.4985209 -1.4985209 -1.4966165 -1.4966165 -0.0656721 -0.0656721 0.0313535 0.0313535 0.2157781 0.2157781 0.3673613 0.3673613 0.4054290 0.4054290 0.4324881 0.4324881 0.4625388 0.4625388 0.4939152 0.4939152 0.5578102 0.5578102 0.6446367 0.6446367 0.6608844 0.6608844 0.7370581 0.7370581 0.9240829 0.9240829 0.9525734 0.9525734 1.0674221 1.0674221 1.1047907 1.1047907 1.1191691 1.1191691 1.4181435 1.4181435 1.5191425 1.5191425 1.5324696 1.5324696 1.6346128 1.6346128 1.6947238 1.6947238 1.8045380 1.8045380 1.9193979 1.9193979 1.9663927 1.9663927 1.9789308 1.9789308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49119 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049188 -3.3049188 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118428 -1.5118428 -1.5107280 -1.5107280 -1.5075342 -1.5075342 -1.5051916 -1.5051916 -1.5044196 -1.5044196 -1.5018617 -1.5018617 -1.5010561 -1.5010561 -1.4992459 -1.4992459 -1.4985210 -1.4985210 -1.4966165 -1.4966165 -0.0657291 -0.0657291 0.0313804 0.0313804 0.2157962 0.2157962 0.3673748 0.3673748 0.4053876 0.4053876 0.4325309 0.4325309 0.4625388 0.4625388 0.4939170 0.4939170 0.5578024 0.5578024 0.6446365 0.6446365 0.6608872 0.6608872 0.7370887 0.7370887 0.9240461 0.9240461 0.9525898 0.9525898 1.0674350 1.0674350 1.1044462 1.1044462 1.1195945 1.1195945 1.4181172 1.4181172 1.5187711 1.5187711 1.5328618 1.5328618 1.6346336 1.6346336 1.6947002 1.6947002 1.8045745 1.8045745 1.9193384 1.9193384 1.9662749 1.9662749 1.9790525 1.9790525 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49064 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142236 -6.5142236 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049187 -3.3049187 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118425 -1.5118425 -1.5107283 -1.5107283 -1.5075339 -1.5075339 -1.5051913 -1.5051913 -1.5044193 -1.5044193 -1.5018618 -1.5018618 -1.5010569 -1.5010569 -1.4992463 -1.4992463 -1.4985211 -1.4985211 -1.4966165 -1.4966165 -0.0657897 -0.0657897 0.0314088 0.0314088 0.2158155 0.2158155 0.3673892 0.3673892 0.4053439 0.4053439 0.4325763 0.4325763 0.4625388 0.4625388 0.4939190 0.4939190 0.5577942 0.5577942 0.6446363 0.6446363 0.6608902 0.6608902 0.7371213 0.7371213 0.9240070 0.9240070 0.9526074 0.9526074 1.0674483 1.0674483 1.1041012 1.1041012 1.1200260 1.1200260 1.4180893 1.4180893 1.5183971 1.5183971 1.5332577 1.5332577 1.6346558 1.6346558 1.6946752 1.6946752 1.8046134 1.8046134 1.9192751 1.9192751 1.9661518 1.9661518 1.9791794 1.9791794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.49009 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142235 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618520 -5.7618520 -3.3049185 -3.3049185 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118422 -1.5118422 -1.5107286 -1.5107286 -1.5075336 -1.5075336 -1.5051910 -1.5051910 -1.5044190 -1.5044190 -1.5018619 -1.5018619 -1.5010577 -1.5010577 -1.4992468 -1.4992468 -1.4985212 -1.4985212 -1.4966165 -1.4966165 -0.0658539 -0.0658539 0.0314389 0.0314389 0.2158360 0.2158360 0.3674043 0.3674043 0.4052977 0.4052977 0.4326242 0.4326242 0.4625388 0.4625388 0.4939211 0.4939211 0.5577856 0.5577856 0.6446361 0.6446361 0.6608933 0.6608933 0.7371559 0.7371559 0.9239655 0.9239655 0.9526260 0.9526260 1.0674619 1.0674619 1.1037565 1.1037565 1.1204628 1.1204628 1.4180598 1.4180598 1.5180213 1.5180213 1.5336568 1.5336568 1.6346792 1.6346792 1.6946488 1.6946488 1.8046545 1.8046545 1.9192081 1.9192081 1.9660239 1.9660239 1.9793114 1.9793114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48954 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142235 -6.5142102 -6.5142102 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049184 -3.3049184 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118418 -1.5118418 -1.5107290 -1.5107290 -1.5075334 -1.5075334 -1.5051907 -1.5051907 -1.5044187 -1.5044187 -1.5018620 -1.5018620 -1.5010586 -1.5010586 -1.4992473 -1.4992473 -1.4985213 -1.4985213 -1.4966165 -1.4966165 -0.0659216 -0.0659216 0.0314707 0.0314707 0.2158577 0.2158577 0.3674203 0.3674203 0.4052492 0.4052492 0.4326746 0.4326746 0.4625387 0.4625387 0.4939234 0.4939234 0.5577764 0.5577764 0.6446359 0.6446359 0.6608966 0.6608966 0.7371925 0.7371925 0.9239216 0.9239216 0.9526458 0.9526458 1.0674757 1.0674757 1.1034128 1.1034128 1.1209045 1.1209045 1.4180285 1.4180285 1.5176438 1.5176438 1.5340590 1.5340590 1.6347039 1.6347039 1.6946210 1.6946210 1.8046980 1.8046980 1.9191374 1.9191374 1.9658914 1.9658914 1.9794479 1.9794479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48899 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142235 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049183 -3.3049183 -3.2771122 -3.2771122 -3.2564182 -3.2564182 -1.5118415 -1.5118415 -1.5107294 -1.5107294 -1.5075331 -1.5075331 -1.5051903 -1.5051903 -1.5044184 -1.5044184 -1.5018621 -1.5018621 -1.5010596 -1.5010596 -1.4992478 -1.4992478 -1.4985214 -1.4985214 -1.4966165 -1.4966165 -0.0659930 -0.0659930 0.0315040 0.0315040 0.2158806 0.2158806 0.3674369 0.3674369 0.4051984 0.4051984 0.4327276 0.4327276 0.4625387 0.4625387 0.4939257 0.4939257 0.5577667 0.5577667 0.6446356 0.6446356 0.6609002 0.6609002 0.7372310 0.7372310 0.9238753 0.9238753 0.9526666 0.9526666 1.0674896 1.0674896 1.1030705 1.1030705 1.1213506 1.1213506 1.4179956 1.4179956 1.5172650 1.5172650 1.5344637 1.5344637 1.6347299 1.6347299 1.6945917 1.6945917 1.8047437 1.8047437 1.9190630 1.9190630 1.9657546 1.9657546 1.9795889 1.9795889 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48844 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142235 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049181 -3.3049181 -3.2771123 -3.2771123 -3.2564182 -3.2564182 -1.5118411 -1.5118411 -1.5107298 -1.5107298 -1.5075328 -1.5075328 -1.5051899 -1.5051899 -1.5044180 -1.5044180 -1.5018622 -1.5018622 -1.5010606 -1.5010606 -1.4992483 -1.4992483 -1.4985215 -1.4985215 -1.4966165 -1.4966165 -0.0660679 -0.0660679 0.0315390 0.0315390 0.2159046 0.2159046 0.3674544 0.3674544 0.4051454 0.4051454 0.4327829 0.4327829 0.4625387 0.4625387 0.4939281 0.4939281 0.5577566 0.5577566 0.6446354 0.6446354 0.6609039 0.6609039 0.7372714 0.7372714 0.9238267 0.9238267 0.9526887 0.9526887 1.0675035 1.0675035 1.1027302 1.1027302 1.1218007 1.1218007 1.4179611 1.4179611 1.5168852 1.5168852 1.5348708 1.5348708 1.6347571 1.6347571 1.6945611 1.6945611 1.8047917 1.8047917 1.9189849 1.9189849 1.9656137 1.9656137 1.9797339 1.9797339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48789 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142235 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049180 -3.3049180 -3.2771123 -3.2771123 -3.2564182 -3.2564182 -1.5118407 -1.5118407 -1.5107302 -1.5107302 -1.5075324 -1.5075324 -1.5051896 -1.5051896 -1.5044176 -1.5044176 -1.5018623 -1.5018623 -1.5010616 -1.5010616 -1.4992489 -1.4992489 -1.4985216 -1.4985216 -1.4966165 -1.4966165 -0.0661463 -0.0661463 0.0315755 0.0315755 0.2159299 0.2159299 0.3674725 0.3674725 0.4050902 0.4050902 0.4328407 0.4328407 0.4625386 0.4625386 0.4939307 0.4939307 0.5577460 0.5577460 0.6446351 0.6446351 0.6609078 0.6609078 0.7373138 0.7373138 0.9237757 0.9237757 0.9527118 0.9527118 1.0675172 1.0675172 1.1023922 1.1023922 1.1222546 1.1222546 1.4179249 1.4179249 1.5165045 1.5165045 1.5352800 1.5352800 1.6347855 1.6347855 1.6945292 1.6945292 1.8048420 1.8048420 1.9189031 1.9189031 1.9654690 1.9654690 1.9798827 1.9798827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48733 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049178 -3.3049178 -3.2771123 -3.2771123 -3.2564182 -3.2564182 -1.5118403 -1.5118403 -1.5107306 -1.5107306 -1.5075321 -1.5075321 -1.5051891 -1.5051891 -1.5044172 -1.5044172 -1.5018624 -1.5018624 -1.5010627 -1.5010627 -1.4992495 -1.4992495 -1.4985218 -1.4985218 -1.4966165 -1.4966165 -0.0662283 -0.0662283 0.0316136 0.0316136 0.2159565 0.2159565 0.3674914 0.3674914 0.4050329 0.4050329 0.4329008 0.4329008 0.4625386 0.4625386 0.4939333 0.4939333 0.5577350 0.5577350 0.6446348 0.6446348 0.6609119 0.6609119 0.7373582 0.7373582 0.9237223 0.9237223 0.9527361 0.9527361 1.0675308 1.0675308 1.1020569 1.1020569 1.1227119 1.1227119 1.4178870 1.4178870 1.5161233 1.5161233 1.5356912 1.5356912 1.6348152 1.6348152 1.6944959 1.6944959 1.8048945 1.8048945 1.9188177 1.9188177 1.9653208 1.9653208 1.9800351 1.9800351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48678 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049176 -3.3049176 -3.2771123 -3.2771123 -3.2564183 -3.2564183 -1.5118398 -1.5118398 -1.5107311 -1.5107311 -1.5075318 -1.5075318 -1.5051887 -1.5051887 -1.5044168 -1.5044168 -1.5018625 -1.5018625 -1.5010639 -1.5010639 -1.4992501 -1.4992501 -1.4985219 -1.4985219 -1.4966166 -1.4966166 -0.0663138 -0.0663138 0.0316532 0.0316532 0.2159842 0.2159842 0.3675109 0.3675109 0.4049735 0.4049735 0.4329633 0.4329633 0.4625385 0.4625385 0.4939361 0.4939361 0.5577234 0.5577234 0.6446345 0.6446345 0.6609161 0.6609161 0.7374045 0.7374045 0.9236666 0.9236666 0.9527615 0.9527615 1.0675440 1.0675440 1.1017248 1.1017248 1.1231725 1.1231725 1.4178475 1.4178475 1.5157415 1.5157415 1.5361043 1.5361043 1.6348461 1.6348461 1.6944612 1.6944612 1.8049492 1.8049492 1.9187286 1.9187286 1.9651691 1.9651691 1.9801907 1.9801907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48623 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5142101 -6.5142101 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049174 -3.3049174 -3.2771123 -3.2771123 -3.2564183 -3.2564183 -1.5118393 -1.5118393 -1.5107315 -1.5107315 -1.5075314 -1.5075314 -1.5051883 -1.5051883 -1.5044164 -1.5044164 -1.5018627 -1.5018627 -1.5010651 -1.5010651 -1.4992507 -1.4992507 -1.4985221 -1.4985221 -1.4966166 -1.4966166 -0.0664027 -0.0664027 0.0316943 0.0316943 0.2160131 0.2160131 0.3675312 0.3675312 0.4049121 0.4049121 0.4330281 0.4330281 0.4625385 0.4625385 0.4939390 0.4939390 0.5577114 0.5577114 0.6446342 0.6446342 0.6609206 0.6609206 0.7374528 0.7374528 0.9236084 0.9236084 0.9527882 0.9527882 1.0675568 1.0675568 1.1013960 1.1013960 1.1236360 1.1236360 1.4178064 1.4178064 1.5153593 1.5153593 1.5365189 1.5365189 1.6348782 1.6348782 1.6944253 1.6944253 1.8050062 1.8050062 1.9186360 1.9186360 1.9650142 1.9650142 1.9803494 1.9803494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48568 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5142100 -6.5142100 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618521 -5.7618521 -3.3049172 -3.3049172 -3.2771123 -3.2771123 -3.2564183 -3.2564183 -1.5118389 -1.5118389 -1.5107320 -1.5107320 -1.5075310 -1.5075310 -1.5051878 -1.5051878 -1.5044160 -1.5044160 -1.5018628 -1.5018628 -1.5010663 -1.5010663 -1.4992514 -1.4992514 -1.4985222 -1.4985222 -1.4966166 -1.4966166 -0.0664952 -0.0664952 0.0317370 0.0317370 0.2160433 0.2160433 0.3675520 0.3675520 0.4048487 0.4048487 0.4330951 0.4330951 0.4625384 0.4625384 0.4939420 0.4939420 0.5576989 0.5576989 0.6446339 0.6446339 0.6609252 0.6609252 0.7375030 0.7375030 0.9235479 0.9235479 0.9528159 0.9528159 1.0675689 1.0675689 1.1010710 1.1010710 1.1241024 1.1241024 1.4177636 1.4177636 1.5149770 1.5149770 1.5369352 1.5369352 1.6349114 1.6349114 1.6943881 1.6943881 1.8050654 1.8050654 1.9185398 1.9185398 1.9648564 1.9648564 1.9805110 1.9805110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48513 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142100 -6.5142100 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618521 -5.7618521 -3.3049171 -3.3049171 -3.2771124 -3.2771124 -3.2564183 -3.2564183 -1.5118384 -1.5118384 -1.5107325 -1.5107325 -1.5075306 -1.5075306 -1.5051873 -1.5051873 -1.5044155 -1.5044155 -1.5018629 -1.5018629 -1.5010676 -1.5010676 -1.4992521 -1.4992521 -1.4985224 -1.4985224 -1.4966166 -1.4966166 -0.0665911 -0.0665911 0.0317812 0.0317812 0.2160747 0.2160747 0.3675735 0.3675735 0.4047834 0.4047834 0.4331644 0.4331644 0.4625383 0.4625383 0.4939450 0.4939450 0.5576860 0.5576860 0.6446336 0.6446336 0.6609301 0.6609301 0.7375552 0.7375552 0.9234851 0.9234851 0.9528449 0.9528449 1.0675803 1.0675803 1.1007499 1.1007499 1.1245714 1.1245714 1.4177192 1.4177192 1.5145944 1.5145944 1.5373529 1.5373529 1.6349458 1.6349458 1.6943497 1.6943497 1.8051268 1.8051268 1.9184399 1.9184399 1.9646958 1.9646958 1.9806751 1.9806751 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48458 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142100 -6.5142100 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618521 -5.7618521 -3.3049169 -3.3049169 -3.2771124 -3.2771124 -3.2564183 -3.2564183 -1.5118378 -1.5118378 -1.5107331 -1.5107331 -1.5075302 -1.5075302 -1.5051868 -1.5051868 -1.5044150 -1.5044150 -1.5018631 -1.5018631 -1.5010689 -1.5010689 -1.4992528 -1.4992528 -1.4985225 -1.4985225 -1.4966166 -1.4966166 -0.0666905 -0.0666905 0.0318268 0.0318268 0.2161074 0.2161074 0.3675956 0.3675956 0.4047163 0.4047163 0.4332358 0.4332358 0.4625383 0.4625383 0.4939482 0.4939482 0.5576726 0.5576726 0.6446332 0.6446332 0.6609351 0.6609351 0.7376093 0.7376093 0.9234198 0.9234198 0.9528750 0.9528750 1.0675908 1.0675908 1.1004331 1.1004331 1.1250429 1.1250429 1.4176732 1.4176732 1.5142118 1.5142118 1.5377720 1.5377720 1.6349814 1.6349814 1.6943100 1.6943100 1.8051904 1.8051904 1.9183366 1.9183366 1.9645325 1.9645325 1.9808416 1.9808416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48403 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142233 -6.5142100 -6.5142100 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618522 -5.7618522 -3.3049166 -3.3049166 -3.2771124 -3.2771124 -3.2564183 -3.2564183 -1.5118373 -1.5118373 -1.5107336 -1.5107336 -1.5075298 -1.5075298 -1.5051863 -1.5051863 -1.5044145 -1.5044145 -1.5018632 -1.5018632 -1.5010703 -1.5010703 -1.4992535 -1.4992535 -1.4985227 -1.4985227 -1.4966166 -1.4966166 -0.0667932 -0.0667932 0.0318738 0.0318738 0.2161412 0.2161412 0.3676183 0.3676183 0.4046474 0.4046474 0.4333094 0.4333094 0.4625382 0.4625382 0.4939515 0.4939515 0.5576588 0.5576588 0.6446329 0.6446329 0.6609403 0.6609403 0.7376654 0.7376654 0.9233522 0.9233522 0.9529064 0.9529064 1.0676003 1.0676003 1.1001208 1.1001208 1.1255169 1.1255169 1.4176256 1.4176256 1.5138292 1.5138292 1.5381924 1.5381924 1.6350181 1.6350181 1.6942691 1.6942691 1.8052562 1.8052562 1.9182297 1.9182297 1.9643668 1.9643668 1.9810104 1.9810104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48348 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142232 -6.5142100 -6.5142100 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618522 -5.7618522 -3.3049164 -3.3049164 -3.2771124 -3.2771124 -3.2564184 -3.2564184 -1.5118367 -1.5118367 -1.5107342 -1.5107342 -1.5075293 -1.5075293 -1.5051858 -1.5051858 -1.5044140 -1.5044140 -1.5018634 -1.5018634 -1.5010717 -1.5010717 -1.4992543 -1.4992543 -1.4985229 -1.4985229 -1.4966167 -1.4966167 -0.0668994 -0.0668994 0.0319223 0.0319223 0.2161764 0.2161764 0.3676415 0.3676415 0.4045768 0.4045768 0.4333850 0.4333850 0.4625380 0.4625380 0.4939549 0.4939549 0.5576445 0.5576445 0.6446325 0.6446325 0.6609457 0.6609457 0.7377234 0.7377234 0.9232822 0.9232822 0.9529389 0.9529389 1.0676085 1.0676085 1.0998133 1.0998133 1.1259931 1.1259931 1.4175763 1.4175763 1.5134467 1.5134467 1.5386140 1.5386140 1.6350559 1.6350559 1.6942270 1.6942270 1.8053241 1.8053241 1.9181194 1.9181194 1.9641987 1.9641987 1.9811811 1.9811811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48293 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142232 -6.5142099 -6.5142099 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618522 -5.7618522 -3.3049162 -3.3049162 -3.2771124 -3.2771124 -3.2564184 -3.2564184 -1.5118362 -1.5118362 -1.5107348 -1.5107348 -1.5075289 -1.5075289 -1.5051852 -1.5051852 -1.5044135 -1.5044135 -1.5018636 -1.5018636 -1.5010732 -1.5010732 -1.4992551 -1.4992551 -1.4985231 -1.4985231 -1.4966167 -1.4966167 -0.0670090 -0.0670090 0.0319722 0.0319722 0.2162128 0.2162128 0.3676652 0.3676652 0.4045045 0.4045045 0.4334628 0.4334628 0.4625379 0.4625379 0.4939584 0.4939584 0.5576297 0.5576297 0.6446321 0.6446321 0.6609513 0.6609513 0.7377833 0.7377833 0.9232099 0.9232099 0.9529727 0.9529727 1.0676155 1.0676155 1.0995109 1.0995109 1.1264716 1.1264716 1.4175255 1.4175255 1.5130643 1.5130643 1.5390369 1.5390369 1.6350948 1.6350948 1.6941838 1.6941838 1.8053942 1.8053942 1.9180056 1.9180056 1.9640284 1.9640284 1.9813537 1.9813537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48238 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142232 -6.5142099 -6.5142099 -6.5119875 -6.5119875 -6.5116520 -6.5116520 -6.5045666 -6.5045666 -6.5044863 -6.5044863 -5.7618522 -5.7618522 -3.3049160 -3.3049160 -3.2771124 -3.2771124 -3.2564184 -3.2564184 -1.5118356 -1.5118356 -1.5107354 -1.5107354 -1.5075284 -1.5075284 -1.5051846 -1.5051846 -1.5044129 -1.5044129 -1.5018637 -1.5018637 -1.5010748 -1.5010748 -1.4992559 -1.4992559 -1.4985232 -1.4985232 -1.4966167 -1.4966167 -0.0671219 -0.0671219 0.0320235 0.0320235 0.2162504 0.2162504 0.3676895 0.3676895 0.4044306 0.4044306 0.4335425 0.4335425 0.4625378 0.4625378 0.4939619 0.4939619 0.5576145 0.5576145 0.6446317 0.6446317 0.6609571 0.6609571 0.7378452 0.7378452 0.9231352 0.9231352 0.9530077 0.9530077 1.0676209 1.0676209 1.0992137 1.0992137 1.1269521 1.1269521 1.4174730 1.4174730 1.5126820 1.5126820 1.5394608 1.5394608 1.6351348 1.6351348 1.6941394 1.6941394 1.8054664 1.8054664 1.9178883 1.9178883 1.9638560 1.9638560 1.9815280 1.9815280 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48183 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142051 -6.5142051 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618521 -5.7618521 -3.3049145 -3.3049145 -3.2771123 -3.2771123 -3.2564178 -3.2564178 -1.5118004 -1.5118004 -1.5107142 -1.5107142 -1.5075157 -1.5075157 -1.5051562 -1.5051562 -1.5043440 -1.5043440 -1.5018104 -1.5018104 -1.5010705 -1.5010705 -1.4992509 -1.4992509 -1.4985086 -1.4985086 -1.4966106 -1.4966106 -0.0672371 -0.0672371 0.0320768 0.0320768 0.2162897 0.2162897 0.3677146 0.3677146 0.4043572 0.4043572 0.4336246 0.4336246 0.4625522 0.4625522 0.4939680 0.4939680 0.5576001 0.5576001 0.6446344 0.6446344 0.6609643 0.6609643 0.7379119 0.7379119 0.9230592 0.9230592 0.9530471 0.9530471 1.0676300 1.0676300 1.0989236 1.0989236 1.1274374 1.1274374 1.4174209 1.4174209 1.5123293 1.5123293 1.5398894 1.5398894 1.6352030 1.6352030 1.6941308 1.6941308 1.8055947 1.8055947 1.9177810 1.9177810 1.9636936 1.9636936 1.9817135 1.9817135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48128 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142050 -6.5142050 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618522 -5.7618522 -3.3049143 -3.3049143 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5117999 -1.5117999 -1.5107148 -1.5107148 -1.5075153 -1.5075153 -1.5051556 -1.5051556 -1.5043436 -1.5043436 -1.5018107 -1.5018107 -1.5010721 -1.5010721 -1.4992517 -1.4992517 -1.4985089 -1.4985089 -1.4966107 -1.4966107 -0.0673567 -0.0673567 0.0321307 0.0321307 0.2163299 0.2163299 0.3677397 0.3677397 0.4042804 0.4042804 0.4337082 0.4337082 0.4625520 0.4625520 0.4939717 0.4939717 0.5575841 0.5575841 0.6446340 0.6446340 0.6609705 0.6609705 0.7379776 0.7379776 0.9229797 0.9229797 0.9530846 0.9530846 1.0676319 1.0676319 1.0986377 1.0986377 1.1279218 1.1279218 1.4173653 1.4173653 1.5119475 1.5119475 1.5403156 1.5403156 1.6352451 1.6352451 1.6940838 1.6940838 1.8056714 1.8056714 1.9176569 1.9176569 1.9635175 1.9635175 1.9818906 1.9818906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48073 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142050 -6.5142050 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618522 -5.7618522 -3.3049140 -3.3049140 -3.2771124 -3.2771124 -3.2564178 -3.2564178 -1.5117993 -1.5117993 -1.5107155 -1.5107155 -1.5075148 -1.5075148 -1.5051551 -1.5051551 -1.5043431 -1.5043431 -1.5018110 -1.5018110 -1.5010738 -1.5010738 -1.4992526 -1.4992526 -1.4985092 -1.4985092 -1.4966107 -1.4966107 -0.0674796 -0.0674796 0.0321860 0.0321860 0.2163714 0.2163714 0.3677653 0.3677653 0.4042021 0.4042021 0.4337937 0.4337937 0.4625518 0.4625518 0.4939755 0.4939755 0.5575676 0.5575676 0.6446335 0.6446335 0.6609768 0.6609768 0.7380453 0.7380453 0.9228979 0.9228979 0.9531233 0.9531233 1.0676318 1.0676318 1.0983578 1.0983578 1.1284082 1.1284082 1.4173081 1.4173081 1.5115660 1.5115660 1.5407427 1.5407427 1.6352882 1.6352882 1.6940357 1.6940357 1.8057502 1.8057502 1.9175295 1.9175295 1.9633395 1.9633395 1.9820689 1.9820689 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.48018 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142050 -6.5142050 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618522 -5.7618522 -3.3049138 -3.3049138 -3.2771124 -3.2771124 -3.2564179 -3.2564179 -1.5117987 -1.5117987 -1.5107162 -1.5107162 -1.5075143 -1.5075143 -1.5051545 -1.5051545 -1.5043426 -1.5043426 -1.5018112 -1.5018112 -1.5010755 -1.5010755 -1.4992535 -1.4992535 -1.4985094 -1.4985094 -1.4966107 -1.4966107 -0.0676057 -0.0676057 0.0322425 0.0322425 0.2164142 0.2164142 0.3677913 0.3677913 0.4041226 0.4041226 0.4338811 0.4338811 0.4625516 0.4625516 0.4939794 0.4939794 0.5575507 0.5575507 0.6446331 0.6446331 0.6609834 0.6609834 0.7381148 0.7381148 0.9228138 0.9228138 0.9531633 0.9531633 1.0676294 1.0676294 1.0980841 1.0980841 1.1288963 1.1288963 1.4172494 1.4172494 1.5111848 1.5111848 1.5411708 1.5411708 1.6353323 1.6353323 1.6939867 1.6939867 1.8058310 1.8058310 1.9173987 1.9173987 1.9631599 1.9631599 1.9822483 1.9822483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47963 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142050 -6.5142050 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618522 -5.7618522 -3.3049135 -3.3049135 -3.2771124 -3.2771124 -3.2564179 -3.2564179 -1.5117981 -1.5117981 -1.5107170 -1.5107170 -1.5075137 -1.5075137 -1.5051539 -1.5051539 -1.5043421 -1.5043421 -1.5018115 -1.5018115 -1.5010773 -1.5010773 -1.4992545 -1.4992545 -1.4985097 -1.4985097 -1.4966108 -1.4966108 -0.0677352 -0.0677352 0.0323003 0.0323003 0.2164582 0.2164582 0.3678177 0.3678177 0.4040418 0.4040418 0.4339703 0.4339703 0.4625513 0.4625513 0.4939834 0.4939834 0.5575334 0.5575334 0.6446326 0.6446326 0.6609902 0.6609902 0.7381863 0.7381863 0.9227273 0.9227273 0.9532045 0.9532045 1.0676246 1.0676246 1.0978168 1.0978168 1.1293862 1.1293862 1.4171891 1.4171891 1.5108040 1.5108040 1.5415999 1.5415999 1.6353774 1.6353774 1.6939366 1.6939366 1.8059139 1.8059139 1.9172645 1.9172645 1.9629787 1.9629787 1.9824286 1.9824286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3183.385 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47907 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142049 -6.5142049 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044845 -6.5044845 -5.7618522 -5.7618522 -3.3049132 -3.3049132 -3.2771125 -3.2771125 -3.2564179 -3.2564179 -1.5117974 -1.5117974 -1.5107177 -1.5107177 -1.5075132 -1.5075132 -1.5051532 -1.5051532 -1.5043416 -1.5043416 -1.5018118 -1.5018118 -1.5010791 -1.5010791 -1.4992555 -1.4992555 -1.4985100 -1.4985100 -1.4966108 -1.4966108 -0.0678678 -0.0678678 0.0323593 0.0323593 0.2165036 0.2165036 0.3678444 0.3678444 0.4039598 0.4039598 0.4340613 0.4340613 0.4625511 0.4625511 0.4939875 0.4939875 0.5575156 0.5575156 0.6446321 0.6446321 0.6609972 0.6609972 0.7382597 0.7382597 0.9226385 0.9226385 0.9532470 0.9532470 1.0676172 1.0676172 1.0975562 1.0975562 1.1298778 1.1298778 1.4171272 1.4171272 1.5104235 1.5104235 1.5420299 1.5420299 1.6354234 1.6354234 1.6938856 1.6938856 1.8059988 1.8059988 1.9171272 1.9171272 1.9627960 1.9627960 1.9826097 1.9826097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47852 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142049 -6.5142049 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044846 -6.5044846 -5.7618522 -5.7618522 -3.3049129 -3.3049129 -3.2771125 -3.2771125 -3.2564179 -3.2564179 -1.5117967 -1.5117967 -1.5107185 -1.5107185 -1.5075126 -1.5075126 -1.5051526 -1.5051526 -1.5043411 -1.5043411 -1.5018121 -1.5018121 -1.5010810 -1.5010810 -1.4992565 -1.4992565 -1.4985103 -1.4985103 -1.4966109 -1.4966109 -0.0680037 -0.0680037 0.0324195 0.0324195 0.2165502 0.2165502 0.3678713 0.3678713 0.4038767 0.4038767 0.4341539 0.4341539 0.4625508 0.4625508 0.4939917 0.4939917 0.5574975 0.5574975 0.6446316 0.6446316 0.6610044 0.6610044 0.7383350 0.7383350 0.9225473 0.9225473 0.9532908 0.9532908 1.0676070 1.0676070 1.0973025 1.0973025 1.1303710 1.1303710 1.4170638 1.4170638 1.5100434 1.5100434 1.5424608 1.5424608 1.6354703 1.6354703 1.6938337 1.6938337 1.8060858 1.8060858 1.9169865 1.9169865 1.9626118 1.9626118 1.9827914 1.9827914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47797 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142049 -6.5142049 -6.5119867 -6.5119867 -6.5116516 -6.5116516 -6.5045649 -6.5045649 -6.5044846 -6.5044846 -5.7618522 -5.7618522 -3.3049126 -3.3049126 -3.2771125 -3.2771125 -3.2564180 -3.2564180 -1.5117961 -1.5117961 -1.5107193 -1.5107193 -1.5075121 -1.5075121 -1.5051519 -1.5051519 -1.5043405 -1.5043405 -1.5018124 -1.5018124 -1.5010829 -1.5010829 -1.4992575 -1.4992575 -1.4985106 -1.4985106 -1.4966109 -1.4966109 -0.0681427 -0.0681427 0.0324809 0.0324809 0.2165982 0.2165982 0.3678986 0.3678986 0.4037926 0.4037926 0.4342483 0.4342483 0.4625505 0.4625505 0.4939959 0.4939959 0.5574789 0.5574789 0.6446311 0.6446311 0.6610118 0.6610118 0.7384122 0.7384122 0.9224538 0.9224538 0.9533360 0.9533360 1.0675939 1.0675939 1.0970560 1.0970560 1.1308658 1.1308658 1.4169989 1.4169989 1.5096637 1.5096637 1.5428926 1.5428926 1.6355182 1.6355182 1.6937809 1.6937809 1.8061747 1.8061747 1.9168426 1.9168426 1.9624263 1.9624263 1.9829737 1.9829737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47742 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142213 -6.5142213 -6.5142090 -6.5142090 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044857 -6.5044857 -5.7618525 -5.7618525 -3.3049134 -3.3049134 -3.2771129 -3.2771129 -3.2564181 -3.2564181 -1.5117978 -1.5117978 -1.5107286 -1.5107286 -1.5076038 -1.5076038 -1.5051515 -1.5051515 -1.5043636 -1.5043636 -1.5018158 -1.5018158 -1.5010882 -1.5010882 -1.4992625 -1.4992625 -1.4985472 -1.4985472 -1.4966114 -1.4966114 -0.0682854 -0.0682854 0.0325434 0.0325434 0.2166464 0.2166464 0.3679250 0.3679250 0.4037065 0.4037065 0.4343433 0.4343433 0.4625461 0.4625461 0.4939977 0.4939977 0.5574595 0.5574595 0.6446264 0.6446264 0.6610128 0.6610128 0.7384859 0.7384859 0.9223575 0.9223575 0.9533818 0.9533818 1.0675742 1.0675742 1.0968132 1.0968132 1.1313618 1.1313618 1.4169320 1.4169320 1.5092833 1.5092833 1.5433150 1.5433150 1.6355478 1.6355478 1.6937241 1.6937241 1.8062159 1.8062159 1.9166903 1.9166903 1.9622252 1.9622252 1.9831412 1.9831412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47687 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142212 -6.5142089 -6.5142089 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618525 -5.7618525 -3.3049131 -3.3049131 -3.2771129 -3.2771129 -3.2564181 -3.2564181 -1.5117970 -1.5117970 -1.5107294 -1.5107294 -1.5076034 -1.5076034 -1.5051508 -1.5051508 -1.5043631 -1.5043631 -1.5018161 -1.5018161 -1.5010902 -1.5010902 -1.4992636 -1.4992636 -1.4985476 -1.4985476 -1.4966115 -1.4966115 -0.0684307 -0.0684307 0.0326070 0.0326070 0.2166971 0.2166971 0.3679526 0.3679526 0.4036206 0.4036206 0.4344409 0.4344409 0.4625458 0.4625458 0.4940020 0.4940020 0.5574402 0.5574402 0.6446258 0.6446258 0.6610206 0.6610206 0.7385669 0.7385669 0.9222593 0.9222593 0.9534295 0.9534295 1.0675544 1.0675544 1.0965817 1.0965817 1.1318597 1.1318597 1.4168640 1.4168640 1.5089045 1.5089045 1.5437484 1.5437484 1.6355973 1.6355973 1.6936695 1.6936695 1.8063089 1.8063089 1.9165400 1.9165400 1.9620368 1.9620368 1.9833239 1.9833239 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47632 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142212 -6.5142089 -6.5142089 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618525 -5.7618525 -3.3049128 -3.3049128 -3.2771129 -3.2771129 -3.2564182 -3.2564182 -1.5117963 -1.5117963 -1.5107302 -1.5107302 -1.5076029 -1.5076029 -1.5051500 -1.5051500 -1.5043625 -1.5043625 -1.5018165 -1.5018165 -1.5010923 -1.5010923 -1.4992647 -1.4992647 -1.4985480 -1.4985480 -1.4966115 -1.4966115 -0.0685792 -0.0685792 0.0326718 0.0326718 0.2167490 0.2167490 0.3679804 0.3679804 0.4035338 0.4035338 0.4345401 0.4345401 0.4625454 0.4625454 0.4940065 0.4940065 0.5574204 0.5574204 0.6446253 0.6446253 0.6610286 0.6610286 0.7386497 0.7386497 0.9221588 0.9221588 0.9534785 0.9534785 1.0675310 1.0675310 1.0963579 1.0963579 1.1323591 1.1323591 1.4167945 1.4167945 1.5085261 1.5085261 1.5441826 1.5441826 1.6356477 1.6356477 1.6936141 1.6936141 1.8064038 1.8064038 1.9163866 1.9163866 1.9618472 1.9618472 1.9835069 1.9835069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47577 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142211 -6.5142089 -6.5142089 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618525 -5.7618525 -3.3049125 -3.3049125 -3.2771130 -3.2771130 -3.2564182 -3.2564182 -1.5117956 -1.5117956 -1.5107311 -1.5107311 -1.5076025 -1.5076025 -1.5051493 -1.5051493 -1.5043620 -1.5043620 -1.5018168 -1.5018168 -1.5010944 -1.5010944 -1.4992658 -1.4992658 -1.4985484 -1.4985484 -1.4966115 -1.4966115 -0.0687307 -0.0687307 0.0327376 0.0327376 0.2168023 0.2168023 0.3680083 0.3680083 0.4034463 0.4034463 0.4346408 0.4346408 0.4625450 0.4625450 0.4940110 0.4940110 0.5574002 0.5574002 0.6446247 0.6446247 0.6610368 0.6610368 0.7387345 0.7387345 0.9220560 0.9220560 0.9535289 0.9535289 1.0675038 1.0675038 1.0961422 1.0961422 1.1328600 1.1328600 1.4167235 1.4167235 1.5081482 1.5081482 1.5446177 1.5446177 1.6356989 1.6356989 1.6935580 1.6935580 1.8065006 1.8065006 1.9162301 1.9162301 1.9616565 1.9616565 1.9836898 1.9836898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47522 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142211 -6.5142088 -6.5142088 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618525 -5.7618525 -3.3049121 -3.3049121 -3.2771130 -3.2771130 -3.2564182 -3.2564182 -1.5117948 -1.5117948 -1.5107320 -1.5107320 -1.5076021 -1.5076021 -1.5051485 -1.5051485 -1.5043614 -1.5043614 -1.5018172 -1.5018172 -1.5010965 -1.5010965 -1.4992670 -1.4992670 -1.4985488 -1.4985488 -1.4966116 -1.4966116 -0.0688853 -0.0688853 0.0328044 0.0328044 0.2168570 0.2168570 0.3680362 0.3680362 0.4033581 0.4033581 0.4347430 0.4347430 0.4625446 0.4625446 0.4940156 0.4940156 0.5573796 0.5573796 0.6446241 0.6446241 0.6610452 0.6610452 0.7388212 0.7388212 0.9219509 0.9219509 0.9535806 0.9535806 1.0674727 1.0674727 1.0959347 1.0959347 1.1333623 1.1333623 1.4166510 1.4166510 1.5077708 1.5077708 1.5450535 1.5450535 1.6357509 1.6357509 1.6935012 1.6935012 1.8065993 1.8065993 1.9160705 1.9160705 1.9614646 1.9614646 1.9838727 1.9838727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47467 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142211 -6.5142088 -6.5142088 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618525 -5.7618525 -3.3049118 -3.3049118 -3.2771130 -3.2771130 -3.2564183 -3.2564183 -1.5117940 -1.5117940 -1.5107329 -1.5107329 -1.5076016 -1.5076016 -1.5051478 -1.5051478 -1.5043608 -1.5043608 -1.5018175 -1.5018175 -1.5010987 -1.5010987 -1.4992682 -1.4992682 -1.4985492 -1.4985492 -1.4966116 -1.4966116 -0.0690429 -0.0690429 0.0328723 0.0328723 0.2169131 0.2169131 0.3680642 0.3680642 0.4032693 0.4032693 0.4348466 0.4348466 0.4625441 0.4625441 0.4940202 0.4940202 0.5573587 0.5573587 0.6446235 0.6446235 0.6610539 0.6610539 0.7389097 0.7389097 0.9218435 0.9218435 0.9536336 0.9536336 1.0674374 1.0674374 1.0957356 1.0957356 1.1338660 1.1338660 1.4165771 1.4165771 1.5073938 1.5073938 1.5454901 1.5454901 1.6358035 1.6358035 1.6934437 1.6934437 1.8066999 1.8066999 1.9159079 1.9159079 1.9612716 1.9612716 1.9840554 1.9840554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47412 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142210 -6.5142088 -6.5142088 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044858 -6.5044858 -5.7618526 -5.7618526 -3.3049115 -3.3049115 -3.2771131 -3.2771131 -3.2564183 -3.2564183 -1.5117932 -1.5117932 -1.5107338 -1.5107338 -1.5076011 -1.5076011 -1.5051470 -1.5051470 -1.5043602 -1.5043602 -1.5018179 -1.5018179 -1.5011009 -1.5011009 -1.4992694 -1.4992694 -1.4985496 -1.4985496 -1.4966117 -1.4966117 -0.0692036 -0.0692036 0.0329411 0.0329411 0.2169705 0.2169705 0.3680922 0.3680922 0.4031800 0.4031800 0.4349516 0.4349516 0.4625436 0.4625436 0.4940249 0.4940249 0.5573374 0.5573374 0.6446229 0.6446229 0.6610627 0.6610627 0.7390001 0.7390001 0.9217338 0.9217338 0.9536880 0.9536880 1.0673978 1.0673978 1.0955451 1.0955451 1.1343710 1.1343710 1.4165016 1.4165016 1.5070174 1.5070174 1.5459275 1.5459275 1.6358569 1.6358569 1.6933856 1.6933856 1.8068023 1.8068023 1.9157423 1.9157423 1.9610776 1.9610776 1.9842377 1.9842377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47357 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142210 -6.5142087 -6.5142087 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044859 -6.5044859 -5.7618526 -5.7618526 -3.3049111 -3.3049111 -3.2771131 -3.2771131 -3.2564183 -3.2564183 -1.5117923 -1.5117923 -1.5107347 -1.5107347 -1.5076006 -1.5076006 -1.5051462 -1.5051462 -1.5043596 -1.5043596 -1.5018182 -1.5018182 -1.5011032 -1.5011032 -1.4992706 -1.4992706 -1.4985500 -1.4985500 -1.4966117 -1.4966117 -0.0693672 -0.0693672 0.0330109 0.0330109 0.2170293 0.2170293 0.3681201 0.3681201 0.4030903 0.4030903 0.4350581 0.4350581 0.4625431 0.4625431 0.4940297 0.4940297 0.5573157 0.5573157 0.6446222 0.6446222 0.6610718 0.6610718 0.7390924 0.7390924 0.9216218 0.9216218 0.9537438 0.9537438 1.0673537 1.0673537 1.0953635 1.0953635 1.1348773 1.1348773 1.4164247 1.4164247 1.5066414 1.5066414 1.5463657 1.5463657 1.6359110 1.6359110 1.6933269 1.6933269 1.8069066 1.8069066 1.9155736 1.9155736 1.9608827 1.9608827 1.9844197 1.9844197 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47302 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142210 -6.5142210 -6.5142087 -6.5142087 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044859 -6.5044859 -5.7618526 -5.7618526 -3.3049108 -3.3049108 -3.2771131 -3.2771131 -3.2564183 -3.2564183 -1.5117915 -1.5117915 -1.5107357 -1.5107357 -1.5076001 -1.5076001 -1.5051453 -1.5051453 -1.5043589 -1.5043589 -1.5018186 -1.5018186 -1.5011055 -1.5011055 -1.4992719 -1.4992719 -1.4985504 -1.4985504 -1.4966117 -1.4966117 -0.0695338 -0.0695338 0.0330816 0.0330816 0.2170894 0.2170894 0.3681479 0.3681479 0.4030001 0.4030001 0.4351658 0.4351658 0.4625426 0.4625426 0.4940345 0.4940345 0.5572936 0.5572936 0.6446216 0.6446216 0.6610811 0.6610811 0.7391865 0.7391865 0.9215075 0.9215075 0.9538009 0.9538009 1.0673049 1.0673049 1.0951908 1.0951908 1.1353850 1.1353850 1.4163463 1.4163463 1.5062660 1.5062660 1.5468046 1.5468046 1.6359658 1.6359658 1.6932677 1.6932677 1.8070127 1.8070127 1.9154020 1.9154020 1.9606867 1.9606867 1.9846010 1.9846010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47247 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142209 -6.5142209 -6.5142087 -6.5142087 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044859 -6.5044859 -5.7618526 -5.7618526 -3.3049104 -3.3049104 -3.2771132 -3.2771132 -3.2564184 -3.2564184 -1.5117906 -1.5117906 -1.5107366 -1.5107366 -1.5075996 -1.5075996 -1.5051445 -1.5051445 -1.5043582 -1.5043582 -1.5018190 -1.5018190 -1.5011079 -1.5011079 -1.4992732 -1.4992732 -1.4985508 -1.4985508 -1.4966118 -1.4966118 -0.0697033 -0.0697033 0.0331532 0.0331532 0.2171510 0.2171510 0.3681756 0.3681756 0.4029097 0.4029097 0.4352749 0.4352749 0.4625420 0.4625420 0.4940394 0.4940394 0.5572712 0.5572712 0.6446209 0.6446209 0.6610906 0.6610906 0.7392825 0.7392825 0.9213910 0.9213910 0.9538593 0.9538593 1.0672512 1.0672512 1.0950273 1.0950273 1.1358939 1.1358939 1.4162665 1.4162665 1.5058911 1.5058911 1.5472442 1.5472442 1.6360211 1.6360211 1.6932080 1.6932080 1.8071207 1.8071207 1.9152275 1.9152275 1.9604898 1.9604898 1.9847818 1.9847818 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47192 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142209 -6.5142209 -6.5142086 -6.5142086 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044859 -6.5044859 -5.7618527 -5.7618527 -3.3049100 -3.3049100 -3.2771132 -3.2771132 -3.2564184 -3.2564184 -1.5117897 -1.5117897 -1.5107376 -1.5107376 -1.5075990 -1.5075990 -1.5051436 -1.5051436 -1.5043576 -1.5043576 -1.5018194 -1.5018194 -1.5011103 -1.5011103 -1.4992745 -1.4992745 -1.4985512 -1.4985512 -1.4966118 -1.4966118 -0.0698758 -0.0698758 0.0332257 0.0332257 0.2172140 0.2172140 0.3682031 0.3682031 0.4028190 0.4028190 0.4353853 0.4353853 0.4625414 0.4625414 0.4940444 0.4940444 0.5572484 0.5572484 0.6446203 0.6446203 0.6611003 0.6611003 0.7393804 0.7393804 0.9212722 0.9212722 0.9539192 0.9539192 1.0671926 1.0671926 1.0948732 1.0948732 1.1364040 1.1364040 1.4161853 1.4161853 1.5055167 1.5055167 1.5476845 1.5476845 1.6360771 1.6360771 1.6931478 1.6931478 1.8072303 1.8072303 1.9150501 1.9150501 1.9602920 1.9602920 1.9849617 1.9849617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47137 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142208 -6.5142086 -6.5142086 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044859 -6.5044859 -5.7618527 -5.7618527 -3.3049097 -3.3049097 -3.2771132 -3.2771132 -3.2564184 -3.2564184 -1.5117888 -1.5117888 -1.5107387 -1.5107387 -1.5075985 -1.5075985 -1.5051428 -1.5051428 -1.5043569 -1.5043569 -1.5018198 -1.5018198 -1.5011128 -1.5011128 -1.4992758 -1.4992758 -1.4985516 -1.4985516 -1.4966119 -1.4966119 -0.0700511 -0.0700511 0.0332990 0.0332990 0.2172784 0.2172784 0.3682304 0.3682304 0.4027282 0.4027282 0.4354969 0.4354969 0.4625408 0.4625408 0.4940494 0.4940494 0.5572253 0.5572253 0.6446196 0.6446196 0.6611103 0.6611103 0.7394801 0.7394801 0.9211511 0.9211511 0.9539804 0.9539804 1.0671288 1.0671288 1.0947285 1.0947285 1.1369154 1.1369154 1.4161026 1.4161026 1.5051429 1.5051429 1.5481256 1.5481256 1.6361336 1.6361336 1.6930871 1.6930871 1.8073418 1.8073418 1.9148698 1.9148698 1.9600933 1.9600933 1.9851407 1.9851407 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47081 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142208 -6.5142208 -6.5142085 -6.5142085 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044860 -6.5044860 -5.7618527 -5.7618527 -3.3049093 -3.3049093 -3.2771133 -3.2771133 -3.2564185 -3.2564185 -1.5117879 -1.5117879 -1.5107397 -1.5107397 -1.5075979 -1.5075979 -1.5051419 -1.5051419 -1.5043561 -1.5043561 -1.5018202 -1.5018202 -1.5011153 -1.5011153 -1.4992772 -1.4992772 -1.4985520 -1.4985520 -1.4966119 -1.4966119 -0.0702292 -0.0702292 0.0333730 0.0333730 0.2173442 0.2173442 0.3682573 0.3682573 0.4026374 0.4026374 0.4356097 0.4356097 0.4625401 0.4625401 0.4940544 0.4940544 0.5572018 0.5572018 0.6446189 0.6446189 0.6611205 0.6611205 0.7395817 0.7395817 0.9210279 0.9210279 0.9540430 0.9540430 1.0670598 1.0670598 1.0945934 1.0945934 1.1374280 1.1374280 1.4160185 1.4160185 1.5047695 1.5047695 1.5485673 1.5485673 1.6361906 1.6361906 1.6930261 1.6930261 1.8074550 1.8074550 1.9146866 1.9146866 1.9598937 1.9598937 1.9853187 1.9853187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.47026 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142207 -6.5142085 -6.5142085 -6.5119868 -6.5119868 -6.5116539 -6.5116539 -6.5045650 -6.5045650 -6.5044860 -6.5044860 -5.7618527 -5.7618527 -3.3049089 -3.3049089 -3.2771133 -3.2771133 -3.2564185 -3.2564185 -1.5117870 -1.5117870 -1.5107407 -1.5107407 -1.5075973 -1.5075973 -1.5051409 -1.5051409 -1.5043554 -1.5043554 -1.5018206 -1.5018206 -1.5011179 -1.5011179 -1.4992786 -1.4992786 -1.4985524 -1.4985524 -1.4966120 -1.4966120 -0.0704102 -0.0704102 0.0334479 0.0334479 0.2174115 0.2174115 0.3682840 0.3682840 0.4025465 0.4025465 0.4357236 0.4357236 0.4625394 0.4625394 0.4940595 0.4940595 0.5571780 0.5571780 0.6446181 0.6446181 0.6611309 0.6611309 0.7396851 0.7396851 0.9209023 0.9209023 0.9541070 0.9541070 1.0669853 1.0669853 1.0944681 1.0944681 1.1379418 1.1379418 1.4159330 1.4159330 1.5043968 1.5043968 1.5490098 1.5490098 1.6362482 1.6362482 1.6929648 1.6929648 1.8075699 1.8075699 1.9145007 1.9145007 1.9596933 1.9596933 1.9854956 1.9854956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46971 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142207 -6.5142085 -6.5142085 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044860 -6.5044860 -5.7618527 -5.7618527 -3.3049085 -3.3049085 -3.2771134 -3.2771134 -3.2564185 -3.2564185 -1.5117860 -1.5117860 -1.5107418 -1.5107418 -1.5075967 -1.5075967 -1.5051400 -1.5051400 -1.5043546 -1.5043546 -1.5018210 -1.5018210 -1.5011205 -1.5011205 -1.4992800 -1.4992800 -1.4985529 -1.4985529 -1.4966120 -1.4966120 -0.0705940 -0.0705940 0.0335235 0.0335235 0.2174802 0.2174802 0.3683103 0.3683103 0.4024557 0.4024557 0.4358387 0.4358387 0.4625386 0.4625386 0.4940646 0.4940646 0.5571539 0.5571539 0.6446174 0.6446174 0.6611415 0.6611415 0.7397903 0.7397903 0.9207746 0.9207746 0.9541723 0.9541723 1.0669054 1.0669054 1.0943527 1.0943527 1.1384568 1.1384568 1.4158461 1.4158461 1.5040245 1.5040245 1.5494530 1.5494530 1.6363061 1.6363061 1.6929032 1.6929032 1.8076865 1.8076865 1.9143119 1.9143119 1.9594921 1.9594921 1.9856712 1.9856712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46916 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142207 -6.5142084 -6.5142084 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044860 -6.5044860 -5.7618528 -5.7618528 -3.3049081 -3.3049081 -3.2771134 -3.2771134 -3.2564186 -3.2564186 -1.5117850 -1.5117850 -1.5107429 -1.5107429 -1.5075961 -1.5075961 -1.5051391 -1.5051391 -1.5043539 -1.5043539 -1.5018214 -1.5018214 -1.5011231 -1.5011231 -1.4992815 -1.4992815 -1.4985533 -1.4985533 -1.4966121 -1.4966121 -0.0707806 -0.0707806 0.0335998 0.0335998 0.2175504 0.2175504 0.3683362 0.3683362 0.4023651 0.4023651 0.4359550 0.4359550 0.4625378 0.4625378 0.4940698 0.4940698 0.5571294 0.5571294 0.6446166 0.6446166 0.6611524 0.6611524 0.7398974 0.7398974 0.9206446 0.9206446 0.9542391 0.9542391 1.0668198 1.0668198 1.0942472 1.0942472 1.1389729 1.1389729 1.4157578 1.4157578 1.5036529 1.5036529 1.5498968 1.5498968 1.6363645 1.6363645 1.6928413 1.6928413 1.8078047 1.8078047 1.9141204 1.9141204 1.9592900 1.9592900 1.9858454 1.9858454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46861 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142206 -6.5142206 -6.5142084 -6.5142084 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044861 -6.5044861 -5.7618528 -5.7618528 -3.3049077 -3.3049077 -3.2771134 -3.2771134 -3.2564186 -3.2564186 -1.5117840 -1.5117840 -1.5107440 -1.5107440 -1.5075955 -1.5075955 -1.5051381 -1.5051381 -1.5043531 -1.5043531 -1.5018219 -1.5018219 -1.5011258 -1.5011258 -1.4992829 -1.4992829 -1.4985537 -1.4985537 -1.4966121 -1.4966121 -0.0709699 -0.0709699 0.0336767 0.0336767 0.2176220 0.2176220 0.3683616 0.3683616 0.4022747 0.4022747 0.4360723 0.4360723 0.4625370 0.4625370 0.4940750 0.4940750 0.5571046 0.5571046 0.6446159 0.6446159 0.6611635 0.6611635 0.7400063 0.7400063 0.9205125 0.9205125 0.9543072 0.9543072 1.0667286 1.0667286 1.0941518 1.0941518 1.1394901 1.1394901 1.4156682 1.4156682 1.5032817 1.5032817 1.5503413 1.5503413 1.6364233 1.6364233 1.6927793 1.6927793 1.8079247 1.8079247 1.9139262 1.9139262 1.9590872 1.9590872 1.9860181 1.9860181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46806 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142206 -6.5142206 -6.5142083 -6.5142083 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044861 -6.5044861 -5.7618528 -5.7618528 -3.3049073 -3.3049073 -3.2771135 -3.2771135 -3.2564187 -3.2564187 -1.5117830 -1.5117830 -1.5107452 -1.5107452 -1.5075949 -1.5075949 -1.5051371 -1.5051371 -1.5043523 -1.5043523 -1.5018223 -1.5018223 -1.5011286 -1.5011286 -1.4992844 -1.4992844 -1.4985542 -1.4985542 -1.4966122 -1.4966122 -0.0711619 -0.0711619 0.0337544 0.0337544 0.2176951 0.2176951 0.3683865 0.3683865 0.4021846 0.4021846 0.4361906 0.4361906 0.4625361 0.4625361 0.4940802 0.4940802 0.5570795 0.5570795 0.6446151 0.6446151 0.6611748 0.6611748 0.7401170 0.7401170 0.9203781 0.9203781 0.9543768 0.9543768 1.0666315 1.0666315 1.0940665 1.0940665 1.1400084 1.1400084 1.4155771 1.4155771 1.5029112 1.5029112 1.5507865 1.5507865 1.6364824 1.6364824 1.6927171 1.6927171 1.8080462 1.8080462 1.9137294 1.9137294 1.9588836 1.9588836 1.9861891 1.9861891 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46751 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142205 -6.5142083 -6.5142083 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044861 -6.5044861 -5.7618528 -5.7618528 -3.3049069 -3.3049069 -3.2771135 -3.2771135 -3.2564187 -3.2564187 -1.5117819 -1.5117819 -1.5107463 -1.5107463 -1.5075942 -1.5075942 -1.5051361 -1.5051361 -1.5043515 -1.5043515 -1.5018227 -1.5018227 -1.5011314 -1.5011314 -1.4992860 -1.4992860 -1.4985546 -1.4985546 -1.4966122 -1.4966122 -0.0713566 -0.0713566 0.0338326 0.0338326 0.2177696 0.2177696 0.3684107 0.3684107 0.4020949 0.4020949 0.4363100 0.4363100 0.4625352 0.4625352 0.4940855 0.4940855 0.5570541 0.5570541 0.6446143 0.6446143 0.6611864 0.6611864 0.7402295 0.7402295 0.9202416 0.9202416 0.9544478 0.9544478 1.0665287 1.0665287 1.0939914 1.0939914 1.1405278 1.1405278 1.4154848 1.4154848 1.5025412 1.5025412 1.5512323 1.5512323 1.6365419 1.6365419 1.6926548 1.6926548 1.8081693 1.8081693 1.9135298 1.9135298 1.9586792 1.9586792 1.9863583 1.9863583 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46696 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142205 -6.5142205 -6.5142082 -6.5142082 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044861 -6.5044861 -5.7618529 -5.7618529 -3.3049064 -3.3049064 -3.2771135 -3.2771135 -3.2564187 -3.2564187 -1.5117809 -1.5117809 -1.5107475 -1.5107475 -1.5075935 -1.5075935 -1.5051351 -1.5051351 -1.5043506 -1.5043506 -1.5018232 -1.5018232 -1.5011342 -1.5011342 -1.4992875 -1.4992875 -1.4985551 -1.4985551 -1.4966123 -1.4966123 -0.0715539 -0.0715539 0.0339114 0.0339114 0.2178457 0.2178457 0.3684344 0.3684344 0.4020057 0.4020057 0.4364303 0.4364303 0.4625342 0.4625342 0.4940908 0.4940908 0.5570284 0.5570284 0.6446134 0.6446134 0.6611982 0.6611982 0.7403439 0.7403439 0.9201029 0.9201029 0.9545201 0.9545201 1.0664200 1.0664200 1.0939265 1.0939265 1.1410483 1.1410483 1.4153911 1.4153911 1.5021717 1.5021717 1.5516788 1.5516788 1.6366016 1.6366016 1.6925925 1.6925925 1.8082940 1.8082940 1.9133276 1.9133276 1.9584741 1.9584741 1.9865257 1.9865257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46641 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142204 -6.5142082 -6.5142082 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044861 -6.5044861 -5.7618529 -5.7618529 -3.3049060 -3.3049060 -3.2771136 -3.2771136 -3.2564188 -3.2564188 -1.5117798 -1.5117798 -1.5107487 -1.5107487 -1.5075929 -1.5075929 -1.5051340 -1.5051340 -1.5043498 -1.5043498 -1.5018236 -1.5018236 -1.5011371 -1.5011371 -1.4992891 -1.4992891 -1.4985555 -1.4985555 -1.4966123 -1.4966123 -0.0717539 -0.0717539 0.0339907 0.0339907 0.2179233 0.2179233 0.3684574 0.3684574 0.4019170 0.4019170 0.4365516 0.4365516 0.4625332 0.4625332 0.4940961 0.4940961 0.5570024 0.5570024 0.6446126 0.6446126 0.6612103 0.6612103 0.7404600 0.7404600 0.9199621 0.9199621 0.9545939 0.9545939 1.0663055 1.0663055 1.0938718 1.0938718 1.1415699 1.1415699 1.4152960 1.4152960 1.5018028 1.5018028 1.5521260 1.5521260 1.6366615 1.6366615 1.6925301 1.6925301 1.8084203 1.8084203 1.9131228 1.9131228 1.9582683 1.9582683 1.9866909 1.9866909 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46586 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142204 -6.5142081 -6.5142081 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044862 -6.5044862 -5.7618529 -5.7618529 -3.3049056 -3.3049056 -3.2771136 -3.2771136 -3.2564188 -3.2564188 -1.5117787 -1.5117787 -1.5107499 -1.5107499 -1.5075922 -1.5075922 -1.5051330 -1.5051330 -1.5043489 -1.5043489 -1.5018241 -1.5018241 -1.5011400 -1.5011400 -1.4992907 -1.4992907 -1.4985560 -1.4985560 -1.4966124 -1.4966124 -0.0719565 -0.0719565 0.0340706 0.0340706 0.2180024 0.2180024 0.3684796 0.3684796 0.4018290 0.4018290 0.4366739 0.4366739 0.4625321 0.4625321 0.4941015 0.4941015 0.5569761 0.5569761 0.6446117 0.6446117 0.6612226 0.6612226 0.7405780 0.7405780 0.9198191 0.9198191 0.9546690 0.9546690 1.0661850 1.0661850 1.0938274 1.0938274 1.1420925 1.1420925 1.4151997 1.4151997 1.5014345 1.5014345 1.5525738 1.5525738 1.6367216 1.6367216 1.6924678 1.6924678 1.8085481 1.8085481 1.9129155 1.9129155 1.9580617 1.9580617 1.9868540 1.9868540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46531 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142203 -6.5142203 -6.5142081 -6.5142081 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044862 -6.5044862 -5.7618529 -5.7618529 -3.3049051 -3.3049051 -3.2771137 -3.2771137 -3.2564188 -3.2564188 -1.5117776 -1.5117776 -1.5107511 -1.5107511 -1.5075914 -1.5075914 -1.5051319 -1.5051319 -1.5043480 -1.5043480 -1.5018246 -1.5018246 -1.5011430 -1.5011430 -1.4992924 -1.4992924 -1.4985564 -1.4985564 -1.4966124 -1.4966124 -0.0721617 -0.0721617 0.0341510 0.0341510 0.2180829 0.2180829 0.3685011 0.3685011 0.4017416 0.4017416 0.4367971 0.4367971 0.4625310 0.4625310 0.4941069 0.4941069 0.5569495 0.5569495 0.6446109 0.6446109 0.6612351 0.6612351 0.7406977 0.7406977 0.9196740 0.9196740 0.9547456 0.9547456 1.0660587 1.0660587 1.0937932 1.0937932 1.1426161 1.1426161 1.4151020 1.4151020 1.5010668 1.5010668 1.5530222 1.5530222 1.6367819 1.6367819 1.6924056 1.6924056 1.8086774 1.8086774 1.9127056 1.9127056 1.9578544 1.9578544 1.9870147 1.9870147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46476 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142203 -6.5142203 -6.5142080 -6.5142080 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044862 -6.5044862 -5.7618530 -5.7618530 -3.3049046 -3.3049046 -3.2771137 -3.2771137 -3.2564189 -3.2564189 -1.5117765 -1.5117765 -1.5107523 -1.5107523 -1.5075907 -1.5075907 -1.5051308 -1.5051308 -1.5043471 -1.5043471 -1.5018251 -1.5018251 -1.5011460 -1.5011460 -1.4992940 -1.4992940 -1.4985569 -1.4985569 -1.4966125 -1.4966125 -0.0723694 -0.0723694 0.0342318 0.0342318 0.2181651 0.2181651 0.3685217 0.3685217 0.4016550 0.4016550 0.4369211 0.4369211 0.4625299 0.4625299 0.4941123 0.4941123 0.5569226 0.5569226 0.6446100 0.6446100 0.6612479 0.6612479 0.7408192 0.7408192 0.9195268 0.9195268 0.9548236 0.9548236 1.0659265 1.0659265 1.0937692 1.0937692 1.1431408 1.1431408 1.4150031 1.4150031 1.5006996 1.5006996 1.5534713 1.5534713 1.6368423 1.6368423 1.6923436 1.6923436 1.8088082 1.8088082 1.9124932 1.9124932 1.9576465 1.9576465 1.9871729 1.9871729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46421 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142202 -6.5142202 -6.5142080 -6.5142080 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044862 -6.5044862 -5.7618530 -5.7618530 -3.3049042 -3.3049042 -3.2771138 -3.2771138 -3.2564189 -3.2564189 -1.5117753 -1.5117753 -1.5107536 -1.5107536 -1.5075900 -1.5075900 -1.5051297 -1.5051297 -1.5043462 -1.5043462 -1.5018256 -1.5018256 -1.5011491 -1.5011491 -1.4992957 -1.4992957 -1.4985574 -1.4985574 -1.4966125 -1.4966125 -0.0725797 -0.0725797 0.0343130 0.0343130 0.2182487 0.2182487 0.3685413 0.3685413 0.4015693 0.4015693 0.4370460 0.4370460 0.4625287 0.4625287 0.4941177 0.4941177 0.5568955 0.5568955 0.6446091 0.6446091 0.6612609 0.6612609 0.7409425 0.7409425 0.9193775 0.9193775 0.9549029 0.9549029 1.0657885 1.0657885 1.0937555 1.0937555 1.1436664 1.1436664 1.4149029 1.4149029 1.5003330 1.5003330 1.5539210 1.5539210 1.6369027 1.6369027 1.6922818 1.6922818 1.8089404 1.8089404 1.9122783 1.9122783 1.9574378 1.9574378 1.9873285 1.9873285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46366 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142079 -6.5142079 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044862 -6.5044862 -5.7618530 -5.7618530 -3.3049037 -3.3049037 -3.2771138 -3.2771138 -3.2564190 -3.2564190 -1.5117742 -1.5117742 -1.5107549 -1.5107549 -1.5075892 -1.5075892 -1.5051285 -1.5051285 -1.5043452 -1.5043452 -1.5018261 -1.5018261 -1.5011522 -1.5011522 -1.4992974 -1.4992974 -1.4985578 -1.4985578 -1.4966126 -1.4966126 -0.0727924 -0.0727924 0.0343947 0.0343947 0.2183340 0.2183340 0.3685601 0.3685601 0.4014845 0.4014845 0.4371717 0.4371717 0.4625274 0.4625274 0.4941231 0.4941231 0.5568681 0.5568681 0.6446081 0.6446081 0.6612742 0.6612742 0.7410676 0.7410676 0.9192261 0.9192261 0.9549837 0.9549837 1.0656447 1.0656447 1.0937518 1.0937518 1.1441930 1.1441930 1.4148014 1.4148014 1.4999670 1.4999670 1.5543713 1.5543713 1.6369632 1.6369632 1.6922202 1.6922202 1.8090741 1.8090741 1.9120609 1.9120609 1.9572285 1.9572285 1.9874812 1.9874812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46311 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142201 -6.5142079 -6.5142079 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044863 -6.5044863 -5.7618530 -5.7618530 -3.3049032 -3.3049032 -3.2771139 -3.2771139 -3.2564190 -3.2564190 -1.5117730 -1.5117730 -1.5107562 -1.5107562 -1.5075884 -1.5075884 -1.5051274 -1.5051274 -1.5043443 -1.5043443 -1.5018266 -1.5018266 -1.5011553 -1.5011553 -1.4992992 -1.4992992 -1.4985583 -1.4985583 -1.4966126 -1.4966126 -0.0730076 -0.0730076 0.0344767 0.0344767 0.2184207 0.2184207 0.3685777 0.3685777 0.4014007 0.4014007 0.4372983 0.4372983 0.4625261 0.4625261 0.4941286 0.4941286 0.5568405 0.5568405 0.6446072 0.6446072 0.6612878 0.6612878 0.7411945 0.7411945 0.9190727 0.9190727 0.9550659 0.9550659 1.0654953 1.0654953 1.0937582 1.0937582 1.1447206 1.1447206 1.4146986 1.4146986 1.4996015 1.4996015 1.5548222 1.5548222 1.6370237 1.6370237 1.6921590 1.6921590 1.8092092 1.8092092 1.9118412 1.9118412 1.9570184 1.9570184 1.9876310 1.9876310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46256 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142078 -6.5142078 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044863 -6.5044863 -5.7618531 -5.7618531 -3.3049027 -3.3049027 -3.2771139 -3.2771139 -3.2564190 -3.2564190 -1.5117718 -1.5117718 -1.5107575 -1.5107575 -1.5075876 -1.5075876 -1.5051262 -1.5051262 -1.5043433 -1.5043433 -1.5018271 -1.5018271 -1.5011585 -1.5011585 -1.4993009 -1.4993009 -1.4985588 -1.4985588 -1.4966127 -1.4966127 -0.0732253 -0.0732253 0.0345590 0.0345590 0.2185091 0.2185091 0.3685944 0.3685944 0.4013179 0.4013179 0.4374256 0.4374256 0.4625247 0.4625247 0.4941340 0.4941340 0.5568125 0.5568125 0.6446062 0.6446062 0.6613016 0.6613016 0.7413231 0.7413231 0.9189171 0.9189171 0.9551495 0.9551495 1.0653402 1.0653402 1.0937746 1.0937746 1.1452492 1.1452492 1.4145947 1.4145947 1.4992366 1.4992366 1.5552738 1.5552738 1.6370841 1.6370841 1.6920981 1.6920981 1.8093457 1.8093457 1.9116190 1.9116190 1.9568077 1.9568077 1.9877776 1.9877776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46200 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142200 -6.5142078 -6.5142078 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044863 -6.5044863 -5.7618531 -5.7618531 -3.3049022 -3.3049022 -3.2771139 -3.2771139 -3.2564191 -3.2564191 -1.5117705 -1.5117705 -1.5107589 -1.5107589 -1.5075868 -1.5075868 -1.5051250 -1.5051250 -1.5043423 -1.5043423 -1.5018276 -1.5018276 -1.5011618 -1.5011618 -1.4993027 -1.4993027 -1.4985593 -1.4985593 -1.4966127 -1.4966127 -0.0734454 -0.0734454 0.0346416 0.0346416 0.2185990 0.2185990 0.3686098 0.3686098 0.4012364 0.4012364 0.4375537 0.4375537 0.4625233 0.4625233 0.4941395 0.4941395 0.5567844 0.5567844 0.6446053 0.6446053 0.6613156 0.6613156 0.7414535 0.7414535 0.9187596 0.9187596 0.9552345 0.9552345 1.0651796 1.0651796 1.0938008 1.0938008 1.1457787 1.1457787 1.4144894 1.4144894 1.4988723 1.4988723 1.5557259 1.5557259 1.6371444 1.6371444 1.6920377 1.6920377 1.8094836 1.8094836 1.9113944 1.9113944 1.9565964 1.9565964 1.9879210 1.9879210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46145 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142199 -6.5142199 -6.5142077 -6.5142077 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044863 -6.5044863 -5.7618531 -5.7618531 -3.3049017 -3.3049017 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5117693 -1.5117693 -1.5107603 -1.5107603 -1.5075860 -1.5075860 -1.5051238 -1.5051238 -1.5043413 -1.5043413 -1.5018281 -1.5018281 -1.5011650 -1.5011650 -1.4993045 -1.4993045 -1.4985598 -1.4985598 -1.4966128 -1.4966128 -0.0736678 -0.0736678 0.0347245 0.0347245 0.2186905 0.2186905 0.3686241 0.3686241 0.4011560 0.4011560 0.4376825 0.4376825 0.4625218 0.4625218 0.4941449 0.4941449 0.5567560 0.5567560 0.6446043 0.6446043 0.6613299 0.6613299 0.7415856 0.7415856 0.9186000 0.9186000 0.9553208 0.9553208 1.0650135 1.0650135 1.0938368 1.0938368 1.1463091 1.1463091 1.4143830 1.4143830 1.4985086 1.4985086 1.5561787 1.5561787 1.6372045 1.6372045 1.6919777 1.6919777 1.8096227 1.8096227 1.9111675 1.9111675 1.9563844 1.9563844 1.9880608 1.9880608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46090 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142077 -6.5142077 -6.5119868 -6.5119868 -6.5116540 -6.5116540 -6.5045650 -6.5045650 -6.5044864 -6.5044864 -5.7618532 -5.7618532 -3.3049012 -3.3049012 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5117680 -1.5117680 -1.5107616 -1.5107616 -1.5075852 -1.5075852 -1.5051226 -1.5051226 -1.5043403 -1.5043403 -1.5018287 -1.5018287 -1.5011684 -1.5011684 -1.4993064 -1.4993064 -1.4985603 -1.4985603 -1.4966128 -1.4966128 -0.0738926 -0.0738926 0.0348076 0.0348076 0.2187836 0.2187836 0.3686371 0.3686371 0.4010770 0.4010770 0.4378121 0.4378121 0.4625202 0.4625202 0.4941504 0.4941504 0.5567274 0.5567274 0.6446032 0.6446032 0.6613445 0.6613445 0.7417194 0.7417194 0.9184384 0.9184384 0.9554086 0.9554086 1.0648422 1.0648422 1.0938825 1.0938825 1.1468405 1.1468405 1.4142754 1.4142754 1.4981455 1.4981455 1.5566320 1.5566320 1.6372644 1.6372644 1.6919182 1.6919182 1.8097632 1.8097632 1.9109383 1.9109383 1.9561717 1.9561717 1.9881970 1.9881970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.46035 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142198 -6.5142198 -6.5142076 -6.5142076 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045650 -6.5045650 -6.5044864 -6.5044864 -5.7618532 -5.7618532 -3.3049007 -3.3049007 -3.2771141 -3.2771141 -3.2564192 -3.2564192 -1.5117668 -1.5117668 -1.5107630 -1.5107630 -1.5075843 -1.5075843 -1.5051214 -1.5051214 -1.5043392 -1.5043392 -1.5018292 -1.5018292 -1.5011717 -1.5011717 -1.4993083 -1.4993083 -1.4985608 -1.4985608 -1.4966129 -1.4966129 -0.0741197 -0.0741197 0.0348909 0.0348909 0.2188784 0.2188784 0.3686488 0.3686488 0.4009994 0.4009994 0.4379423 0.4379423 0.4625186 0.4625186 0.4941559 0.4941559 0.5566985 0.5566985 0.6446022 0.6446022 0.6613594 0.6613594 0.7418550 0.7418550 0.9182749 0.9182749 0.9554977 0.9554977 1.0646656 1.0646656 1.0939377 1.0939377 1.1473727 1.1473727 1.4141665 1.4141665 1.4977829 1.4977829 1.5570860 1.5570860 1.6373241 1.6373241 1.6918594 1.6918594 1.8099050 1.8099050 1.9107068 1.9107068 1.9559584 1.9559584 1.9883294 1.9883294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45980 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142076 -6.5142076 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044864 -6.5044864 -5.7618532 -5.7618532 -3.3049002 -3.3049002 -3.2771141 -3.2771141 -3.2564193 -3.2564193 -1.5117655 -1.5117655 -1.5107645 -1.5107645 -1.5075835 -1.5075835 -1.5051201 -1.5051201 -1.5043382 -1.5043382 -1.5018298 -1.5018298 -1.5011751 -1.5011751 -1.4993102 -1.4993102 -1.4985613 -1.4985613 -1.4966129 -1.4966129 -0.0743492 -0.0743492 0.0349744 0.0349744 0.2189747 0.2189747 0.3686591 0.3686591 0.4009232 0.4009232 0.4380733 0.4380733 0.4625170 0.4625170 0.4941613 0.4941613 0.5566695 0.5566695 0.6446011 0.6446011 0.6613745 0.6613745 0.7419924 0.7419924 0.9181093 0.9181093 0.9555883 0.9555883 1.0644840 1.0644840 1.0940024 1.0940024 1.1479059 1.1479059 1.4140565 1.4140565 1.4974209 1.4974209 1.5575405 1.5575405 1.6373835 1.6373835 1.6918012 1.6918012 1.8100481 1.8100481 1.9104731 1.9104731 1.9557445 1.9557445 1.9884577 1.9884577 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45925 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142197 -6.5142197 -6.5142075 -6.5142075 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044864 -6.5044864 -5.7618532 -5.7618532 -3.3048997 -3.3048997 -3.2771142 -3.2771142 -3.2564193 -3.2564193 -1.5117641 -1.5117641 -1.5107659 -1.5107659 -1.5075826 -1.5075826 -1.5051189 -1.5051189 -1.5043371 -1.5043371 -1.5018304 -1.5018304 -1.5011786 -1.5011786 -1.4993121 -1.4993121 -1.4985617 -1.4985617 -1.4966130 -1.4966130 -0.0745809 -0.0745809 0.0350581 0.0350581 0.2190727 0.2190727 0.3686679 0.3686679 0.4008485 0.4008485 0.4382048 0.4382048 0.4625152 0.4625152 0.4941668 0.4941668 0.5566402 0.5566402 0.6446001 0.6446001 0.6613899 0.6613899 0.7421314 0.7421314 0.9179418 0.9179418 0.9556802 0.9556802 1.0642975 1.0642975 1.0940762 1.0940762 1.1484400 1.1484400 1.4139453 1.4139453 1.4970595 1.4970595 1.5579956 1.5579956 1.6374426 1.6374426 1.6917437 1.6917437 1.8101924 1.8101924 1.9102370 1.9102370 1.9555299 1.9555299 1.9885819 1.9885819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45870 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142196 -6.5142196 -6.5142074 -6.5142074 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044865 -6.5044865 -5.7618533 -5.7618533 -3.3048991 -3.3048991 -3.2771142 -3.2771142 -3.2564193 -3.2564193 -1.5117628 -1.5117628 -1.5107674 -1.5107674 -1.5075817 -1.5075817 -1.5051176 -1.5051176 -1.5043360 -1.5043360 -1.5018309 -1.5018309 -1.5011821 -1.5011821 -1.4993140 -1.4993140 -1.4985623 -1.4985623 -1.4966131 -1.4966131 -0.0748148 -0.0748148 0.0351418 0.0351418 0.2191723 0.2191723 0.3686753 0.3686753 0.4007755 0.4007755 0.4383371 0.4383371 0.4625134 0.4625134 0.4941722 0.4941722 0.5566107 0.5566107 0.6445990 0.6445990 0.6614056 0.6614056 0.7422722 0.7422722 0.9177724 0.9177724 0.9557735 0.9557735 1.0641062 1.0641062 1.0941592 1.0941592 1.1489749 1.1489749 1.4138330 1.4138330 1.4966987 1.4966987 1.5584513 1.5584513 1.6375013 1.6375013 1.6916870 1.6916870 1.8103379 1.8103379 1.9099988 1.9099988 1.9553148 1.9553148 1.9887016 1.9887016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45815 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142195 -6.5142074 -6.5142074 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044865 -6.5044865 -5.7618533 -5.7618533 -3.3048986 -3.3048986 -3.2771143 -3.2771143 -3.2564194 -3.2564194 -1.5117615 -1.5117615 -1.5107689 -1.5107689 -1.5075808 -1.5075808 -1.5051163 -1.5051163 -1.5043349 -1.5043349 -1.5018315 -1.5018315 -1.5011856 -1.5011856 -1.4993160 -1.4993160 -1.4985628 -1.4985628 -1.4966131 -1.4966131 -0.0750510 -0.0750510 0.0352257 0.0352257 0.2192736 0.2192736 0.3686811 0.3686811 0.4007042 0.4007042 0.4384699 0.4384699 0.4625116 0.4625116 0.4941777 0.4941777 0.5565810 0.5565810 0.6445978 0.6445978 0.6614216 0.6614216 0.7424147 0.7424147 0.9176010 0.9176010 0.9558681 0.9558681 1.0639103 1.0639103 1.0942511 1.0942511 1.1495107 1.1495107 1.4137195 1.4137195 1.4963385 1.4963385 1.5589075 1.5589075 1.6375595 1.6375595 1.6916311 1.6916311 1.8104846 1.8104846 1.9097584 1.9097584 1.9550989 1.9550989 1.9888168 1.9888168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45760 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142195 -6.5142195 -6.5142073 -6.5142073 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044865 -6.5044865 -5.7618533 -5.7618533 -3.3048980 -3.3048980 -3.2771143 -3.2771143 -3.2564194 -3.2564194 -1.5117601 -1.5117601 -1.5107704 -1.5107704 -1.5075799 -1.5075799 -1.5051149 -1.5051149 -1.5043338 -1.5043338 -1.5018321 -1.5018321 -1.5011892 -1.5011892 -1.4993180 -1.4993180 -1.4985633 -1.4985633 -1.4966132 -1.4966132 -0.0752894 -0.0752894 0.0353096 0.0353096 0.2193765 0.2193765 0.3686853 0.3686853 0.4006346 0.4006346 0.4386033 0.4386033 0.4625097 0.4625097 0.4941831 0.4941831 0.5565512 0.5565512 0.6445967 0.6445967 0.6614378 0.6614378 0.7425589 0.7425589 0.9174277 0.9174277 0.9559641 0.9559641 1.0637099 1.0637099 1.0943518 1.0943518 1.1500474 1.1500474 1.4136049 1.4136049 1.4959788 1.4959788 1.5593643 1.5593643 1.6376173 1.6376173 1.6915761 1.6915761 1.8106324 1.8106324 1.9095158 1.9095158 1.9548825 1.9548825 1.9889273 1.9889273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45705 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142194 -6.5142194 -6.5142073 -6.5142073 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044865 -6.5044865 -5.7618534 -5.7618534 -3.3048975 -3.3048975 -3.2771144 -3.2771144 -3.2564195 -3.2564195 -1.5117587 -1.5117587 -1.5107719 -1.5107719 -1.5075790 -1.5075790 -1.5051136 -1.5051136 -1.5043326 -1.5043326 -1.5018328 -1.5018328 -1.5011928 -1.5011928 -1.4993201 -1.4993201 -1.4985638 -1.4985638 -1.4966132 -1.4966132 -0.0755299 -0.0755299 0.0353935 0.0353935 0.2194811 0.2194811 0.3686877 0.3686877 0.4005668 0.4005668 0.4387373 0.4387373 0.4625077 0.4625077 0.4941885 0.4941885 0.5565211 0.5565211 0.6445955 0.6445955 0.6614543 0.6614543 0.7427047 0.7427047 0.9172525 0.9172525 0.9560615 0.9560615 1.0635052 1.0635052 1.0944612 1.0944612 1.1505849 1.1505849 1.4134892 1.4134892 1.4956197 1.4956197 1.5598217 1.5598217 1.6376745 1.6376745 1.6915220 1.6915220 1.8107814 1.8107814 1.9092711 1.9092711 1.9546655 1.9546655 1.9890328 1.9890328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45650 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142193 -6.5142072 -6.5142072 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044865 -6.5044865 -5.7618534 -5.7618534 -3.3048969 -3.3048969 -3.2771144 -3.2771144 -3.2564195 -3.2564195 -1.5117573 -1.5117573 -1.5107734 -1.5107734 -1.5075780 -1.5075780 -1.5051122 -1.5051122 -1.5043315 -1.5043315 -1.5018334 -1.5018334 -1.5011965 -1.5011965 -1.4993221 -1.4993221 -1.4985643 -1.4985643 -1.4966133 -1.4966133 -0.0757726 -0.0757726 0.0354774 0.0354774 0.2195874 0.2195874 0.3686885 0.3686885 0.4005009 0.4005009 0.4388719 0.4388719 0.4625056 0.4625056 0.4941939 0.4941939 0.5564909 0.5564909 0.6445944 0.6445944 0.6614711 0.6614711 0.7428523 0.7428523 0.9170755 0.9170755 0.9561602 0.9561602 1.0632963 1.0632963 1.0945790 1.0945790 1.1511232 1.1511232 1.4133724 1.4133724 1.4952612 1.4952612 1.5602797 1.5602797 1.6377311 1.6377311 1.6914689 1.6914689 1.8109315 1.8109315 1.9090243 1.9090243 1.9544478 1.9544478 1.9891332 1.9891332 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45595 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142193 -6.5142071 -6.5142071 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044866 -6.5044866 -5.7618534 -5.7618534 -3.3048963 -3.3048963 -3.2771145 -3.2771145 -3.2564196 -3.2564196 -1.5117559 -1.5117559 -1.5107750 -1.5107750 -1.5075770 -1.5075770 -1.5051109 -1.5051109 -1.5043303 -1.5043303 -1.5018340 -1.5018340 -1.5012002 -1.5012002 -1.4993242 -1.4993242 -1.4985648 -1.4985648 -1.4966133 -1.4966133 -0.0760173 -0.0760173 0.0355612 0.0355612 0.2196954 0.2196954 0.3686874 0.3686874 0.4004370 0.4004370 0.4390071 0.4390071 0.4625035 0.4625035 0.4941992 0.4941992 0.5564605 0.5564605 0.6445932 0.6445932 0.6614882 0.6614882 0.7430016 0.7430016 0.9168966 0.9168966 0.9562603 0.9562603 1.0630835 1.0630835 1.0947051 1.0947051 1.1516624 1.1516624 1.4132545 1.4132545 1.4949033 1.4949033 1.5607382 1.5607382 1.6377871 1.6377871 1.6914169 1.6914169 1.8110827 1.8110827 1.9087754 1.9087754 1.9542296 1.9542296 1.9892283 1.9892283 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45540 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142192 -6.5142192 -6.5142071 -6.5142071 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044866 -6.5044866 -5.7618535 -5.7618535 -3.3048958 -3.3048958 -3.2771146 -3.2771146 -3.2564196 -3.2564196 -1.5117544 -1.5117544 -1.5107766 -1.5107766 -1.5075761 -1.5075761 -1.5051095 -1.5051095 -1.5043291 -1.5043291 -1.5018346 -1.5018346 -1.5012039 -1.5012039 -1.4993263 -1.4993263 -1.4985653 -1.4985653 -1.4966134 -1.4966134 -0.0762642 -0.0762642 0.0356450 0.0356450 0.2198051 0.2198051 0.3686845 0.3686845 0.4003751 0.4003751 0.4391427 0.4391427 0.4625013 0.4625013 0.4942046 0.4942046 0.5564299 0.5564299 0.6445919 0.6445919 0.6615056 0.6615056 0.7431525 0.7431525 0.9167159 0.9167159 0.9563617 0.9563617 1.0628669 1.0628669 1.0948393 1.0948393 1.1522023 1.1522023 1.4131356 1.4131356 1.4945459 1.4945459 1.5611972 1.5611972 1.6378424 1.6378424 1.6913660 1.6913660 1.8112350 1.8112350 1.9085245 1.9085245 1.9540107 1.9540107 1.9893179 1.9893179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45485 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142191 -6.5142191 -6.5142070 -6.5142070 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044866 -6.5044866 -5.7618535 -5.7618535 -3.3048952 -3.3048952 -3.2771146 -3.2771146 -3.2564197 -3.2564197 -1.5117530 -1.5117530 -1.5107782 -1.5107782 -1.5075751 -1.5075751 -1.5051080 -1.5051080 -1.5043279 -1.5043279 -1.5018353 -1.5018353 -1.5012077 -1.5012077 -1.4993284 -1.4993284 -1.4985659 -1.4985659 -1.4966135 -1.4966135 -0.0765131 -0.0765131 0.0357287 0.0357287 0.2199165 0.2199165 0.3686797 0.3686797 0.4003153 0.4003153 0.4392789 0.4392789 0.4624990 0.4624990 0.4942099 0.4942099 0.5563992 0.5563992 0.6445907 0.6445907 0.6615233 0.6615233 0.7433051 0.7433051 0.9165334 0.9165334 0.9564644 0.9564644 1.0626466 1.0626466 1.0949814 1.0949814 1.1527431 1.1527431 1.4130156 1.4130156 1.4941891 1.4941891 1.5616568 1.5616568 1.6378970 1.6378970 1.6913163 1.6913163 1.8113883 1.8113883 1.9082714 1.9082714 1.9537913 1.9537913 1.9894018 1.9894018 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45430 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142190 -6.5142190 -6.5142069 -6.5142069 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044866 -6.5044866 -5.7618535 -5.7618535 -3.3048946 -3.3048946 -3.2771147 -3.2771147 -3.2564197 -3.2564197 -1.5117515 -1.5117515 -1.5107798 -1.5107798 -1.5075741 -1.5075741 -1.5051066 -1.5051066 -1.5043266 -1.5043266 -1.5018360 -1.5018360 -1.5012115 -1.5012115 -1.4993306 -1.4993306 -1.4985664 -1.4985664 -1.4966135 -1.4966135 -0.0767641 -0.0767641 0.0358123 0.0358123 0.2200296 0.2200296 0.3686729 0.3686729 0.4002577 0.4002577 0.4394156 0.4394156 0.4624967 0.4624967 0.4942151 0.4942151 0.5563684 0.5563684 0.6445894 0.6445894 0.6615413 0.6615413 0.7434593 0.7434593 0.9163490 0.9163490 0.9565685 0.9565685 1.0624228 1.0624228 1.0951313 1.0951313 1.1532847 1.1532847 1.4128945 1.4128945 1.4938330 1.4938330 1.5621169 1.5621169 1.6379508 1.6379508 1.6912679 1.6912679 1.8115426 1.8115426 1.9080164 1.9080164 1.9535712 1.9535712 1.9894800 1.9894800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45374 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142190 -6.5142190 -6.5142069 -6.5142069 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044867 -6.5044867 -5.7618536 -5.7618536 -3.3048940 -3.3048940 -3.2771147 -3.2771147 -3.2564198 -3.2564198 -1.5117500 -1.5117500 -1.5107815 -1.5107815 -1.5075730 -1.5075730 -1.5051052 -1.5051052 -1.5043254 -1.5043254 -1.5018367 -1.5018367 -1.5012154 -1.5012154 -1.4993328 -1.4993328 -1.4985669 -1.4985669 -1.4966136 -1.4966136 -0.0770170 -0.0770170 0.0358957 0.0358957 0.2201444 0.2201444 0.3686640 0.3686640 0.4002023 0.4002023 0.4395527 0.4395527 0.4624943 0.4624943 0.4942204 0.4942204 0.5563374 0.5563374 0.6445881 0.6445881 0.6615596 0.6615596 0.7436152 0.7436152 0.9161629 0.9161629 0.9566739 0.9566739 1.0621958 1.0621958 1.0952888 1.0952888 1.1538271 1.1538271 1.4127724 1.4127724 1.4934773 1.4934773 1.5625776 1.5625776 1.6380037 1.6380037 1.6912208 1.6912208 1.8116979 1.8116979 1.9077594 1.9077594 1.9533506 1.9533506 1.9895521 1.9895521 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45319 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142189 -6.5142189 -6.5142068 -6.5142068 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044867 -6.5044867 -5.7618536 -5.7618536 -3.3048934 -3.3048934 -3.2771148 -3.2771148 -3.2564198 -3.2564198 -1.5117485 -1.5117485 -1.5107831 -1.5107831 -1.5075720 -1.5075720 -1.5051037 -1.5051037 -1.5043241 -1.5043241 -1.5018373 -1.5018373 -1.5012193 -1.5012193 -1.4993350 -1.4993350 -1.4985674 -1.4985674 -1.4966136 -1.4966136 -0.0772720 -0.0772720 0.0359789 0.0359789 0.2202610 0.2202610 0.3686531 0.3686531 0.4001493 0.4001493 0.4396904 0.4396904 0.4624918 0.4624918 0.4942256 0.4942256 0.5563063 0.5563063 0.6445868 0.6445868 0.6615782 0.6615782 0.7437728 0.7437728 0.9159750 0.9159750 0.9567805 0.9567805 1.0619656 1.0619656 1.0954538 1.0954538 1.1543703 1.1543703 1.4126493 1.4126493 1.4931223 1.4931223 1.5630388 1.5630388 1.6380557 1.6380557 1.6911750 1.6911750 1.8118542 1.8118542 1.9075004 1.9075004 1.9531294 1.9531294 1.9896181 1.9896181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45264 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142188 -6.5142188 -6.5142067 -6.5142067 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044867 -6.5044867 -5.7618536 -5.7618536 -3.3048927 -3.3048927 -3.2771148 -3.2771148 -3.2564199 -3.2564199 -1.5117469 -1.5117469 -1.5107848 -1.5107848 -1.5075710 -1.5075710 -1.5051022 -1.5051022 -1.5043228 -1.5043228 -1.5018380 -1.5018380 -1.5012233 -1.5012233 -1.4993373 -1.4993373 -1.4985680 -1.4985680 -1.4966137 -1.4966137 -0.0775289 -0.0775289 0.0360619 0.0360619 0.2203793 0.2203793 0.3686400 0.3686400 0.4000985 0.4000985 0.4398284 0.4398284 0.4624892 0.4624892 0.4942308 0.4942308 0.5562750 0.5562750 0.6445855 0.6445855 0.6615971 0.6615971 0.7439320 0.7439320 0.9157854 0.9157854 0.9568885 0.9568885 1.0617325 1.0617325 1.0956260 1.0956260 1.1549142 1.1549142 1.4125252 1.4125252 1.4927678 1.4927678 1.5635005 1.5635005 1.6381068 1.6381068 1.6911307 1.6911307 1.8120114 1.8120114 1.9072395 1.9072395 1.9529076 1.9529076 1.9896779 1.9896779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45209 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142187 -6.5142067 -6.5142067 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044867 -6.5044867 -5.7618537 -5.7618537 -3.3048921 -3.3048921 -3.2771149 -3.2771149 -3.2564199 -3.2564199 -1.5117454 -1.5117454 -1.5107865 -1.5107865 -1.5075699 -1.5075699 -1.5051007 -1.5051007 -1.5043215 -1.5043215 -1.5018388 -1.5018388 -1.5012272 -1.5012272 -1.4993395 -1.4993395 -1.4985685 -1.4985685 -1.4966138 -1.4966138 -0.0777877 -0.0777877 0.0361446 0.0361446 0.2204994 0.2204994 0.3686247 0.3686247 0.4000502 0.4000502 0.4399670 0.4399670 0.4624866 0.4624866 0.4942359 0.4942359 0.5562437 0.5562437 0.6445841 0.6445841 0.6616164 0.6616164 0.7440928 0.7440928 0.9155941 0.9155941 0.9569977 0.9569977 1.0614965 1.0614965 1.0958053 1.0958053 1.1554589 1.1554589 1.4124001 1.4124001 1.4924140 1.4924140 1.5639628 1.5639628 1.6381569 1.6381569 1.6910878 1.6910878 1.8121695 1.8121695 1.9069766 1.9069766 1.9526853 1.9526853 1.9897312 1.9897312 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45154 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142187 -6.5142187 -6.5142066 -6.5142066 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044868 -6.5044868 -5.7618537 -5.7618537 -3.3048915 -3.3048915 -3.2771149 -3.2771149 -3.2564200 -3.2564200 -1.5117438 -1.5117438 -1.5107882 -1.5107882 -1.5075688 -1.5075688 -1.5050992 -1.5050992 -1.5043202 -1.5043202 -1.5018395 -1.5018395 -1.5012313 -1.5012313 -1.4993418 -1.4993418 -1.4985691 -1.4985691 -1.4966138 -1.4966138 -0.0780484 -0.0780484 0.0362271 0.0362271 0.2206213 0.2206213 0.3686071 0.3686071 0.4000044 0.4000044 0.4401059 0.4401059 0.4624839 0.4624839 0.4942410 0.4942410 0.5562122 0.5562122 0.6445827 0.6445827 0.6616359 0.6616359 0.7442552 0.7442552 0.9154011 0.9154011 0.9571082 0.9571082 1.0612579 1.0612579 1.0959915 1.0959915 1.1560043 1.1560043 1.4122741 1.4122741 1.4920607 1.4920607 1.5644256 1.5644256 1.6382059 1.6382059 1.6910466 1.6910466 1.8123285 1.8123285 1.9067118 1.9067118 1.9524624 1.9524624 1.9897780 1.9897780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45099 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142186 -6.5142065 -6.5142065 -6.5119868 -6.5119868 -6.5116541 -6.5116541 -6.5045649 -6.5045649 -6.5044868 -6.5044868 -5.7618537 -5.7618537 -3.3048909 -3.3048909 -3.2771150 -3.2771150 -3.2564200 -3.2564200 -1.5117422 -1.5117422 -1.5107900 -1.5107900 -1.5075677 -1.5075677 -1.5050977 -1.5050977 -1.5043189 -1.5043189 -1.5018402 -1.5018402 -1.5012353 -1.5012353 -1.4993441 -1.4993441 -1.4985696 -1.4985696 -1.4966139 -1.4966139 -0.0783110 -0.0783110 0.0363093 0.0363093 0.2207449 0.2207449 0.3685873 0.3685873 0.3999611 0.3999611 0.4402453 0.4402453 0.4624811 0.4624811 0.4942461 0.4942461 0.5561806 0.5561806 0.6445813 0.6445813 0.6616558 0.6616558 0.7444193 0.7444193 0.9152063 0.9152063 0.9572199 0.9572199 1.0610169 1.0610169 1.0961844 1.0961844 1.1565505 1.1565505 1.4121470 1.4121470 1.4917079 1.4917079 1.5648888 1.5648888 1.6382538 1.6382538 1.6910069 1.6910069 1.8124884 1.8124884 1.9064451 1.9064451 1.9522389 1.9522389 1.9898182 1.9898182 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.45044 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142185 -6.5142185 -6.5142064 -6.5142064 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044868 -6.5044868 -5.7618538 -5.7618538 -3.3048902 -3.3048902 -3.2771151 -3.2771151 -3.2564201 -3.2564201 -1.5117406 -1.5117406 -1.5107918 -1.5107918 -1.5075666 -1.5075666 -1.5050961 -1.5050961 -1.5043175 -1.5043175 -1.5018410 -1.5018410 -1.5012394 -1.5012394 -1.4993465 -1.4993465 -1.4985702 -1.4985702 -1.4966140 -1.4966140 -0.0785755 -0.0785755 0.0363912 0.0363912 0.2208704 0.2208704 0.3685651 0.3685651 0.3999205 0.3999205 0.4403850 0.4403850 0.4624782 0.4624782 0.4942511 0.4942511 0.5561489 0.5561489 0.6445799 0.6445799 0.6616760 0.6616760 0.7445850 0.7445850 0.9150099 0.9150099 0.9573329 0.9573329 1.0607735 1.0607735 1.0963840 1.0963840 1.1570975 1.1570975 1.4120191 1.4120191 1.4913558 1.4913558 1.5653526 1.5653526 1.6383006 1.6383006 1.6909690 1.6909690 1.8126491 1.8126491 1.9061766 1.9061766 1.9520148 1.9520148 1.9898517 1.9898517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44989 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142184 -6.5142184 -6.5142064 -6.5142064 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044868 -6.5044868 -5.7618538 -5.7618538 -3.3048896 -3.3048896 -3.2771151 -3.2771151 -3.2564201 -3.2564201 -1.5117390 -1.5117390 -1.5107935 -1.5107935 -1.5075655 -1.5075655 -1.5050945 -1.5050945 -1.5043162 -1.5043162 -1.5018418 -1.5018418 -1.5012436 -1.5012436 -1.4993489 -1.4993489 -1.4985707 -1.4985707 -1.4966140 -1.4966140 -0.0788418 -0.0788418 0.0364727 0.0364727 0.2209976 0.2209976 0.3685405 0.3685405 0.3998824 0.3998824 0.4405252 0.4405252 0.4624753 0.4624753 0.4942561 0.4942561 0.5561172 0.5561172 0.6445785 0.6445785 0.6616965 0.6616965 0.7447522 0.7447522 0.9148119 0.9148119 0.9574472 0.9574472 1.0605279 1.0605279 1.0965900 1.0965900 1.1576451 1.1576451 1.4118902 1.4118902 1.4910042 1.4910042 1.5658169 1.5658169 1.6383461 1.6383461 1.6909328 1.6909328 1.8128106 1.8128106 1.9059062 1.9059062 1.9517902 1.9517902 1.9898785 1.9898785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44934 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142184 -6.5142184 -6.5142063 -6.5142063 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044869 -6.5044869 -5.7618539 -5.7618539 -3.3048889 -3.3048889 -3.2771152 -3.2771152 -3.2564202 -3.2564202 -1.5117373 -1.5117373 -1.5107953 -1.5107953 -1.5075643 -1.5075643 -1.5050930 -1.5050930 -1.5043148 -1.5043148 -1.5018425 -1.5018425 -1.5012477 -1.5012477 -1.4993513 -1.4993513 -1.4985713 -1.4985713 -1.4966141 -1.4966141 -0.0791099 -0.0791099 0.0365538 0.0365538 0.2211266 0.2211266 0.3685134 0.3685134 0.3998471 0.3998471 0.4406657 0.4406657 0.4624723 0.4624723 0.4942610 0.4942610 0.5560853 0.5560853 0.6445770 0.6445770 0.6617173 0.6617173 0.7449211 0.7449211 0.9146123 0.9146123 0.9575627 0.9575627 1.0602803 1.0602803 1.0968023 1.0968023 1.1581935 1.1581935 1.4117604 1.4117604 1.4906532 1.4906532 1.5662817 1.5662817 1.6383904 1.6383904 1.6908984 1.6908984 1.8129729 1.8129729 1.9056340 1.9056340 1.9515651 1.9515651 1.9898984 1.9898984 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44879 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142183 -6.5142183 -6.5142062 -6.5142062 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044869 -6.5044869 -5.7618539 -5.7618539 -3.3048882 -3.3048882 -3.2771152 -3.2771152 -3.2564203 -3.2564203 -1.5117356 -1.5117356 -1.5107972 -1.5107972 -1.5075632 -1.5075632 -1.5050914 -1.5050914 -1.5043134 -1.5043134 -1.5018433 -1.5018433 -1.5012519 -1.5012519 -1.4993537 -1.4993537 -1.4985718 -1.4985718 -1.4966141 -1.4966141 -0.0793797 -0.0793797 0.0366345 0.0366345 0.2212575 0.2212575 0.3684838 0.3684838 0.3998145 0.3998145 0.4408066 0.4408066 0.4624692 0.4624692 0.4942659 0.4942659 0.5560534 0.5560534 0.6445755 0.6445755 0.6617385 0.6617385 0.7450915 0.7450915 0.9144110 0.9144110 0.9576793 0.9576793 1.0600309 1.0600309 1.0970207 1.0970207 1.1587426 1.1587426 1.4116297 1.4116297 1.4903027 1.4903027 1.5667470 1.5667470 1.6384333 1.6384333 1.6908659 1.6908659 1.8131359 1.8131359 1.9053600 1.9053600 1.9513394 1.9513394 1.9899114 1.9899114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44824 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142182 -6.5142182 -6.5142061 -6.5142061 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044869 -6.5044869 -5.7618539 -5.7618539 -3.3048876 -3.3048876 -3.2771153 -3.2771153 -3.2564203 -3.2564203 -1.5117340 -1.5117340 -1.5107990 -1.5107990 -1.5075620 -1.5075620 -1.5050897 -1.5050897 -1.5043120 -1.5043120 -1.5018442 -1.5018442 -1.5012562 -1.5012562 -1.4993561 -1.4993561 -1.4985724 -1.4985724 -1.4966142 -1.4966142 -0.0796514 -0.0796514 0.0367148 0.0367148 0.2213902 0.2213902 0.3684517 0.3684517 0.3997847 0.3997847 0.4409479 0.4409479 0.4624660 0.4624660 0.4942707 0.4942707 0.5560214 0.5560214 0.6445739 0.6445739 0.6617600 0.6617600 0.7452635 0.7452635 0.9142082 0.9142082 0.9577972 0.9577972 1.0597797 1.0597797 1.0972451 1.0972451 1.1592924 1.1592924 1.4114982 1.4114982 1.4899529 1.4899529 1.5672128 1.5672128 1.6384748 1.6384748 1.6908353 1.6908353 1.8132997 1.8132997 1.9050842 1.9050842 1.9511131 1.9511131 1.9899175 1.9899175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44769 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142181 -6.5142181 -6.5142061 -6.5142061 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044870 -6.5044870 -5.7618540 -5.7618540 -3.3048869 -3.3048869 -3.2771154 -3.2771154 -3.2564204 -3.2564204 -1.5117323 -1.5117323 -1.5108009 -1.5108009 -1.5075608 -1.5075608 -1.5050881 -1.5050881 -1.5043106 -1.5043106 -1.5018450 -1.5018450 -1.5012605 -1.5012605 -1.4993586 -1.4993586 -1.4985729 -1.4985729 -1.4966143 -1.4966143 -0.0799247 -0.0799247 0.0367946 0.0367946 0.2215247 0.2215247 0.3684170 0.3684170 0.3997577 0.3997577 0.4410894 0.4410894 0.4624628 0.4624628 0.4942755 0.4942755 0.5559894 0.5559894 0.6445724 0.6445724 0.6617819 0.6617819 0.7454371 0.7454371 0.9140038 0.9140038 0.9579163 0.9579163 1.0595270 1.0595270 1.0974754 1.0974754 1.1598429 1.1598429 1.4113657 1.4113657 1.4896036 1.4896036 1.5676791 1.5676791 1.6385149 1.6385149 1.6908067 1.6908067 1.8134642 1.8134642 1.9048066 1.9048066 1.9508864 1.9508864 1.9899168 1.9899168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44714 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142180 -6.5142060 -6.5142060 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044870 -6.5044870 -5.7618540 -5.7618540 -3.3048862 -3.3048862 -3.2771154 -3.2771154 -3.2564204 -3.2564204 -1.5117305 -1.5117305 -1.5108028 -1.5108028 -1.5075596 -1.5075596 -1.5050864 -1.5050864 -1.5043091 -1.5043091 -1.5018458 -1.5018458 -1.5012648 -1.5012648 -1.4993611 -1.4993611 -1.4985735 -1.4985735 -1.4966143 -1.4966143 -0.0801998 -0.0801998 0.0368739 0.0368739 0.2216611 0.2216611 0.3683797 0.3683797 0.3997336 0.3997336 0.4412314 0.4412314 0.4624595 0.4624595 0.4942802 0.4942802 0.5559573 0.5559573 0.6445708 0.6445708 0.6618041 0.6618041 0.7456122 0.7456122 0.9137978 0.9137978 0.9580365 0.9580365 1.0592728 1.0592728 1.0977113 1.0977113 1.1603941 1.1603941 1.4112324 1.4112324 1.4892549 1.4892549 1.5681458 1.5681458 1.6385535 1.6385535 1.6907802 1.6907802 1.8136293 1.8136293 1.9045273 1.9045273 1.9506591 1.9506591 1.9899092 1.9899092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44659 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142179 -6.5142179 -6.5142059 -6.5142059 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045649 -6.5045649 -6.5044870 -6.5044870 -5.7618540 -5.7618540 -3.3048855 -3.3048855 -3.2771155 -3.2771155 -3.2564205 -3.2564205 -1.5117288 -1.5117288 -1.5108047 -1.5108047 -1.5075584 -1.5075584 -1.5050848 -1.5050848 -1.5043076 -1.5043076 -1.5018467 -1.5018467 -1.5012691 -1.5012691 -1.4993637 -1.4993637 -1.4985740 -1.4985740 -1.4966144 -1.4966144 -0.0804765 -0.0804765 0.0369527 0.0369527 0.2217993 0.2217993 0.3683397 0.3683397 0.3997125 0.3997125 0.4413736 0.4413736 0.4624561 0.4624561 0.4942848 0.4942848 0.5559252 0.5559252 0.6445692 0.6445692 0.6618266 0.6618266 0.7457889 0.7457889 0.9135903 0.9135903 0.9581579 0.9581579 1.0590174 1.0590174 1.0979529 1.0979529 1.1609460 1.1609460 1.4110983 1.4110983 1.4889067 1.4889067 1.5686131 1.5686131 1.6385906 1.6385906 1.6907558 1.6907558 1.8137952 1.8137952 1.9042462 1.9042462 1.9504312 1.9504312 1.9898948 1.9898948 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44604 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142179 -6.5142179 -6.5142058 -6.5142058 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044870 -6.5044870 -5.7618541 -5.7618541 -3.3048848 -3.3048848 -3.2771156 -3.2771156 -3.2564205 -3.2564205 -1.5117271 -1.5117271 -1.5108066 -1.5108066 -1.5075572 -1.5075572 -1.5050831 -1.5050831 -1.5043062 -1.5043062 -1.5018476 -1.5018476 -1.5012735 -1.5012735 -1.4993662 -1.4993662 -1.4985746 -1.4985746 -1.4966145 -1.4966145 -0.0807549 -0.0807549 0.0370309 0.0370309 0.2219393 0.2219393 0.3682971 0.3682971 0.3996943 0.3996943 0.4415161 0.4415161 0.4624526 0.4624526 0.4942894 0.4942894 0.5558930 0.5558930 0.6445676 0.6445676 0.6618495 0.6618495 0.7459671 0.7459671 0.9133813 0.9133813 0.9582804 0.9582804 1.0587607 1.0587607 1.0981998 1.0981998 1.1614985 1.1614985 1.4109634 1.4109634 1.4885591 1.4885591 1.5690808 1.5690808 1.6386260 1.6386260 1.6907336 1.6907336 1.8139616 1.8139616 1.9039634 1.9039634 1.9502029 1.9502029 1.9898736 1.9898736 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44548 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142178 -6.5142058 -6.5142058 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044871 -6.5044871 -5.7618541 -5.7618541 -3.3048841 -3.3048841 -3.2771156 -3.2771156 -3.2564206 -3.2564206 -1.5117253 -1.5117253 -1.5108085 -1.5108085 -1.5075560 -1.5075560 -1.5050814 -1.5050814 -1.5043047 -1.5043047 -1.5018485 -1.5018485 -1.5012779 -1.5012779 -1.4993688 -1.4993688 -1.4985752 -1.4985752 -1.4966145 -1.4966145 -0.0810349 -0.0810349 0.0371086 0.0371086 0.2220813 0.2220813 0.3682516 0.3682516 0.3996791 0.3996791 0.4416590 0.4416590 0.4624491 0.4624491 0.4942940 0.4942940 0.5558608 0.5558608 0.6445659 0.6445659 0.6618728 0.6618728 0.7461469 0.7461469 0.9131708 0.9131708 0.9584040 0.9584040 1.0585030 1.0585030 1.0984521 1.0984521 1.1620518 1.1620518 1.4108276 1.4108276 1.4882121 1.4882121 1.5695490 1.5695490 1.6386598 1.6386598 1.6907136 1.6907136 1.8141287 1.8141287 1.9036789 1.9036789 1.9499740 1.9499740 1.9898457 1.9898457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44493 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142177 -6.5142177 -6.5142057 -6.5142057 -6.5119868 -6.5119868 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044871 -6.5044871 -5.7618542 -5.7618542 -3.3048834 -3.3048834 -3.2771157 -3.2771157 -3.2564207 -3.2564207 -1.5117235 -1.5117235 -1.5108105 -1.5108105 -1.5075547 -1.5075547 -1.5050796 -1.5050796 -1.5043031 -1.5043031 -1.5018494 -1.5018494 -1.5012824 -1.5012824 -1.4993714 -1.4993714 -1.4985757 -1.4985757 -1.4966146 -1.4966146 -0.0813166 -0.0813166 0.0371857 0.0371857 0.2222251 0.2222251 0.3682035 0.3682035 0.3996669 0.3996669 0.4418021 0.4418021 0.4624454 0.4624454 0.4942984 0.4942984 0.5558286 0.5558286 0.6445642 0.6445642 0.6618964 0.6618964 0.7463282 0.7463282 0.9129589 0.9129589 0.9585288 0.9585288 1.0582444 1.0582444 1.0987095 1.0987095 1.1626056 1.1626056 1.4106911 1.4106911 1.4878656 1.4878656 1.5700176 1.5700176 1.6386919 1.6386919 1.6906960 1.6906960 1.8142963 1.8142963 1.9033927 1.9033927 1.9497446 1.9497446 1.9898112 1.9898112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44438 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142176 -6.5142056 -6.5142056 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044871 -6.5044871 -5.7618542 -5.7618542 -3.3048827 -3.3048827 -3.2771158 -3.2771158 -3.2564207 -3.2564207 -1.5117217 -1.5117217 -1.5108125 -1.5108125 -1.5075534 -1.5075534 -1.5050779 -1.5050779 -1.5043016 -1.5043016 -1.5018503 -1.5018503 -1.5012869 -1.5012869 -1.4993740 -1.4993740 -1.4985763 -1.4985763 -1.4966147 -1.4966147 -0.0815998 -0.0815998 0.0372622 0.0372622 0.2223708 0.2223708 0.3681525 0.3681525 0.3996578 0.3996578 0.4419455 0.4419455 0.4624417 0.4624417 0.4943029 0.4943029 0.5557963 0.5557963 0.6445625 0.6445625 0.6619204 0.6619204 0.7465109 0.7465109 0.9127455 0.9127455 0.9586547 0.9586547 1.0579850 1.0579850 1.0989720 1.0989720 1.1631602 1.1631602 1.4105537 1.4105537 1.4875197 1.4875197 1.5704867 1.5704867 1.6387223 1.6387223 1.6906807 1.6906807 1.8144646 1.8144646 1.9031049 1.9031049 1.9495147 1.9495147 1.9897703 1.9897703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44383 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142175 -6.5142055 -6.5142055 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044871 -6.5044871 -5.7618542 -5.7618542 -3.3048820 -3.3048820 -3.2771158 -3.2771158 -3.2564208 -3.2564208 -1.5117199 -1.5117199 -1.5108145 -1.5108145 -1.5075521 -1.5075521 -1.5050761 -1.5050761 -1.5043001 -1.5043001 -1.5018513 -1.5018513 -1.5012914 -1.5012914 -1.4993767 -1.4993767 -1.4985769 -1.4985769 -1.4966147 -1.4966147 -0.0818846 -0.0818846 0.0373380 0.0373380 0.2225185 0.2225185 0.3680987 0.3680987 0.3996518 0.3996518 0.4420891 0.4420891 0.4624380 0.4624380 0.4943072 0.4943072 0.5557641 0.5557641 0.6445607 0.6445607 0.6619448 0.6619448 0.7466952 0.7466952 0.9125307 0.9125307 0.9587816 0.9587816 1.0577249 1.0577249 1.0992394 1.0992394 1.1637154 1.1637154 1.4104157 1.4104157 1.4871744 1.4871744 1.5709562 1.5709562 1.6387508 1.6387508 1.6906679 1.6906679 1.8146333 1.8146333 1.9028154 1.9028154 1.9492843 1.9492843 1.9897229 1.9897229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44328 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142174 -6.5142174 -6.5142054 -6.5142054 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044872 -6.5044872 -5.7618543 -5.7618543 -3.3048812 -3.3048812 -3.2771159 -3.2771159 -3.2564208 -3.2564208 -1.5117180 -1.5117180 -1.5108165 -1.5108165 -1.5075508 -1.5075508 -1.5050744 -1.5050744 -1.5042985 -1.5042985 -1.5018522 -1.5018522 -1.5012960 -1.5012960 -1.4993794 -1.4993794 -1.4985775 -1.4985775 -1.4966148 -1.4966148 -0.0821709 -0.0821709 0.0374132 0.0374132 0.2226680 0.2226680 0.3680421 0.3680421 0.3996489 0.3996489 0.4422330 0.4422330 0.4624341 0.4624341 0.4943115 0.4943115 0.5557318 0.5557318 0.6445590 0.6445590 0.6619695 0.6619695 0.7468810 0.7468810 0.9123145 0.9123145 0.9589096 0.9589096 1.0574643 1.0574643 1.0995117 1.0995117 1.1642712 1.1642712 1.4102768 1.4102768 1.4868296 1.4868296 1.5714263 1.5714263 1.6387774 1.6387774 1.6906575 1.6906575 1.8148025 1.8148025 1.9025242 1.9025242 1.9490534 1.9490534 1.9896693 1.9896693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44273 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142173 -6.5142173 -6.5142053 -6.5142053 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044872 -6.5044872 -5.7618543 -5.7618543 -3.3048805 -3.3048805 -3.2771160 -3.2771160 -3.2564209 -3.2564209 -1.5117161 -1.5117161 -1.5108186 -1.5108186 -1.5075495 -1.5075495 -1.5050726 -1.5050726 -1.5042969 -1.5042969 -1.5018532 -1.5018532 -1.5013005 -1.5013005 -1.4993821 -1.4993821 -1.4985780 -1.4985780 -1.4966149 -1.4966149 -0.0824588 -0.0824588 0.0374877 0.0374877 0.2228194 0.2228194 0.3679826 0.3679826 0.3996491 0.3996491 0.4423772 0.4423772 0.4624302 0.4624302 0.4943157 0.4943157 0.5556996 0.5556996 0.6445572 0.6445572 0.6619946 0.6619946 0.7470683 0.7470683 0.9120969 0.9120969 0.9590386 0.9590386 1.0572032 1.0572032 1.0997886 1.0997886 1.1648276 1.1648276 1.4101373 1.4101373 1.4864854 1.4864854 1.5718967 1.5718967 1.6388022 1.6388022 1.6906497 1.6906497 1.8149723 1.8149723 1.9022314 1.9022314 1.9488221 1.9488221 1.9896097 1.9896097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44218 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142172 -6.5142172 -6.5142053 -6.5142053 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044872 -6.5044872 -5.7618544 -5.7618544 -3.3048797 -3.3048797 -3.2771160 -3.2771160 -3.2564210 -3.2564210 -1.5117143 -1.5117143 -1.5108206 -1.5108206 -1.5075482 -1.5075482 -1.5050708 -1.5050708 -1.5042953 -1.5042953 -1.5018542 -1.5018542 -1.5013051 -1.5013051 -1.4993848 -1.4993848 -1.4985786 -1.4985786 -1.4966149 -1.4966149 -0.0827481 -0.0827481 0.0375615 0.0375615 0.2229727 0.2229727 0.3679202 0.3679202 0.3996525 0.3996525 0.4425216 0.4425216 0.4624262 0.4624262 0.4943199 0.4943199 0.5556674 0.5556674 0.6445553 0.6445553 0.6620201 0.6620201 0.7472571 0.7472571 0.9118779 0.9118779 0.9591687 0.9591687 1.0569418 1.0569418 1.1000702 1.1000702 1.1653847 1.1653847 1.4099970 1.4099970 1.4861418 1.4861418 1.5723676 1.5723676 1.6388250 1.6388250 1.6906445 1.6906445 1.8151424 1.8151424 1.9019371 1.9019371 1.9485902 1.9485902 1.9895441 1.9895441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44163 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142171 -6.5142052 -6.5142052 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044872 -6.5044872 -5.7618544 -5.7618544 -3.3048790 -3.3048790 -3.2771161 -3.2771161 -3.2564210 -3.2564210 -1.5117124 -1.5117124 -1.5108227 -1.5108227 -1.5075468 -1.5075468 -1.5050689 -1.5050689 -1.5042937 -1.5042937 -1.5018553 -1.5018553 -1.5013098 -1.5013098 -1.4993876 -1.4993876 -1.4985792 -1.4985792 -1.4966150 -1.4966150 -0.0830389 -0.0830389 0.0376345 0.0376345 0.2231280 0.2231280 0.3678548 0.3678548 0.3996591 0.3996591 0.4426662 0.4426662 0.4624222 0.4624222 0.4943239 0.4943239 0.5556352 0.5556352 0.6445535 0.6445535 0.6620460 0.6620460 0.7474474 0.7474474 0.9116576 0.9116576 0.9592998 0.9592998 1.0566801 1.0566801 1.1003562 1.1003562 1.1659424 1.1659424 1.4098561 1.4098561 1.4857987 1.4857987 1.5728389 1.5728389 1.6388457 1.6388457 1.6906420 1.6906420 1.8153130 1.8153130 1.9016411 1.9016411 1.9483579 1.9483579 1.9894727 1.9894727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44108 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142170 -6.5142051 -6.5142051 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044873 -6.5044873 -5.7618545 -5.7618545 -3.3048782 -3.3048782 -3.2771162 -3.2771162 -3.2564211 -3.2564211 -1.5117105 -1.5117105 -1.5108248 -1.5108248 -1.5075455 -1.5075455 -1.5050671 -1.5050671 -1.5042921 -1.5042921 -1.5018563 -1.5018563 -1.5013145 -1.5013145 -1.4993904 -1.4993904 -1.4985798 -1.4985798 -1.4966151 -1.4966151 -0.0833312 -0.0833312 0.0377068 0.0377068 0.2232852 0.2232852 0.3677866 0.3677866 0.3996688 0.3996688 0.4428110 0.4428110 0.4624181 0.4624181 0.4943279 0.4943279 0.5556030 0.5556030 0.6445516 0.6445516 0.6620723 0.6620723 0.7476391 0.7476391 0.9114359 0.9114359 0.9594319 0.9594319 1.0564183 1.0564183 1.1006467 1.1006467 1.1665007 1.1665007 1.4097144 1.4097144 1.4854562 1.4854562 1.5733107 1.5733107 1.6388644 1.6388644 1.6906422 1.6906422 1.8154841 1.8154841 1.9013435 1.9013435 1.9481251 1.9481251 1.9893957 1.9893957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.44053 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142169 -6.5142169 -6.5142050 -6.5142050 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044873 -6.5044873 -5.7618545 -5.7618545 -3.3048775 -3.3048775 -3.2771162 -3.2771162 -3.2564211 -3.2564211 -1.5117085 -1.5117085 -1.5108270 -1.5108270 -1.5075441 -1.5075441 -1.5050652 -1.5050652 -1.5042904 -1.5042904 -1.5018574 -1.5018574 -1.5013192 -1.5013192 -1.4993932 -1.4993932 -1.4985804 -1.4985804 -1.4966152 -1.4966152 -0.0836249 -0.0836249 0.0377783 0.0377783 0.2234444 0.2234444 0.3677154 0.3677154 0.3996818 0.3996818 0.4429560 0.4429560 0.4624139 0.4624139 0.4943319 0.4943319 0.5555709 0.5555709 0.6445497 0.6445497 0.6620989 0.6620989 0.7478322 0.7478322 0.9112129 0.9112129 0.9595650 0.9595650 1.0561565 1.0561565 1.1009414 1.1009414 1.1670596 1.1670596 1.4095721 1.4095721 1.4851142 1.4851142 1.5737829 1.5737829 1.6388810 1.6388810 1.6906451 1.6906451 1.8156555 1.8156555 1.9010443 1.9010443 1.9478918 1.9478918 1.9893133 1.9893133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43998 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142168 -6.5142049 -6.5142049 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044873 -6.5044873 -5.7618545 -5.7618545 -3.3048767 -3.3048767 -3.2771163 -3.2771163 -3.2564212 -3.2564212 -1.5117066 -1.5117066 -1.5108291 -1.5108291 -1.5075427 -1.5075427 -1.5050634 -1.5050634 -1.5042887 -1.5042887 -1.5018585 -1.5018585 -1.5013239 -1.5013239 -1.4993960 -1.4993960 -1.4985810 -1.4985810 -1.4966152 -1.4966152 -0.0839200 -0.0839200 0.0378490 0.0378490 0.2236055 0.2236055 0.3676413 0.3676413 0.3996979 0.3996979 0.4431013 0.4431013 0.4624097 0.4624097 0.4943357 0.4943357 0.5555388 0.5555388 0.6445477 0.6445477 0.6621260 0.6621260 0.7480268 0.7480268 0.9109887 0.9109887 0.9596990 0.9596990 1.0558948 1.0558948 1.1012404 1.1012404 1.1676191 1.1676191 1.4094292 1.4094292 1.4847728 1.4847728 1.5742555 1.5742555 1.6388954 1.6388954 1.6906509 1.6906509 1.8158272 1.8158272 1.9007436 1.9007436 1.9476581 1.9476581 1.9892257 1.9892257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43943 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142168 -6.5142048 -6.5142048 -6.5119867 -6.5119867 -6.5116542 -6.5116542 -6.5045648 -6.5045648 -6.5044874 -6.5044874 -5.7618546 -5.7618546 -3.3048759 -3.3048759 -3.2771164 -3.2771164 -3.2564213 -3.2564213 -1.5117046 -1.5117046 -1.5108313 -1.5108313 -1.5075413 -1.5075413 -1.5050615 -1.5050615 -1.5042871 -1.5042871 -1.5018596 -1.5018596 -1.5013286 -1.5013286 -1.4993989 -1.4993989 -1.4985816 -1.4985816 -1.4966153 -1.4966153 -0.0842165 -0.0842165 0.0379188 0.0379188 0.2237685 0.2237685 0.3675643 0.3675643 0.3997173 0.3997173 0.4432467 0.4432467 0.4624054 0.4624054 0.4943395 0.4943395 0.5555067 0.5555067 0.6445457 0.6445457 0.6621535 0.6621535 0.7482229 0.7482229 0.9107632 0.9107632 0.9598339 0.9598339 1.0556332 1.0556332 1.1015434 1.1015434 1.1681792 1.1681792 1.4092856 1.4092856 1.4844320 1.4844320 1.5747285 1.5747285 1.6389076 1.6389076 1.6906596 1.6906596 1.8159993 1.8159993 1.9004414 1.9004414 1.9474239 1.9474239 1.9891331 1.9891331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43888 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142167 -6.5142167 -6.5142047 -6.5142047 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045648 -6.5045648 -6.5044874 -6.5044874 -5.7618546 -5.7618546 -3.3048751 -3.3048751 -3.2771165 -3.2771165 -3.2564213 -3.2564213 -1.5117026 -1.5117026 -1.5108335 -1.5108335 -1.5075399 -1.5075399 -1.5050596 -1.5050596 -1.5042854 -1.5042854 -1.5018607 -1.5018607 -1.5013334 -1.5013334 -1.4994018 -1.4994018 -1.4985821 -1.4985821 -1.4966154 -1.4966154 -0.0845144 -0.0845144 0.0379879 0.0379879 0.2239336 0.2239336 0.3674842 0.3674842 0.3997399 0.3997399 0.4433923 0.4433923 0.4624010 0.4624010 0.4943433 0.4943433 0.5554747 0.5554747 0.6445437 0.6445437 0.6621814 0.6621814 0.7484203 0.7484203 0.9105364 0.9105364 0.9599698 0.9599698 1.0553718 1.0553718 1.1018505 1.1018505 1.1687399 1.1687399 1.4091414 1.4091414 1.4840917 1.4840917 1.5752019 1.5752019 1.6389175 1.6389175 1.6906712 1.6906712 1.8161717 1.8161717 1.9001375 1.9001375 1.9471893 1.9471893 1.9890356 1.9890356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43833 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142166 -6.5142166 -6.5142046 -6.5142046 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045648 -6.5045648 -6.5044874 -6.5044874 -5.7618547 -5.7618547 -3.3048743 -3.3048743 -3.2771165 -3.2771165 -3.2564214 -3.2564214 -1.5117006 -1.5117006 -1.5108357 -1.5108357 -1.5075385 -1.5075385 -1.5050576 -1.5050576 -1.5042836 -1.5042836 -1.5018619 -1.5018619 -1.5013382 -1.5013382 -1.4994047 -1.4994047 -1.4985827 -1.4985827 -1.4966154 -1.4966154 -0.0848136 -0.0848136 0.0380560 0.0380560 0.2241006 0.2241006 0.3674013 0.3674013 0.3997657 0.3997657 0.4435380 0.4435380 0.4623966 0.4623966 0.4943469 0.4943469 0.5554428 0.5554428 0.6445416 0.6445416 0.6622097 0.6622097 0.7486192 0.7486192 0.9103084 0.9103084 0.9601066 0.9601066 1.0551108 1.0551108 1.1021615 1.1021615 1.1693012 1.1693012 1.4089966 1.4089966 1.4837519 1.4837519 1.5756758 1.5756758 1.6389251 1.6389251 1.6906858 1.6906858 1.8163444 1.8163444 1.8998322 1.8998322 1.9469542 1.9469542 1.9889335 1.9889335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43778 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142165 -6.5142045 -6.5142045 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045648 -6.5045648 -6.5044874 -6.5044874 -5.7618547 -5.7618547 -3.3048735 -3.3048735 -3.2771166 -3.2771166 -3.2564215 -3.2564215 -1.5116986 -1.5116986 -1.5108379 -1.5108379 -1.5075370 -1.5075370 -1.5050557 -1.5050557 -1.5042819 -1.5042819 -1.5018631 -1.5018631 -1.5013431 -1.5013431 -1.4994076 -1.4994076 -1.4985833 -1.4985833 -1.4966155 -1.4966155 -0.0851142 -0.0851142 0.0381233 0.0381233 0.2242695 0.2242695 0.3673153 0.3673153 0.3997947 0.3997947 0.4436839 0.4436839 0.4623921 0.4623921 0.4943505 0.4943505 0.5554110 0.5554110 0.6445396 0.6445396 0.6622384 0.6622384 0.7488195 0.7488195 0.9100792 0.9100792 0.9602442 0.9602442 1.0548503 1.0548503 1.1024763 1.1024763 1.1698630 1.1698630 1.4088512 1.4088512 1.4834127 1.4834127 1.5761500 1.5761500 1.6389304 1.6389304 1.6907035 1.6907035 1.8165173 1.8165173 1.8995254 1.8995254 1.9467187 1.9467187 1.9888269 1.9888269 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43722 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142164 -6.5142164 -6.5142045 -6.5142045 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045648 -6.5045648 -6.5044875 -6.5044875 -5.7618548 -5.7618548 -3.3048727 -3.3048727 -3.2771167 -3.2771167 -3.2564215 -3.2564215 -1.5116965 -1.5116965 -1.5108402 -1.5108402 -1.5075356 -1.5075356 -1.5050537 -1.5050537 -1.5042802 -1.5042802 -1.5018643 -1.5018643 -1.5013479 -1.5013479 -1.4994106 -1.4994106 -1.4985839 -1.4985839 -1.4966156 -1.4966156 -0.0854160 -0.0854160 0.0381897 0.0381897 0.2244405 0.2244405 0.3672264 0.3672264 0.3998269 0.3998269 0.4438300 0.4438300 0.4623876 0.4623876 0.4943540 0.4943540 0.5553792 0.5553792 0.6445374 0.6445374 0.6622675 0.6622675 0.7490212 0.7490212 0.9098487 0.9098487 0.9603827 0.9603827 1.0545902 1.0545902 1.1027949 1.1027949 1.1704255 1.1704255 1.4087053 1.4087053 1.4830741 1.4830741 1.5766246 1.5766246 1.6389333 1.6389333 1.6907242 1.6907242 1.8166905 1.8166905 1.8992170 1.8992170 1.9464828 1.9464828 1.9887160 1.9887160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43667 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142163 -6.5142044 -6.5142044 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044875 -6.5044875 -5.7618548 -5.7618548 -3.3048719 -3.3048719 -3.2771168 -3.2771168 -3.2564216 -3.2564216 -1.5116945 -1.5116945 -1.5108424 -1.5108424 -1.5075341 -1.5075341 -1.5050517 -1.5050517 -1.5042784 -1.5042784 -1.5018655 -1.5018655 -1.5013528 -1.5013528 -1.4994136 -1.4994136 -1.4985845 -1.4985845 -1.4966157 -1.4966157 -0.0857191 -0.0857191 0.0382551 0.0382551 0.2246134 0.2246134 0.3671345 0.3671345 0.3998623 0.3998623 0.4439762 0.4439762 0.4623831 0.4623831 0.4943574 0.4943574 0.5553475 0.5553475 0.6445353 0.6445353 0.6622971 0.6622971 0.7492242 0.7492242 0.9096171 0.9096171 0.9605221 0.9605221 1.0543308 1.0543308 1.1031172 1.1031172 1.1709884 1.1709884 1.4085588 1.4085588 1.4827360 1.4827360 1.5770997 1.5770997 1.6389338 1.6389338 1.6907481 1.6907481 1.8168639 1.8168639 1.8989072 1.8989072 1.9462464 1.9462464 1.9886010 1.9886010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43612 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142162 -6.5142162 -6.5142043 -6.5142043 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044875 -6.5044875 -5.7618549 -5.7618549 -3.3048711 -3.3048711 -3.2771168 -3.2771168 -3.2564217 -3.2564217 -1.5116924 -1.5116924 -1.5108447 -1.5108447 -1.5075326 -1.5075326 -1.5050497 -1.5050497 -1.5042766 -1.5042766 -1.5018668 -1.5018668 -1.5013577 -1.5013577 -1.4994166 -1.4994166 -1.4985851 -1.4985851 -1.4966157 -1.4966157 -0.0860235 -0.0860235 0.0383196 0.0383196 0.2247883 0.2247883 0.3670397 0.3670397 0.3999009 0.3999009 0.4441225 0.4441225 0.4623785 0.4623785 0.4943608 0.4943608 0.5553159 0.5553159 0.6445331 0.6445331 0.6623271 0.6623271 0.7494287 0.7494287 0.9093844 0.9093844 0.9606622 0.9606622 1.0540720 1.0540720 1.1034432 1.1034432 1.1715519 1.1715519 1.4084117 1.4084117 1.4823985 1.4823985 1.5775751 1.5775751 1.6389317 1.6389317 1.6907751 1.6907751 1.8170374 1.8170374 1.8985958 1.8985958 1.9460097 1.9460097 1.9884822 1.9884822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43557 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142160 -6.5142042 -6.5142042 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044876 -6.5044876 -5.7618549 -5.7618549 -3.3048702 -3.3048702 -3.2771169 -3.2771169 -3.2564217 -3.2564217 -1.5116903 -1.5116903 -1.5108470 -1.5108470 -1.5075311 -1.5075311 -1.5050477 -1.5050477 -1.5042748 -1.5042748 -1.5018681 -1.5018681 -1.5013626 -1.5013626 -1.4994197 -1.4994197 -1.4985857 -1.4985857 -1.4966158 -1.4966158 -0.0863292 -0.0863292 0.0383831 0.0383831 0.2249653 0.2249653 0.3669420 0.3669420 0.3999427 0.3999427 0.4442689 0.4442689 0.4623739 0.4623739 0.4943640 0.4943640 0.5552845 0.5552845 0.6445309 0.6445309 0.6623575 0.6623575 0.7496345 0.7496345 0.9091505 0.9091505 0.9608032 0.9608032 1.0538140 1.0538140 1.1037726 1.1037726 1.1721160 1.1721160 1.4082642 1.4082642 1.4820615 1.4820615 1.5780509 1.5780509 1.6389272 1.6389272 1.6908054 1.6908054 1.8172111 1.8172111 1.8982830 1.8982830 1.9457726 1.9457726 1.9883596 1.9883596 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43502 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142159 -6.5142041 -6.5142041 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044876 -6.5044876 -5.7618549 -5.7618549 -3.3048694 -3.3048694 -3.2771170 -3.2771170 -3.2564218 -3.2564218 -1.5116882 -1.5116882 -1.5108494 -1.5108494 -1.5075296 -1.5075296 -1.5050457 -1.5050457 -1.5042730 -1.5042730 -1.5018694 -1.5018694 -1.5013676 -1.5013676 -1.4994227 -1.4994227 -1.4985863 -1.4985863 -1.4966159 -1.4966159 -0.0866361 -0.0866361 0.0384456 0.0384456 0.2251442 0.2251442 0.3668413 0.3668413 0.3999877 0.3999877 0.4444154 0.4444154 0.4623692 0.4623692 0.4943673 0.4943673 0.5552531 0.5552531 0.6445286 0.6445286 0.6623884 0.6623884 0.7498417 0.7498417 0.9089155 0.9089155 0.9609449 0.9609449 1.0535569 1.0535569 1.1041055 1.1041055 1.1726806 1.1726806 1.4081161 1.4081161 1.4817250 1.4817250 1.5785270 1.5785270 1.6389201 1.6389201 1.6908390 1.6908390 1.8173850 1.8173850 1.8979687 1.8979687 1.9455350 1.9455350 1.9882335 1.9882335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43447 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142158 -6.5142158 -6.5142040 -6.5142040 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044876 -6.5044876 -5.7618550 -5.7618550 -3.3048686 -3.3048686 -3.2771171 -3.2771171 -3.2564219 -3.2564219 -1.5116861 -1.5116861 -1.5108517 -1.5108517 -1.5075280 -1.5075280 -1.5050437 -1.5050437 -1.5042712 -1.5042712 -1.5018708 -1.5018708 -1.5013725 -1.5013725 -1.4994258 -1.4994258 -1.4985869 -1.4985869 -1.4966159 -1.4966159 -0.0869441 -0.0869441 0.0385072 0.0385072 0.2253252 0.2253252 0.3667377 0.3667377 0.4000358 0.4000358 0.4445620 0.4445620 0.4623645 0.4623645 0.4943704 0.4943704 0.5552218 0.5552218 0.6445263 0.6445263 0.6624197 0.6624197 0.7500502 0.7500502 0.9086794 0.9086794 0.9610874 0.9610874 1.0533006 1.0533006 1.1044418 1.1044418 1.1732457 1.1732457 1.4079676 1.4079676 1.4813891 1.4813891 1.5790036 1.5790036 1.6389104 1.6389104 1.6908758 1.6908758 1.8175590 1.8175590 1.8976529 1.8976529 1.9452971 1.9452971 1.9881041 1.9881041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43392 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142157 -6.5142157 -6.5142039 -6.5142039 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044876 -6.5044876 -5.7618550 -5.7618550 -3.3048677 -3.3048677 -3.2771171 -3.2771171 -3.2564219 -3.2564219 -1.5116839 -1.5116839 -1.5108541 -1.5108541 -1.5075265 -1.5075265 -1.5050416 -1.5050416 -1.5042693 -1.5042693 -1.5018722 -1.5018722 -1.5013775 -1.5013775 -1.4994289 -1.4994289 -1.4985875 -1.4985875 -1.4966160 -1.4966160 -0.0872534 -0.0872534 0.0385677 0.0385677 0.2255082 0.2255082 0.3666311 0.3666311 0.4000870 0.4000870 0.4447087 0.4447087 0.4623598 0.4623598 0.4943734 0.4943734 0.5551907 0.5551907 0.6445240 0.6445240 0.6624515 0.6624515 0.7502601 0.7502601 0.9084423 0.9084423 0.9612306 0.9612306 1.0530454 1.0530454 1.1047814 1.1047814 1.1738114 1.1738114 1.4078186 1.4078186 1.4810538 1.4810538 1.5794805 1.5794805 1.6388981 1.6388981 1.6909161 1.6909161 1.8177330 1.8177330 1.8973357 1.8973357 1.9450588 1.9450588 1.9879714 1.9879714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43337 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142156 -6.5142156 -6.5142038 -6.5142038 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044877 -6.5044877 -5.7618551 -5.7618551 -3.3048669 -3.3048669 -3.2771172 -3.2771172 -3.2564220 -3.2564220 -1.5116818 -1.5116818 -1.5108565 -1.5108565 -1.5075249 -1.5075249 -1.5050395 -1.5050395 -1.5042675 -1.5042675 -1.5018736 -1.5018736 -1.5013825 -1.5013825 -1.4994321 -1.4994321 -1.4985881 -1.4985881 -1.4966161 -1.4966161 -0.0875638 -0.0875638 0.0386271 0.0386271 0.2256931 0.2256931 0.3665217 0.3665217 0.4001414 0.4001414 0.4448555 0.4448555 0.4623551 0.4623551 0.4943764 0.4943764 0.5551596 0.5551596 0.6445217 0.6445217 0.6624838 0.6624838 0.7504713 0.7504713 0.9082040 0.9082040 0.9613745 0.9613745 1.0527912 1.0527912 1.1051243 1.1051243 1.1743776 1.1743776 1.4076691 1.4076691 1.4807190 1.4807190 1.5799577 1.5799577 1.6388832 1.6388832 1.6909597 1.6909597 1.8179072 1.8179072 1.8970171 1.8970171 1.9448201 1.9448201 1.9878357 1.9878357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43282 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142155 -6.5142155 -6.5142037 -6.5142037 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044877 -6.5044877 -5.7618551 -5.7618551 -3.3048660 -3.3048660 -3.2771173 -3.2771173 -3.2564221 -3.2564221 -1.5116796 -1.5116796 -1.5108589 -1.5108589 -1.5075233 -1.5075233 -1.5050374 -1.5050374 -1.5042656 -1.5042656 -1.5018751 -1.5018751 -1.5013875 -1.5013875 -1.4994352 -1.4994352 -1.4985887 -1.4985887 -1.4966162 -1.4966162 -0.0878754 -0.0878754 0.0386855 0.0386855 0.2258802 0.2258802 0.3664095 0.3664095 0.4001988 0.4001988 0.4450024 0.4450024 0.4623504 0.4623504 0.4943793 0.4943793 0.5551287 0.5551287 0.6445193 0.6445193 0.6625165 0.6625165 0.7506838 0.7506838 0.9079647 0.9079647 0.9615191 0.9615191 1.0525381 1.0525381 1.1054704 1.1054704 1.1749443 1.1749443 1.4075192 1.4075192 1.4803847 1.4803847 1.5804354 1.5804354 1.6388655 1.6388655 1.6910067 1.6910067 1.8180813 1.8180813 1.8966970 1.8966970 1.9445811 1.9445811 1.9876972 1.9876972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43227 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142036 -6.5142036 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044877 -6.5044877 -5.7618552 -5.7618552 -3.3048651 -3.3048651 -3.2771174 -3.2771174 -3.2564222 -3.2564222 -1.5116774 -1.5116774 -1.5108613 -1.5108613 -1.5075217 -1.5075217 -1.5050353 -1.5050353 -1.5042637 -1.5042637 -1.5018766 -1.5018766 -1.5013926 -1.5013926 -1.4994384 -1.4994384 -1.4985893 -1.4985893 -1.4966162 -1.4966162 -0.0881881 -0.0881881 0.0387428 0.0387428 0.2260692 0.2260692 0.3662944 0.3662944 0.4002593 0.4002593 0.4451492 0.4451492 0.4623456 0.4623456 0.4943822 0.4943822 0.5550980 0.5550980 0.6445168 0.6445168 0.6625497 0.6625497 0.7508976 0.7508976 0.9077244 0.9077244 0.9616644 0.9616644 1.0522863 1.0522863 1.1058196 1.1058196 1.1755115 1.1755115 1.4073689 1.4073689 1.4800510 1.4800510 1.5809133 1.5809133 1.6388452 1.6388452 1.6910573 1.6910573 1.8182555 1.8182555 1.8963754 1.8963754 1.9443417 1.9443417 1.9875560 1.9875560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43172 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142153 -6.5142035 -6.5142035 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044878 -6.5044878 -5.7618552 -5.7618552 -3.3048642 -3.3048642 -3.2771175 -3.2771175 -3.2564222 -3.2564222 -1.5116752 -1.5116752 -1.5108638 -1.5108638 -1.5075201 -1.5075201 -1.5050332 -1.5050332 -1.5042618 -1.5042618 -1.5018781 -1.5018781 -1.5013976 -1.5013976 -1.4994417 -1.4994417 -1.4985900 -1.4985900 -1.4966163 -1.4966163 -0.0885019 -0.0885019 0.0387991 0.0387991 0.2262603 0.2262603 0.3661764 0.3661764 0.4003228 0.4003228 0.4452961 0.4452961 0.4623409 0.4623409 0.4943849 0.4943849 0.5550674 0.5550674 0.6445143 0.6445143 0.6625833 0.6625833 0.7511128 0.7511128 0.9074831 0.9074831 0.9618103 0.9618103 1.0520357 1.0520357 1.1061719 1.1061719 1.1760792 1.1760792 1.4072181 1.4072181 1.4797178 1.4797178 1.5813916 1.5813916 1.6388220 1.6388220 1.6911113 1.6911113 1.8184297 1.8184297 1.8960524 1.8960524 1.9441019 1.9441019 1.9874122 1.9874122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43117 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142152 -6.5142034 -6.5142034 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044878 -6.5044878 -5.7618553 -5.7618553 -3.3048634 -3.3048634 -3.2771175 -3.2771175 -3.2564223 -3.2564223 -1.5116730 -1.5116730 -1.5108663 -1.5108663 -1.5075185 -1.5075185 -1.5050310 -1.5050310 -1.5042599 -1.5042599 -1.5018796 -1.5018796 -1.5014027 -1.5014027 -1.4994449 -1.4994449 -1.4985906 -1.4985906 -1.4966164 -1.4966164 -0.0888168 -0.0888168 0.0388542 0.0388542 0.2264534 0.2264534 0.3660557 0.3660557 0.4003894 0.4003894 0.4454431 0.4454431 0.4623362 0.4623362 0.4943876 0.4943876 0.5550369 0.5550369 0.6445118 0.6445118 0.6626174 0.6626174 0.7513292 0.7513292 0.9072408 0.9072408 0.9619568 0.9619568 1.0517864 1.0517864 1.1065272 1.1065272 1.1766474 1.1766474 1.4070670 1.4070670 1.4793851 1.4793851 1.5818703 1.5818703 1.6387961 1.6387961 1.6911689 1.6911689 1.8186039 1.8186039 1.8957281 1.8957281 1.9438618 1.9438618 1.9872660 1.9872660 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43062 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142151 -6.5142033 -6.5142033 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044878 -6.5044878 -5.7618553 -5.7618553 -3.3048625 -3.3048625 -3.2771176 -3.2771176 -3.2564224 -3.2564224 -1.5116707 -1.5116707 -1.5108688 -1.5108688 -1.5075169 -1.5075169 -1.5050289 -1.5050289 -1.5042579 -1.5042579 -1.5018812 -1.5018812 -1.5014078 -1.5014078 -1.4994482 -1.4994482 -1.4985912 -1.4985912 -1.4966165 -1.4966165 -0.0891328 -0.0891328 0.0389082 0.0389082 0.2266486 0.2266486 0.3659322 0.3659322 0.4004589 0.4004589 0.4455900 0.4455900 0.4623315 0.4623315 0.4943903 0.4943903 0.5550066 0.5550066 0.6445093 0.6445093 0.6626521 0.6626521 0.7515469 0.7515469 0.9069975 0.9069975 0.9621039 0.9621039 1.0515386 1.0515386 1.1068855 1.1068855 1.1772161 1.1772161 1.4069155 1.4069155 1.4790530 1.4790530 1.5823493 1.5823493 1.6387674 1.6387674 1.6912300 1.6912300 1.8187780 1.8187780 1.8954022 1.8954022 1.9436214 1.9436214 1.9871175 1.9871175 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.43007 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142150 -6.5142150 -6.5142032 -6.5142032 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044878 -6.5044878 -5.7618554 -5.7618554 -3.3048616 -3.3048616 -3.2771177 -3.2771177 -3.2564224 -3.2564224 -1.5116684 -1.5116684 -1.5108713 -1.5108713 -1.5075152 -1.5075152 -1.5050267 -1.5050267 -1.5042560 -1.5042560 -1.5018829 -1.5018829 -1.5014128 -1.5014128 -1.4994514 -1.4994514 -1.4985918 -1.4985918 -1.4966165 -1.4966165 -0.0894498 -0.0894498 0.0389611 0.0389611 0.2268458 0.2268458 0.3658059 0.3658059 0.4005313 0.4005313 0.4457370 0.4457370 0.4623269 0.4623269 0.4943928 0.4943928 0.5549765 0.5549765 0.6445067 0.6445067 0.6626872 0.6626872 0.7517658 0.7517658 0.9067533 0.9067533 0.9622515 0.9622515 1.0512922 1.0512922 1.1072466 1.1072466 1.1777853 1.1777853 1.4067637 1.4067637 1.4787215 1.4787215 1.5828286 1.5828286 1.6387359 1.6387359 1.6912947 1.6912947 1.8189520 1.8189520 1.8950750 1.8950750 1.9433807 1.9433807 1.9869669 1.9869669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42952 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142149 -6.5142149 -6.5142031 -6.5142031 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044879 -6.5044879 -5.7618554 -5.7618554 -3.3048607 -3.3048607 -3.2771178 -3.2771178 -3.2564225 -3.2564225 -1.5116662 -1.5116662 -1.5108738 -1.5108738 -1.5075136 -1.5075136 -1.5050245 -1.5050245 -1.5042540 -1.5042540 -1.5018846 -1.5018846 -1.5014179 -1.5014179 -1.4994548 -1.4994548 -1.4985924 -1.4985924 -1.4966166 -1.4966166 -0.0897679 -0.0897679 0.0390128 0.0390128 0.2270451 0.2270451 0.3656769 0.3656769 0.4006067 0.4006067 0.4458839 0.4458839 0.4623223 0.4623223 0.4943953 0.4943953 0.5549466 0.5549466 0.6445041 0.6445041 0.6627228 0.6627228 0.7519861 0.7519861 0.9065081 0.9065081 0.9623997 0.9623997 1.0510474 1.0510474 1.1076106 1.1076106 1.1783549 1.1783549 1.4066115 1.4066115 1.4783904 1.4783904 1.5833082 1.5833082 1.6387015 1.6387015 1.6913631 1.6913631 1.8191259 1.8191259 1.8947464 1.8947464 1.9431396 1.9431396 1.9868143 1.9868143 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42896 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142147 -6.5142147 -6.5142030 -6.5142030 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045647 -6.5045647 -6.5044879 -6.5044879 -5.7618555 -5.7618555 -3.3048598 -3.3048598 -3.2771179 -3.2771179 -3.2564226 -3.2564226 -1.5116639 -1.5116639 -1.5108764 -1.5108764 -1.5075119 -1.5075119 -1.5050223 -1.5050223 -1.5042520 -1.5042520 -1.5018863 -1.5018863 -1.5014230 -1.5014230 -1.4994581 -1.4994581 -1.4985930 -1.4985930 -1.4966167 -1.4966167 -0.0900870 -0.0900870 0.0390633 0.0390633 0.2272464 0.2272464 0.3655452 0.3655452 0.4006849 0.4006849 0.4460308 0.4460308 0.4623177 0.4623177 0.4943977 0.4943977 0.5549168 0.5549168 0.6445014 0.6445014 0.6627589 0.6627589 0.7522075 0.7522075 0.9062620 0.9062620 0.9625484 0.9625484 1.0508042 1.0508042 1.1079774 1.1079774 1.1789250 1.1789250 1.4064590 1.4064590 1.4780599 1.4780599 1.5837881 1.5837881 1.6386642 1.6386642 1.6914351 1.6914351 1.8192997 1.8192997 1.8944163 1.8944163 1.9428983 1.9428983 1.9866598 1.9866598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42841 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142146 -6.5142028 -6.5142028 -6.5119867 -6.5119867 -6.5116543 -6.5116543 -6.5045646 -6.5045646 -6.5044879 -6.5044879 -5.7618555 -5.7618555 -3.3048588 -3.3048588 -3.2771180 -3.2771180 -3.2564227 -3.2564227 -1.5116615 -1.5116615 -1.5108790 -1.5108790 -1.5075102 -1.5075102 -1.5050201 -1.5050201 -1.5042500 -1.5042500 -1.5018880 -1.5018880 -1.5014281 -1.5014281 -1.4994615 -1.4994615 -1.4985936 -1.4985936 -1.4966168 -1.4966168 -0.0904071 -0.0904071 0.0391126 0.0391126 0.2274498 0.2274498 0.3654109 0.3654109 0.4007660 0.4007660 0.4461776 0.4461776 0.4623132 0.4623132 0.4944001 0.4944001 0.5548872 0.5548872 0.6444987 0.6444987 0.6627955 0.6627955 0.7524303 0.7524303 0.9060150 0.9060150 0.9626976 0.9626976 1.0505626 1.0505626 1.1083470 1.1083470 1.1794956 1.1794956 1.4063062 1.4063062 1.4777300 1.4777300 1.5842684 1.5842684 1.6386240 1.6386240 1.6915108 1.6915108 1.8194733 1.8194733 1.8940849 1.8940849 1.9426566 1.9426566 1.9865035 1.9865035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 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 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42786 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142145 -6.5142145 -6.5142027 -6.5142027 -6.5119866 -6.5119866 -6.5116543 -6.5116543 -6.5045646 -6.5045646 -6.5044880 -6.5044880 -5.7618556 -5.7618556 -3.3048579 -3.3048579 -3.2771180 -3.2771180 -3.2564227 -3.2564227 -1.5116592 -1.5116592 -1.5108816 -1.5108816 -1.5075085 -1.5075085 -1.5050178 -1.5050178 -1.5042479 -1.5042479 -1.5018898 -1.5018898 -1.5014332 -1.5014332 -1.4994649 -1.4994649 -1.4985943 -1.4985943 -1.4966169 -1.4966169 -0.0907282 -0.0907282 0.0391608 0.0391608 0.2276552 0.2276552 0.3652739 0.3652739 0.4008498 0.4008498 0.4463244 0.4463244 0.4623088 0.4623088 0.4944024 0.4944024 0.5548578 0.5548578 0.6444959 0.6444959 0.6628326 0.6628326 0.7526542 0.7526542 0.9057672 0.9057672 0.9628473 0.9628473 1.0503227 1.0503227 1.1087192 1.1087192 1.1800667 1.1800667 1.4061532 1.4061532 1.4774005 1.4774005 1.5847489 1.5847489 1.6385809 1.6385809 1.6915902 1.6915902 1.8196468 1.8196468 1.8937520 1.8937520 1.9424147 1.9424147 1.9863456 1.9863456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.010 1107.763 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42731 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142036 -6.5142036 -6.5142017 -6.5142017 -6.5119834 -6.5119834 -6.5116531 -6.5116531 -6.5045630 -6.5045630 -6.5044875 -6.5044875 -5.7618556 -5.7618556 -3.3048566 -3.3048566 -3.2771181 -3.2771181 -3.2564228 -3.2564228 -1.5115431 -1.5115431 -1.5108795 -1.5108795 -1.5074516 -1.5074516 -1.5049743 -1.5049743 -1.5042300 -1.5042300 -1.5018909 -1.5018909 -1.5013738 -1.5013738 -1.4994620 -1.4994620 -1.4985772 -1.4985772 -1.4966101 -1.4966101 -0.0910503 -0.0910503 0.0392078 0.0392078 0.2278638 0.2278638 0.3651344 0.3651344 0.4009366 0.4009366 0.4464723 0.4464723 0.4623048 0.4623048 0.4944056 0.4944056 0.5548294 0.5548294 0.6444948 0.6444948 0.6628767 0.6628767 0.7528878 0.7528878 0.9055189 0.9055189 0.9629995 0.9629995 1.0500851 1.0500851 1.1090955 1.1090955 1.1806470 1.1806470 1.4060059 1.4060059 1.4770785 1.4770785 1.5852547 1.5852547 1.6385376 1.6385376 1.6917599 1.6917599 1.8198335 1.8198335 1.8934356 1.8934356 1.9421857 1.9421857 1.9861919 1.9861919 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2971.159 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42676 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142035 -6.5142035 -6.5142016 -6.5142016 -6.5119834 -6.5119834 -6.5116532 -6.5116532 -6.5045630 -6.5045630 -6.5044876 -6.5044876 -5.7618557 -5.7618557 -3.3048556 -3.3048556 -3.2771182 -3.2771182 -3.2564229 -3.2564229 -1.5115411 -1.5115411 -1.5108821 -1.5108821 -1.5074500 -1.5074500 -1.5049721 -1.5049721 -1.5042279 -1.5042279 -1.5018929 -1.5018929 -1.5013789 -1.5013789 -1.4994654 -1.4994654 -1.4985779 -1.4985779 -1.4966102 -1.4966102 -0.0913733 -0.0913733 0.0392535 0.0392535 0.2280734 0.2280734 0.3649923 0.3649923 0.4010259 0.4010259 0.4466189 0.4466189 0.4623006 0.4623006 0.4944077 0.4944077 0.5548004 0.5548004 0.6444920 0.6444920 0.6629148 0.6629148 0.7531141 0.7531141 0.9052693 0.9052693 0.9631500 0.9631500 1.0498488 1.0498488 1.1094730 1.1094730 1.1812189 1.1812189 1.4058523 1.4058523 1.4767501 1.4767501 1.5857357 1.5857357 1.6384885 1.6384885 1.6918470 1.6918470 1.8200065 1.8200065 1.8930998 1.8930998 1.9419432 1.9419432 1.9860309 1.9860309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 694 4 allocate phsc 0.0 MB dimensions 694 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42621 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142034 -6.5142034 -6.5142015 -6.5142015 -6.5119834 -6.5119834 -6.5116532 -6.5116532 -6.5045630 -6.5045630 -6.5044876 -6.5044876 -5.7618557 -5.7618557 -3.3048547 -3.3048547 -3.2771183 -3.2771183 -3.2564229 -3.2564229 -1.5115390 -1.5115390 -1.5108847 -1.5108847 -1.5074483 -1.5074483 -1.5049699 -1.5049699 -1.5042258 -1.5042258 -1.5018949 -1.5018949 -1.5013840 -1.5013840 -1.4994688 -1.4994688 -1.4985786 -1.4985786 -1.4966103 -1.4966103 -0.0916972 -0.0916972 0.0392979 0.0392979 0.2282850 0.2282850 0.3648476 0.3648476 0.4011180 0.4011180 0.4467654 0.4467654 0.4622964 0.4622964 0.4944098 0.4944098 0.5547716 0.5547716 0.6444891 0.6444891 0.6629535 0.6629535 0.7533416 0.7533416 0.9050189 0.9050189 0.9633009 0.9633009 1.0496144 1.0496144 1.1098531 1.1098531 1.1817912 1.1817912 1.4056985 1.4056985 1.4764222 1.4764222 1.5862170 1.5862170 1.6384365 1.6384365 1.6919379 1.6919379 1.8201793 1.8201793 1.8927627 1.8927627 1.9417005 1.9417005 1.9858686 1.9858686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1095.030 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42566 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142033 -6.5142033 -6.5141997 -6.5141997 -6.5119794 -6.5119794 -6.5116527 -6.5116527 -6.5045619 -6.5045619 -6.5044869 -6.5044869 -5.7618557 -5.7618557 -3.3048535 -3.3048535 -3.2771178 -3.2771178 -3.2564229 -3.2564229 -1.5114726 -1.5114726 -1.5108866 -1.5108866 -1.5074420 -1.5074420 -1.5049483 -1.5049483 -1.5042219 -1.5042219 -1.5018705 -1.5018705 -1.5013889 -1.5013889 -1.4994601 -1.4994601 -1.4985728 -1.4985728 -1.4965864 -1.4965864 -0.0920221 -0.0920221 0.0393416 0.0393416 0.2284992 0.2284992 0.3647008 0.3647008 0.4012129 0.4012129 0.4469130 0.4469130 0.4622981 0.4622981 0.4944195 0.4944195 0.5547444 0.5547444 0.6444873 0.6444873 0.6629942 0.6629942 0.7535727 0.7535727 0.9047678 0.9047678 0.9634529 0.9634529 1.0493822 1.0493822 1.1102371 1.1102371 1.1823646 1.1823646 1.4055474 1.4055474 1.4761008 1.4761008 1.5867057 1.5867057 1.6384002 1.6384002 1.6920341 1.6920341 1.8203727 1.8203727 1.8924362 1.8924362 1.9415017 1.9415017 1.9857376 1.9857376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42511 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142032 -6.5142032 -6.5141995 -6.5141995 -6.5119794 -6.5119794 -6.5116527 -6.5116527 -6.5045619 -6.5045619 -6.5044869 -6.5044869 -5.7618558 -5.7618558 -3.3048526 -3.3048526 -3.2771179 -3.2771179 -3.2564229 -3.2564229 -1.5114704 -1.5114704 -1.5108893 -1.5108893 -1.5074403 -1.5074403 -1.5049461 -1.5049461 -1.5042198 -1.5042198 -1.5018727 -1.5018727 -1.5013940 -1.5013940 -1.4994636 -1.4994636 -1.4985735 -1.4985735 -1.4965865 -1.4965865 -0.0923479 -0.0923479 0.0393835 0.0393835 0.2287150 0.2287150 0.3645512 0.3645512 0.4013101 0.4013101 0.4470593 0.4470593 0.4622941 0.4622941 0.4944214 0.4944214 0.5547161 0.5547161 0.6444843 0.6444843 0.6630339 0.6630339 0.7538026 0.7538026 0.9045157 0.9045157 0.9636044 0.9636044 1.0491518 1.0491518 1.1106221 1.1106221 1.1829378 1.1829378 1.4053932 1.4053932 1.4757740 1.4757740 1.5871877 1.5871877 1.6383421 1.6383421 1.6921324 1.6921324 1.8205450 1.8205450 1.8920961 1.8920961 1.9412585 1.9412585 1.9855729 1.9855729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1095.030 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42456 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5142031 -6.5141994 -6.5141994 -6.5119794 -6.5119794 -6.5116528 -6.5116528 -6.5045619 -6.5045619 -6.5044870 -6.5044870 -5.7618558 -5.7618558 -3.3048516 -3.3048516 -3.2771179 -3.2771179 -3.2564230 -3.2564230 -1.5114682 -1.5114682 -1.5108920 -1.5108920 -1.5074386 -1.5074386 -1.5049438 -1.5049438 -1.5042177 -1.5042177 -1.5018750 -1.5018750 -1.5013990 -1.5013990 -1.4994671 -1.4994671 -1.4985742 -1.4985742 -1.4965867 -1.4965867 -0.0926745 -0.0926745 0.0394242 0.0394242 0.2289328 0.2289328 0.3643991 0.3643991 0.4014099 0.4014099 0.4472053 0.4472053 0.4622903 0.4622903 0.4944233 0.4944233 0.5546880 0.5546880 0.6444813 0.6444813 0.6630743 0.6630743 0.7540337 0.7540337 0.9042629 0.9042629 0.9637563 0.9637563 1.0489234 1.0489234 1.1110095 1.1110095 1.1835114 1.1835114 1.4052388 1.4052388 1.4754476 1.4754476 1.5876699 1.5876699 1.6382811 1.6382811 1.6922346 1.6922346 1.8207169 1.8207169 1.8917546 1.8917546 1.9410150 1.9410150 1.9854071 1.9854071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42401 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142031 -6.5142031 -6.5141993 -6.5141993 -6.5119794 -6.5119794 -6.5116528 -6.5116528 -6.5045619 -6.5045619 -6.5044870 -6.5044870 -5.7618559 -5.7618559 -3.3048506 -3.3048506 -3.2771180 -3.2771180 -3.2564231 -3.2564231 -1.5114661 -1.5114661 -1.5108948 -1.5108948 -1.5074369 -1.5074369 -1.5049416 -1.5049416 -1.5042155 -1.5042155 -1.5018773 -1.5018773 -1.5014041 -1.5014041 -1.4994707 -1.4994707 -1.4985749 -1.4985749 -1.4965868 -1.4965868 -0.0930021 -0.0930021 0.0394635 0.0394635 0.2291527 0.2291527 0.3642447 0.3642447 0.4015123 0.4015123 0.4473512 0.4473512 0.4622867 0.4622867 0.4944252 0.4944252 0.5546601 0.5546601 0.6444782 0.6444782 0.6631151 0.6631151 0.7542659 0.7542659 0.9040093 0.9040093 0.9639084 0.9639084 1.0486972 1.0486972 1.1113993 1.1113993 1.1840855 1.1840855 1.4050842 1.4050842 1.4751218 1.4751218 1.5881523 1.5881523 1.6382171 1.6382171 1.6923405 1.6923405 1.8208886 1.8208886 1.8914117 1.8914117 1.9407714 1.9407714 1.9852403 1.9852403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2920.080 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42346 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5142030 -6.5141991 -6.5141991 -6.5119794 -6.5119794 -6.5116528 -6.5116528 -6.5045619 -6.5045619 -6.5044870 -6.5044870 -5.7618559 -5.7618559 -3.3048497 -3.3048497 -3.2771181 -3.2771181 -3.2564232 -3.2564232 -1.5114639 -1.5114639 -1.5108975 -1.5108975 -1.5074351 -1.5074351 -1.5049393 -1.5049393 -1.5042134 -1.5042134 -1.5018797 -1.5018797 -1.5014092 -1.5014092 -1.4994742 -1.4994742 -1.4985756 -1.4985756 -1.4965870 -1.4965870 -0.0933305 -0.0933305 0.0395015 0.0395015 0.2293747 0.2293747 0.3640880 0.3640880 0.4016171 0.4016171 0.4474969 0.4474969 0.4622833 0.4622833 0.4944270 0.4944270 0.5546324 0.5546324 0.6444751 0.6444751 0.6631566 0.6631566 0.7544992 0.7544992 0.9037550 0.9037550 0.9640607 0.9640607 1.0484731 1.0484731 1.1117914 1.1117914 1.1846600 1.1846600 1.4049295 1.4049295 1.4747965 1.4747965 1.5886350 1.5886350 1.6381501 1.6381501 1.6924502 1.6924502 1.8210598 1.8210598 1.8910674 1.8910674 1.9405275 1.9405275 1.9850725 1.9850725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5475.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3128.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1095.030 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42291 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142029 -6.5142029 -6.5141990 -6.5141990 -6.5119794 -6.5119794 -6.5116528 -6.5116528 -6.5045619 -6.5045619 -6.5044871 -6.5044871 -5.7618560 -5.7618560 -3.3048487 -3.3048487 -3.2771182 -3.2771182 -3.2564233 -3.2564233 -1.5114617 -1.5114617 -1.5109003 -1.5109003 -1.5074334 -1.5074334 -1.5049370 -1.5049370 -1.5042112 -1.5042112 -1.5018821 -1.5018821 -1.5014143 -1.5014143 -1.4994778 -1.4994778 -1.4985762 -1.4985762 -1.4965871 -1.4965871 -0.0936597 -0.0936597 0.0395383 0.0395383 0.2295988 0.2295988 0.3639290 0.3639290 0.4017243 0.4017243 0.4476423 0.4476423 0.4622801 0.4622801 0.4944288 0.4944288 0.5546050 0.5546050 0.6444720 0.6444720 0.6631986 0.6631986 0.7547337 0.7547337 0.9034999 0.9034999 0.9642133 0.9642133 1.0482513 1.0482513 1.1121859 1.1121859 1.1852348 1.1852348 1.4047746 1.4047746 1.4744718 1.4744718 1.5891180 1.5891180 1.6380801 1.6380801 1.6925638 1.6925638 1.8212307 1.8212307 1.8907217 1.8907217 1.9402834 1.9402834 1.9849038 1.9849038 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 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 15 688 4 allocate phsc 0.0 MB dimensions 688 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42236 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142016 -6.5142016 -6.5141966 -6.5141966 -6.5119786 -6.5119786 -6.5116524 -6.5116524 -6.5045603 -6.5045603 -6.5044868 -6.5044868 -5.7618560 -5.7618560 -3.3048472 -3.3048472 -3.2771183 -3.2771183 -3.2564231 -3.2564231 -1.5114446 -1.5114446 -1.5109003 -1.5109003 -1.5074284 -1.5074284 -1.5049050 -1.5049050 -1.5041905 -1.5041905 -1.5018197 -1.5018197 -1.5014148 -1.5014148 -1.4994800 -1.4994800 -1.4985688 -1.4985688 -1.4965856 -1.4965856 -0.0939898 -0.0939898 0.0395745 0.0395745 0.2298253 0.2298253 0.3637702 0.3637702 0.4018339 0.4018339 0.4477878 0.4477878 0.4622798 0.4622798 0.4944329 0.4944329 0.5545779 0.5545779 0.6444714 0.6444714 0.6632432 0.6632432 0.7549696 0.7549696 0.9032441 0.9032441 0.9643662 0.9643662 1.0480332 1.0480332 1.1125840 1.1125840 1.1858101 1.1858101 1.4046199 1.4046199 1.4741502 1.4741502 1.5896012 1.5896012 1.6380078 1.6380078 1.6927205 1.6927205 1.8214044 1.8214044 1.8903765 1.8903765 1.9400393 1.9400393 1.9847351 1.9847351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 688 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 15 688 4 allocate phsc 0.0 MB dimensions 688 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5427.678 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5427.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3101.530 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42181 MATRIX SIZE 688 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142015 -6.5142015 -6.5141964 -6.5141964 -6.5119786 -6.5119786 -6.5116524 -6.5116524 -6.5045603 -6.5045603 -6.5044868 -6.5044868 -5.7618561 -5.7618561 -3.3048462 -3.3048462 -3.2771183 -3.2771183 -3.2564232 -3.2564232 -1.5114424 -1.5114424 -1.5109031 -1.5109031 -1.5074267 -1.5074267 -1.5049027 -1.5049027 -1.5041883 -1.5041883 -1.5018226 -1.5018226 -1.5014196 -1.5014196 -1.4994836 -1.4994836 -1.4985695 -1.4985695 -1.4965858 -1.4965858 -0.0943206 -0.0943206 0.0396085 0.0396085 0.2300535 0.2300535 0.3636067 0.3636067 0.4019458 0.4019458 0.4479327 0.4479327 0.4622771 0.4622771 0.4944346 0.4944346 0.5545510 0.5545510 0.6444681 0.6444681 0.6632864 0.6632864 0.7552063 0.7552063 0.9029876 0.9029876 0.9645190 0.9645190 1.0478160 1.0478160 1.1129829 1.1129829 1.1863858 1.1863858 1.4044649 1.4044649 1.4738265 1.4738265 1.5900846 1.5900846 1.6379319 1.6379319 1.6928416 1.6928416 1.8215745 1.8215745 1.8900280 1.8900280 1.9397948 1.9397948 1.9845650 1.9845650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 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 15 692 4 allocate phsc 0.0 MB dimensions 692 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6627.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2945.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42126 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142015 -6.5142015 -6.5141964 -6.5141964 -6.5119813 -6.5119813 -6.5116537 -6.5116537 -6.5045617 -6.5045617 -6.5044912 -6.5044912 -5.7618562 -5.7618562 -3.3048453 -3.3048453 -3.2771191 -3.2771191 -3.2564247 -3.2564247 -1.5114421 -1.5114421 -1.5109081 -1.5109081 -1.5074252 -1.5074252 -1.5049074 -1.5049074 -1.5041869 -1.5041869 -1.5018292 -1.5018292 -1.5014898 -1.5014898 -1.4995141 -1.4995141 -1.4986551 -1.4986551 -1.4965996 -1.4965996 -0.0946523 -0.0946523 0.0396409 0.0396409 0.2302837 0.2302837 0.3634400 0.3634400 0.4020593 0.4020593 0.4480747 0.4480747 0.4622738 0.4622738 0.4944215 0.4944215 0.5545234 0.5545234 0.6444642 0.6444642 0.6633289 0.6633289 0.7554368 0.7554368 0.9027293 0.9027293 0.9646719 0.9646719 1.0476008 1.0476008 1.1133813 1.1133813 1.1869612 1.1869612 1.4043095 1.4043095 1.4735003 1.4735003 1.5905680 1.5905680 1.6378389 1.6378389 1.6929328 1.6929328 1.8217110 1.8217110 1.8896719 1.8896719 1.9394686 1.9394686 1.9843485 1.9843485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 692 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 15 692 4 allocate phsc 0.0 MB dimensions 692 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.932 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5522.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3155.942 Mflops Seclr4(Backtransform (CPU)) : 0.010 1101.387 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.42070 MATRIX SIZE 692 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142014 -6.5142014 -6.5141963 -6.5141963 -6.5119813 -6.5119813 -6.5116537 -6.5116537 -6.5045617 -6.5045617 -6.5044913 -6.5044913 -5.7618563 -5.7618563 -3.3048442 -3.3048442 -3.2771192 -3.2771192 -3.2564247 -3.2564247 -1.5114399 -1.5114399 -1.5109110 -1.5109110 -1.5074234 -1.5074234 -1.5049051 -1.5049051 -1.5041847 -1.5041847 -1.5018319 -1.5018319 -1.5014948 -1.5014948 -1.4995179 -1.4995179 -1.4986557 -1.4986557 -1.4965998 -1.4965998 -0.0949848 -0.0949848 0.0396723 0.0396723 0.2305161 0.2305161 0.3632721 0.3632721 0.4021757 0.4021757 0.4482189 0.4482189 0.4622716 0.4622716 0.4944231 0.4944231 0.5544970 0.5544970 0.6444609 0.6444609 0.6633732 0.6633732 0.7556757 0.7556757 0.9024714 0.9024714 0.9648250 0.9648250 1.0473884 1.0473884 1.1137845 1.1137845 1.1875376 1.1875376 1.4041542 1.4041542 1.4731776 1.4731776 1.5910518 1.5910518 1.6377567 1.6377567 1.6930616 1.6930616 1.8218802 1.8218802 1.8893208 1.8893208 1.9392234 1.9392234 1.9841770 1.9841770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 239.148967981339 Maximum CPU time: 234.370000000000