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 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 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 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46531 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142362 -6.5142362 -6.5141968 -6.5141968 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045250 -6.5045250 -5.7618530 -5.7618530 -3.3049059 -3.3049059 -3.2771171 -3.2771171 -3.2564216 -3.2564216 -1.5117872 -1.5117872 -1.5104896 -1.5104896 -1.5080221 -1.5080221 -1.5050050 -1.5050050 -1.5044254 -1.5044254 -1.5022498 -1.5022498 -1.5011543 -1.5011543 -1.4992888 -1.4992888 -1.4984431 -1.4984431 -1.4971476 -1.4971476 -0.0583513 -0.0583513 0.0353831 0.0353831 0.2188091 0.2188091 0.2362474 0.2362474 0.4340969 0.4340969 0.4641375 0.4641375 0.4769702 0.4769702 0.5012597 0.5012597 0.5889876 0.5889876 0.6606244 0.6606244 0.7588685 0.7588685 0.8136448 0.8136448 0.8233735 0.8233735 0.9922118 0.9922118 0.9951766 0.9951766 1.0757453 1.0757453 1.0786107 1.0786107 1.4169403 1.4169403 1.4384277 1.4384277 1.4868354 1.4868354 1.5596955 1.5596955 1.7293134 1.7293134 1.7771200 1.7771200 1.9263262 1.9263262 1.9722638 1.9722638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46586 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142362 -6.5142362 -6.5141968 -6.5141968 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045250 -6.5045250 -5.7618530 -5.7618530 -3.3049063 -3.3049063 -3.2771170 -3.2771170 -3.2564216 -3.2564216 -1.5117879 -1.5117879 -1.5104887 -1.5104887 -1.5080231 -1.5080231 -1.5050061 -1.5050061 -1.5044263 -1.5044263 -1.5022493 -1.5022493 -1.5011513 -1.5011513 -1.4992869 -1.4992869 -1.4984429 -1.4984429 -1.4971476 -1.4971476 -0.0582354 -0.0582354 0.0355704 0.0355704 0.2186426 0.2186426 0.2360059 0.2360059 0.4340720 0.4340720 0.4642011 0.4642011 0.4769539 0.4769539 0.5012567 0.5012567 0.5890624 0.5890624 0.6606384 0.6606384 0.7590684 0.7590684 0.8133732 0.8133732 0.8235011 0.8235011 0.9923456 0.9923456 0.9950802 0.9950802 1.0754939 1.0754939 1.0783502 1.0783502 1.4172743 1.4172743 1.4386890 1.4386890 1.4863856 1.4863856 1.5593782 1.5593782 1.7294869 1.7294869 1.7771922 1.7771922 1.9260895 1.9260895 1.9721435 1.9721435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46641 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142363 -6.5142363 -6.5141968 -6.5141968 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045250 -6.5045250 -5.7618530 -5.7618530 -3.3049068 -3.3049068 -3.2771170 -3.2771170 -3.2564215 -3.2564215 -1.5117886 -1.5117886 -1.5104877 -1.5104877 -1.5080240 -1.5080240 -1.5050072 -1.5050072 -1.5044273 -1.5044273 -1.5022489 -1.5022489 -1.5011484 -1.5011484 -1.4992849 -1.4992849 -1.4984427 -1.4984427 -1.4971477 -1.4971477 -0.0581211 -0.0581211 0.0357552 0.0357552 0.2184786 0.2184786 0.2357676 0.2357676 0.4340476 0.4340476 0.4642638 0.4642638 0.4769378 0.4769378 0.5012537 0.5012537 0.5891360 0.5891360 0.6606522 0.6606522 0.7592674 0.7592674 0.8131036 0.8131036 0.8236268 0.8236268 0.9924784 0.9924784 0.9949855 0.9949855 1.0752460 1.0752460 1.0780928 1.0780928 1.4176075 1.4176075 1.4389476 1.4389476 1.4859385 1.4859385 1.5590645 1.5590645 1.7296581 1.7296581 1.7772634 1.7772634 1.9258560 1.9258560 1.9720250 1.9720250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 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 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46696 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142364 -6.5142364 -6.5141969 -6.5141969 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045249 -6.5045249 -5.7618530 -5.7618530 -3.3049072 -3.3049072 -3.2771169 -3.2771169 -3.2564215 -3.2564215 -1.5117893 -1.5117893 -1.5104868 -1.5104868 -1.5080249 -1.5080249 -1.5050082 -1.5050082 -1.5044282 -1.5044282 -1.5022485 -1.5022485 -1.5011455 -1.5011455 -1.4992830 -1.4992830 -1.4984424 -1.4984424 -1.4971477 -1.4971477 -0.0580086 -0.0580086 0.0359375 0.0359375 0.2183171 0.2183171 0.2355328 0.2355328 0.4340236 0.4340236 0.4643256 0.4643256 0.4769221 0.4769221 0.5012506 0.5012506 0.5892086 0.5892086 0.6606658 0.6606658 0.7594654 0.7594654 0.8128361 0.8128361 0.8237505 0.8237505 0.9926102 0.9926102 0.9948927 0.9948927 1.0750017 1.0750017 1.0778385 1.0778385 1.4179399 1.4179399 1.4392033 1.4392033 1.4854941 1.4854941 1.5587545 1.5587545 1.7298270 1.7298270 1.7773336 1.7773336 1.9256259 1.9256259 1.9719082 1.9719082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46751 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142364 -6.5142364 -6.5141969 -6.5141969 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045249 -6.5045249 -5.7618529 -5.7618529 -3.3049076 -3.3049076 -3.2771169 -3.2771169 -3.2564215 -3.2564215 -1.5117900 -1.5117900 -1.5104859 -1.5104859 -1.5080258 -1.5080258 -1.5050092 -1.5050092 -1.5044291 -1.5044291 -1.5022481 -1.5022481 -1.5011426 -1.5011426 -1.4992811 -1.4992811 -1.4984422 -1.4984422 -1.4971478 -1.4971478 -0.0578977 -0.0578977 0.0361172 0.0361172 0.2181580 0.2181580 0.2353013 0.2353013 0.4339999 0.4339999 0.4643865 0.4643865 0.4769065 0.4769065 0.5012476 0.5012476 0.5892800 0.5892800 0.6606792 0.6606792 0.7596622 0.7596622 0.8125706 0.8125706 0.8238723 0.8238723 0.9927410 0.9927410 0.9948017 0.9948017 1.0747609 1.0747609 1.0775873 1.0775873 1.4182713 1.4182713 1.4394562 1.4394562 1.4850526 1.4850526 1.5584483 1.5584483 1.7299936 1.7299936 1.7774027 1.7774027 1.9253992 1.9253992 1.9717931 1.9717931 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46806 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142365 -6.5142365 -6.5141970 -6.5141970 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045249 -6.5045249 -5.7618529 -5.7618529 -3.3049081 -3.3049081 -3.2771169 -3.2771169 -3.2564214 -3.2564214 -1.5117906 -1.5117906 -1.5104850 -1.5104850 -1.5080267 -1.5080267 -1.5050103 -1.5050103 -1.5044300 -1.5044300 -1.5022477 -1.5022477 -1.5011398 -1.5011398 -1.4992793 -1.4992793 -1.4984420 -1.4984420 -1.4971478 -1.4971478 -0.0577886 -0.0577886 0.0362944 0.0362944 0.2180015 0.2180015 0.2350732 0.2350732 0.4339767 0.4339767 0.4644464 0.4644464 0.4768913 0.4768913 0.5012445 0.5012445 0.5893503 0.5893503 0.6606924 0.6606924 0.7598580 0.7598580 0.8123073 0.8123073 0.8239922 0.8239922 0.9928707 0.9928707 0.9947126 0.9947126 1.0745237 1.0745237 1.0773393 1.0773393 1.4186017 1.4186017 1.4397061 1.4397061 1.4846139 1.4846139 1.5581459 1.5581459 1.7301578 1.7301578 1.7774708 1.7774708 1.9251758 1.9251758 1.9716799 1.9716799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46861 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142366 -6.5142366 -6.5141970 -6.5141970 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045249 -6.5045249 -5.7618529 -5.7618529 -3.3049085 -3.3049085 -3.2771168 -3.2771168 -3.2564214 -3.2564214 -1.5117913 -1.5117913 -1.5104841 -1.5104841 -1.5080275 -1.5080275 -1.5050113 -1.5050113 -1.5044309 -1.5044309 -1.5022473 -1.5022473 -1.5011370 -1.5011370 -1.4992774 -1.4992774 -1.4984418 -1.4984418 -1.4971478 -1.4971478 -0.0576812 -0.0576812 0.0364689 0.0364689 0.2178475 0.2178475 0.2348486 0.2348486 0.4339538 0.4339538 0.4645055 0.4645055 0.4768763 0.4768763 0.5012415 0.5012415 0.5894194 0.5894194 0.6607053 0.6607053 0.7600525 0.7600525 0.8120461 0.8120461 0.8241102 0.8241102 0.9929993 0.9929993 0.9946252 0.9946252 1.0742901 1.0742901 1.0770945 1.0770945 1.4189311 1.4189311 1.4399530 1.4399530 1.4841781 1.4841781 1.5578473 1.5578473 1.7303196 1.7303196 1.7775378 1.7775378 1.9249558 1.9249558 1.9715684 1.9715684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46916 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142366 -6.5142366 -6.5141971 -6.5141971 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045249 -6.5045249 -5.7618529 -5.7618529 -3.3049089 -3.3049089 -3.2771168 -3.2771168 -3.2564214 -3.2564214 -1.5117919 -1.5117919 -1.5104832 -1.5104832 -1.5080284 -1.5080284 -1.5050122 -1.5050122 -1.5044318 -1.5044318 -1.5022469 -1.5022469 -1.5011343 -1.5011343 -1.4992756 -1.4992756 -1.4984416 -1.4984416 -1.4971478 -1.4971478 -0.0575755 -0.0575755 0.0366409 0.0366409 0.2176960 0.2176960 0.2346274 0.2346274 0.4339314 0.4339314 0.4645636 0.4645636 0.4768616 0.4768616 0.5012384 0.5012384 0.5894875 0.5894875 0.6607181 0.6607181 0.7602458 0.7602458 0.8117873 0.8117873 0.8242263 0.8242263 0.9931268 0.9931268 0.9945396 0.9945396 1.0740602 1.0740602 1.0768530 1.0768530 1.4192593 1.4192593 1.4401968 1.4401968 1.4837454 1.4837454 1.5575527 1.5575527 1.7304790 1.7304790 1.7776037 1.7776037 1.9247393 1.9247393 1.9714587 1.9714587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46971 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142367 -6.5141971 -6.5141971 -6.5119863 -6.5119863 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045248 -6.5045248 -5.7618529 -5.7618529 -3.3049093 -3.3049093 -3.2771167 -3.2771167 -3.2564213 -3.2564213 -1.5117925 -1.5117925 -1.5104824 -1.5104824 -1.5080292 -1.5080292 -1.5050132 -1.5050132 -1.5044326 -1.5044326 -1.5022465 -1.5022465 -1.5011316 -1.5011316 -1.4992739 -1.4992739 -1.4984413 -1.4984413 -1.4971479 -1.4971479 -0.0574715 -0.0574715 0.0368102 0.0368102 0.2175470 0.2175470 0.2344097 0.2344097 0.4339094 0.4339094 0.4646208 0.4646208 0.4768472 0.4768472 0.5012354 0.5012354 0.5895543 0.5895543 0.6607307 0.6607307 0.7604378 0.7604378 0.8115307 0.8115307 0.8243404 0.8243404 0.9932530 0.9932530 0.9944557 0.9944557 1.0738339 1.0738339 1.0766147 1.0766147 1.4195862 1.4195862 1.4404376 1.4404376 1.4833157 1.4833157 1.5572620 1.5572620 1.7306359 1.7306359 1.7776686 1.7776686 1.9245261 1.9245261 1.9713508 1.9713508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47026 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142367 -6.5142367 -6.5141971 -6.5141971 -6.5119862 -6.5119862 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045248 -6.5045248 -5.7618528 -5.7618528 -3.3049097 -3.3049097 -3.2771167 -3.2771167 -3.2564213 -3.2564213 -1.5117932 -1.5117932 -1.5104815 -1.5104815 -1.5080300 -1.5080300 -1.5050142 -1.5050142 -1.5044335 -1.5044335 -1.5022461 -1.5022461 -1.5011290 -1.5011290 -1.4992721 -1.4992721 -1.4984411 -1.4984411 -1.4971479 -1.4971479 -0.0573693 -0.0573693 0.0369769 0.0369769 0.2174005 0.2174005 0.2341955 0.2341955 0.4338877 0.4338877 0.4646771 0.4646771 0.4768330 0.4768330 0.5012324 0.5012324 0.5896201 0.5896201 0.6607430 0.6607430 0.7606285 0.7606285 0.8112766 0.8112766 0.8244525 0.8244525 0.9933780 0.9933780 0.9943736 0.9943736 1.0736112 1.0736112 1.0763798 1.0763798 1.4199119 1.4199119 1.4406753 1.4406753 1.4828893 1.4828893 1.5569754 1.5569754 1.7307905 1.7307905 1.7777323 1.7777323 1.9243165 1.9243165 1.9712447 1.9712447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47081 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142368 -6.5142368 -6.5141972 -6.5141972 -6.5119862 -6.5119862 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045248 -6.5045248 -5.7618528 -5.7618528 -3.3049101 -3.3049101 -3.2771167 -3.2771167 -3.2564213 -3.2564213 -1.5117938 -1.5117938 -1.5104807 -1.5104807 -1.5080308 -1.5080308 -1.5050151 -1.5050151 -1.5044343 -1.5044343 -1.5022457 -1.5022457 -1.5011264 -1.5011264 -1.4992704 -1.4992704 -1.4984409 -1.4984409 -1.4971479 -1.4971479 -0.0572689 -0.0572689 0.0371409 0.0371409 0.2172566 0.2172566 0.2339848 0.2339848 0.4338665 0.4338665 0.4647324 0.4647324 0.4768191 0.4768191 0.5012293 0.5012293 0.5896846 0.5896846 0.6607551 0.6607551 0.7608177 0.7608177 0.8110249 0.8110249 0.8245627 0.8245627 0.9935017 0.9935017 0.9942933 0.9942933 1.0733922 1.0733922 1.0761483 1.0761483 1.4202361 1.4202361 1.4409098 1.4409098 1.4824662 1.4824662 1.5566928 1.5566928 1.7309425 1.7309425 1.7777950 1.7777950 1.9241103 1.9241103 1.9711405 1.9711405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47137 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142368 -6.5142368 -6.5141972 -6.5141972 -6.5119862 -6.5119862 -6.5116755 -6.5116755 -6.5045475 -6.5045475 -6.5045248 -6.5045248 -5.7618528 -5.7618528 -3.3049105 -3.3049105 -3.2771166 -3.2771166 -3.2564212 -3.2564212 -1.5117944 -1.5117944 -1.5104799 -1.5104799 -1.5080316 -1.5080316 -1.5050160 -1.5050160 -1.5044351 -1.5044351 -1.5022453 -1.5022453 -1.5011239 -1.5011239 -1.4992688 -1.4992688 -1.4984407 -1.4984407 -1.4971479 -1.4971479 -0.0571702 -0.0571702 0.0373022 0.0373022 0.2171152 0.2171152 0.2337777 0.2337777 0.4338457 0.4338457 0.4647868 0.4647868 0.4768055 0.4768055 0.5012263 0.5012263 0.5897481 0.5897481 0.6607670 0.6607670 0.7610055 0.7610055 0.8107758 0.8107758 0.8246710 0.8246710 0.9936240 0.9936240 0.9942147 0.9942147 1.0731770 1.0731770 1.0759201 1.0759201 1.4205588 1.4205588 1.4411410 1.4411410 1.4820464 1.4820464 1.5564143 1.5564143 1.7310921 1.7310921 1.7778566 1.7778566 1.9239076 1.9239076 1.9710380 1.9710380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3796.372 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47192 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141981 -6.5141981 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045257 -6.5045257 -5.7618528 -5.7618528 -3.3049112 -3.3049112 -3.2771170 -3.2771170 -3.2564214 -3.2564214 -1.5118052 -1.5118052 -1.5104943 -1.5104943 -1.5080751 -1.5080751 -1.5050301 -1.5050301 -1.5044398 -1.5044398 -1.5022821 -1.5022821 -1.5011259 -1.5011259 -1.4992727 -1.4992727 -1.4985041 -1.4985041 -1.4971480 -1.4971480 -0.0570733 -0.0570733 0.0374607 0.0374607 0.2169763 0.2169763 0.2335740 0.2335740 0.4338198 0.4338198 0.4648371 0.4648371 0.4767913 0.4767913 0.5012223 0.5012223 0.5898102 0.5898102 0.6607783 0.6607783 0.7611899 0.7611899 0.8105273 0.8105273 0.8247755 0.8247755 0.9937418 0.9937418 0.9941369 0.9941369 1.0729650 1.0729650 1.0756940 1.0756940 1.4208752 1.4208752 1.4413585 1.4413585 1.4816283 1.4816283 1.5561349 1.5561349 1.7312344 1.7312344 1.7779146 1.7779146 1.9237070 1.9237070 1.9709352 1.9709352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12338.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47247 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141981 -6.5141981 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618528 -5.7618528 -3.3049115 -3.3049115 -3.2771170 -3.2771170 -3.2564213 -3.2564213 -1.5118058 -1.5118058 -1.5104935 -1.5104935 -1.5080759 -1.5080759 -1.5050310 -1.5050310 -1.5044406 -1.5044406 -1.5022818 -1.5022818 -1.5011235 -1.5011235 -1.4992711 -1.4992711 -1.4985040 -1.4985040 -1.4971480 -1.4971480 -0.0569782 -0.0569782 0.0376166 0.0376166 0.2168401 0.2168401 0.2333740 0.2333740 0.4337998 0.4337998 0.4648895 0.4648895 0.4767782 0.4767782 0.5012193 0.5012193 0.5898714 0.5898714 0.6607898 0.6607898 0.7613745 0.7613745 0.8102834 0.8102834 0.8248798 0.8248798 0.9938613 0.9938613 0.9940617 0.9940617 1.0727572 1.0727572 1.0754728 1.0754728 1.4211946 1.4211946 1.4415831 1.4415831 1.4812155 1.4812155 1.5558649 1.5558649 1.7313790 1.7313790 1.7779740 1.7779740 1.9235113 1.9235113 1.9708364 1.9708364 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47302 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141982 -6.5141982 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618528 -5.7618528 -3.3049119 -3.3049119 -3.2771169 -3.2771169 -3.2564213 -3.2564213 -1.5118064 -1.5118064 -1.5104927 -1.5104927 -1.5080766 -1.5080766 -1.5050319 -1.5050319 -1.5044413 -1.5044413 -1.5022815 -1.5022815 -1.5011211 -1.5011211 -1.4992696 -1.4992696 -1.4985039 -1.4985039 -1.4971480 -1.4971480 -0.0568848 -0.0568848 0.0377697 0.0377697 0.2167064 0.2167064 0.2331775 0.2331775 0.4337802 0.4337802 0.4649410 0.4649410 0.4767654 0.4767654 0.5012163 0.5012163 0.5899313 0.5899313 0.6608011 0.6608011 0.7615575 0.7615575 0.8100422 0.8100422 0.8249821 0.8249821 0.9939794 0.9939794 0.9939883 0.9939883 1.0725531 1.0725531 1.0752552 1.0752552 1.4215123 1.4215123 1.4418043 1.4418043 1.4808064 1.4808064 1.5555991 1.5555991 1.7315210 1.7315210 1.7780323 1.7780323 1.9233192 1.9233192 1.9707395 1.9707395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47357 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141982 -6.5141982 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618527 -5.7618527 -3.3049122 -3.3049122 -3.2771169 -3.2771169 -3.2564213 -3.2564213 -1.5118069 -1.5118069 -1.5104920 -1.5104920 -1.5080772 -1.5080772 -1.5050327 -1.5050327 -1.5044420 -1.5044420 -1.5022812 -1.5022812 -1.5011188 -1.5011188 -1.4992681 -1.4992681 -1.4985038 -1.4985038 -1.4971481 -1.4971481 -0.0567931 -0.0567931 0.0379201 0.0379201 0.2165753 0.2165753 0.2329847 0.2329847 0.4337609 0.4337609 0.4649916 0.4649916 0.4767528 0.4767528 0.5012134 0.5012134 0.5899901 0.5899901 0.6608121 0.6608121 0.7617387 0.7617387 0.8098039 0.8098039 0.8250824 0.8250824 0.9939165 0.9939165 0.9940960 0.9940960 1.0723529 1.0723529 1.0750411 1.0750411 1.4218280 1.4218280 1.4420221 1.4420221 1.4804011 1.4804011 1.5553376 1.5553376 1.7316605 1.7316605 1.7780895 1.7780895 1.9231306 1.9231306 1.9706444 1.9706444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47412 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141982 -6.5141982 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618527 -5.7618527 -3.3049126 -3.3049126 -3.2771169 -3.2771169 -3.2564212 -3.2564212 -1.5118075 -1.5118075 -1.5104913 -1.5104913 -1.5080779 -1.5080779 -1.5050335 -1.5050335 -1.5044428 -1.5044428 -1.5022809 -1.5022809 -1.5011165 -1.5011165 -1.4992666 -1.4992666 -1.4985037 -1.4985037 -1.4971481 -1.4971481 -0.0567033 -0.0567033 0.0380676 0.0380676 0.2164467 0.2164467 0.2327956 0.2327956 0.4337421 0.4337421 0.4650412 0.4650412 0.4767405 0.4767405 0.5012105 0.5012105 0.5900478 0.5900478 0.6608230 0.6608230 0.7619181 0.7619181 0.8095684 0.8095684 0.8251808 0.8251808 0.9938465 0.9938465 0.9942110 0.9942110 1.0721564 1.0721564 1.0748306 1.0748306 1.4221417 1.4221417 1.4422364 1.4422364 1.4799997 1.4799997 1.5550805 1.5550805 1.7317974 1.7317974 1.7781456 1.7781456 1.9229456 1.9229456 1.9705511 1.9705511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47467 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142390 -6.5142390 -6.5141983 -6.5141983 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618527 -5.7618527 -3.3049129 -3.3049129 -3.2771168 -3.2771168 -3.2564212 -3.2564212 -1.5118080 -1.5118080 -1.5104905 -1.5104905 -1.5080786 -1.5080786 -1.5050343 -1.5050343 -1.5044435 -1.5044435 -1.5022806 -1.5022806 -1.5011143 -1.5011143 -1.4992652 -1.4992652 -1.4985035 -1.4985035 -1.4971481 -1.4971481 -0.0566153 -0.0566153 0.0382124 0.0382124 0.2163208 0.2163208 0.2326101 0.2326101 0.4337237 0.4337237 0.4650898 0.4650898 0.4767284 0.4767284 0.5012075 0.5012075 0.5901042 0.5901042 0.6608336 0.6608336 0.7620956 0.7620956 0.8093360 0.8093360 0.8252772 0.8252772 0.9937781 0.9937781 0.9943244 0.9943244 1.0719638 1.0719638 1.0746238 1.0746238 1.4224532 1.4224532 1.4424471 1.4424471 1.4796023 1.4796023 1.5548279 1.5548279 1.7319318 1.7319318 1.7782006 1.7782006 1.9227642 1.9227642 1.9704597 1.9704597 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47522 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142390 -6.5142390 -6.5141983 -6.5141983 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618527 -5.7618527 -3.3049133 -3.3049133 -3.2771168 -3.2771168 -3.2564212 -3.2564212 -1.5118086 -1.5118086 -1.5104899 -1.5104899 -1.5080792 -1.5080792 -1.5050351 -1.5050351 -1.5044441 -1.5044441 -1.5022804 -1.5022804 -1.5011121 -1.5011121 -1.4992638 -1.4992638 -1.4985034 -1.4985034 -1.4971481 -1.4971481 -0.0565290 -0.0565290 0.0383543 0.0383543 0.2161975 0.2161975 0.2324282 0.2324282 0.4337056 0.4337056 0.4651374 0.4651374 0.4767167 0.4767167 0.5012047 0.5012047 0.5901595 0.5901595 0.6608440 0.6608440 0.7622712 0.7622712 0.8091065 0.8091065 0.8253715 0.8253715 0.9937114 0.9937114 0.9944361 0.9944361 1.0717750 1.0717750 1.0744206 1.0744206 1.4227624 1.4227624 1.4426543 1.4426543 1.4792091 1.4792091 1.5545797 1.5545797 1.7320635 1.7320635 1.7782545 1.7782545 1.9225864 1.9225864 1.9703702 1.9703702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47577 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142390 -6.5142390 -6.5141983 -6.5141983 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045256 -6.5045256 -5.7618527 -5.7618527 -3.3049136 -3.3049136 -3.2771168 -3.2771168 -3.2564212 -3.2564212 -1.5118091 -1.5118091 -1.5104892 -1.5104892 -1.5080798 -1.5080798 -1.5050359 -1.5050359 -1.5044448 -1.5044448 -1.5022801 -1.5022801 -1.5011100 -1.5011100 -1.4992624 -1.4992624 -1.4985033 -1.4985033 -1.4971481 -1.4971481 -0.0564446 -0.0564446 0.0384935 0.0384935 0.2160767 0.2160767 0.2322501 0.2322501 0.4336880 0.4336880 0.4651840 0.4651840 0.4767051 0.4767051 0.5012018 0.5012018 0.5902136 0.5902136 0.6608542 0.6608542 0.7624447 0.7624447 0.8088802 0.8088802 0.8254639 0.8254639 0.9936463 0.9936463 0.9945462 0.9945462 1.0715900 1.0715900 1.0742212 1.0742212 1.4230692 1.4230692 1.4428578 1.4428578 1.4788201 1.4788201 1.5543360 1.5543360 1.7321926 1.7321926 1.7783072 1.7783072 1.9224123 1.9224123 1.9702825 1.9702825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47632 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141984 -6.5141984 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049139 -3.3049139 -3.2771167 -3.2771167 -3.2564211 -3.2564211 -1.5118096 -1.5118096 -1.5104885 -1.5104885 -1.5080804 -1.5080804 -1.5050367 -1.5050367 -1.5044454 -1.5044454 -1.5022799 -1.5022799 -1.5011079 -1.5011079 -1.4992610 -1.4992610 -1.4985032 -1.4985032 -1.4971481 -1.4971481 -0.0563620 -0.0563620 0.0386297 0.0386297 0.2159586 0.2159586 0.2320757 0.2320757 0.4336707 0.4336707 0.4652297 0.4652297 0.4766939 0.4766939 0.5011990 0.5011990 0.5902666 0.5902666 0.6608641 0.6608641 0.7626162 0.7626162 0.8086571 0.8086571 0.8255543 0.8255543 0.9935829 0.9935829 0.9946546 0.9946546 1.0714090 1.0714090 1.0740256 1.0740256 1.4233735 1.4233735 1.4430577 1.4430577 1.4784355 1.4784355 1.5540969 1.5540969 1.7323190 1.7323190 1.7783589 1.7783589 1.9222418 1.9222418 1.9701968 1.9701968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47687 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141984 -6.5141984 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049142 -3.3049142 -3.2771167 -3.2771167 -3.2564211 -3.2564211 -1.5118101 -1.5118101 -1.5104878 -1.5104878 -1.5080810 -1.5080810 -1.5050374 -1.5050374 -1.5044461 -1.5044461 -1.5022796 -1.5022796 -1.5011059 -1.5011059 -1.4992597 -1.4992597 -1.4985031 -1.4985031 -1.4971481 -1.4971481 -0.0562812 -0.0562812 0.0387631 0.0387631 0.2158431 0.2158431 0.2319050 0.2319050 0.4336539 0.4336539 0.4652743 0.4652743 0.4766829 0.4766829 0.5011962 0.5011962 0.5903183 0.5903183 0.6608739 0.6608739 0.7627854 0.7627854 0.8084373 0.8084373 0.8256426 0.8256426 0.9935211 0.9935211 0.9947612 0.9947612 1.0712318 1.0712318 1.0738338 1.0738338 1.4236752 1.4236752 1.4432538 1.4432538 1.4780555 1.4780555 1.5538625 1.5538625 1.7324428 1.7324428 1.7784094 1.7784094 1.9220750 1.9220750 1.9701129 1.9701129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47742 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142392 -6.5142392 -6.5141984 -6.5141984 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049145 -3.3049145 -3.2771167 -3.2771167 -3.2564211 -3.2564211 -1.5118106 -1.5118106 -1.5104872 -1.5104872 -1.5080816 -1.5080816 -1.5050381 -1.5050381 -1.5044467 -1.5044467 -1.5022794 -1.5022794 -1.5011039 -1.5011039 -1.4992584 -1.4992584 -1.4985030 -1.4985030 -1.4971481 -1.4971481 -0.0562022 -0.0562022 0.0388936 0.0388936 0.2157303 0.2157303 0.2317381 0.2317381 0.4336375 0.4336375 0.4653180 0.4653180 0.4766722 0.4766722 0.5011934 0.5011934 0.5903689 0.5903689 0.6608834 0.6608834 0.7629525 0.7629525 0.8082208 0.8082208 0.8257290 0.8257290 0.9934609 0.9934609 0.9948659 0.9948659 1.0710585 1.0710585 1.0736459 1.0736459 1.4239739 1.4239739 1.4434461 1.4434461 1.4776801 1.4776801 1.5536327 1.5536327 1.7325639 1.7325639 1.7784587 1.7784587 1.9219118 1.9219118 1.9700309 1.9700309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47797 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142392 -6.5142392 -6.5141985 -6.5141985 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049148 -3.3049148 -3.2771167 -3.2771167 -3.2564211 -3.2564211 -1.5118110 -1.5118110 -1.5104866 -1.5104866 -1.5080821 -1.5080821 -1.5050388 -1.5050388 -1.5044473 -1.5044473 -1.5022791 -1.5022791 -1.5011019 -1.5011019 -1.4992572 -1.4992572 -1.4985029 -1.4985029 -1.4971481 -1.4971481 -0.0561250 -0.0561250 0.0390212 0.0390212 0.2156200 0.2156200 0.2315749 0.2315749 0.4336214 0.4336214 0.4653607 0.4653607 0.4766617 0.4766617 0.5011907 0.5011907 0.5904183 0.5904183 0.6608927 0.6608927 0.7631171 0.7631171 0.8080078 0.8080078 0.8258133 0.8258133 0.9934023 0.9934023 0.9949688 0.9949688 1.0708892 1.0708892 1.0734618 1.0734618 1.4242698 1.4242698 1.4436345 1.4436345 1.4773096 1.4773096 1.5534076 1.5534076 1.7326824 1.7326824 1.7785069 1.7785069 1.9217524 1.9217524 1.9699508 1.9699508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47852 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142393 -6.5142393 -6.5141985 -6.5141985 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049151 -3.3049151 -3.2771166 -3.2771166 -3.2564210 -3.2564210 -1.5118115 -1.5118115 -1.5104860 -1.5104860 -1.5080827 -1.5080827 -1.5050395 -1.5050395 -1.5044478 -1.5044478 -1.5022789 -1.5022789 -1.5011000 -1.5011000 -1.4992559 -1.4992559 -1.4985028 -1.4985028 -1.4971481 -1.4971481 -0.0560497 -0.0560497 0.0391458 0.0391458 0.2155124 0.2155124 0.2314155 0.2314155 0.4336058 0.4336058 0.4654024 0.4654024 0.4766515 0.4766515 0.5011880 0.5011880 0.5904665 0.5904665 0.6609018 0.6609018 0.7632794 0.7632794 0.8077984 0.8077984 0.8258956 0.8258956 0.9933453 0.9933453 0.9950698 0.9950698 1.0707238 1.0707238 1.0732817 1.0732817 1.4245624 1.4245624 1.4438191 1.4438191 1.4769440 1.4769440 1.5531874 1.5531874 1.7327981 1.7327981 1.7785540 1.7785540 1.9215967 1.9215967 1.9698726 1.9698726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47907 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142393 -6.5142393 -6.5141985 -6.5141985 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049154 -3.3049154 -3.2771166 -3.2771166 -3.2564210 -3.2564210 -1.5118120 -1.5118120 -1.5104854 -1.5104854 -1.5080832 -1.5080832 -1.5050402 -1.5050402 -1.5044484 -1.5044484 -1.5022787 -1.5022787 -1.5010982 -1.5010982 -1.4992547 -1.4992547 -1.4985027 -1.4985027 -1.4971481 -1.4971481 -0.0559762 -0.0559762 0.0392676 0.0392676 0.2154075 0.2154075 0.2312600 0.2312600 0.4335905 0.4335905 0.4654431 0.4654431 0.4766415 0.4766415 0.5011854 0.5011854 0.5905135 0.5905135 0.6609107 0.6609107 0.7634391 0.7634391 0.8075926 0.8075926 0.8259758 0.8259758 0.9932899 0.9932899 0.9951689 0.9951689 1.0705623 1.0705623 1.0731056 1.0731056 1.4248518 1.4248518 1.4439998 1.4439998 1.4765836 1.4765836 1.5529719 1.5529719 1.7329111 1.7329111 1.7786000 1.7786000 1.9214447 1.9214447 1.9697963 1.9697963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.47963 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142393 -6.5142393 -6.5141985 -6.5141985 -6.5119882 -6.5119882 -6.5116798 -6.5116798 -6.5045494 -6.5045494 -6.5045255 -6.5045255 -5.7618526 -5.7618526 -3.3049156 -3.3049156 -3.2771166 -3.2771166 -3.2564210 -3.2564210 -1.5118124 -1.5118124 -1.5104848 -1.5104848 -1.5080837 -1.5080837 -1.5050409 -1.5050409 -1.5044489 -1.5044489 -1.5022784 -1.5022784 -1.5010964 -1.5010964 -1.4992536 -1.4992536 -1.4985025 -1.4985025 -1.4971481 -1.4971481 -0.0559046 -0.0559046 0.0393863 0.0393863 0.2153052 0.2153052 0.2311082 0.2311082 0.4335757 0.4335757 0.4654827 0.4654827 0.4766319 0.4766319 0.5011828 0.5011828 0.5905593 0.5905593 0.6609193 0.6609193 0.7635963 0.7635963 0.8073905 0.8073905 0.8260541 0.8260541 0.9932361 0.9932361 0.9952660 0.9952660 1.0704048 1.0704048 1.0729335 1.0729335 1.4251378 1.4251378 1.4441764 1.4441764 1.4762286 1.4762286 1.5527614 1.5527614 1.7330213 1.7330213 1.7786448 1.7786448 1.9212965 1.9212965 1.9697220 1.9697220 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48018 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142394 -6.5142394 -6.5141986 -6.5141986 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045494 -6.5045494 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049159 -3.3049159 -3.2771166 -3.2771166 -3.2564210 -3.2564210 -1.5118128 -1.5118128 -1.5104842 -1.5104842 -1.5080842 -1.5080842 -1.5050415 -1.5050415 -1.5044495 -1.5044495 -1.5022782 -1.5022782 -1.5010946 -1.5010946 -1.4992524 -1.4992524 -1.4985024 -1.4985024 -1.4971481 -1.4971481 -0.0558348 -0.0558348 0.0395021 0.0395021 0.2152055 0.2152055 0.2309603 0.2309603 0.4335612 0.4335612 0.4655214 0.4655214 0.4766224 0.4766224 0.5011802 0.5011802 0.5906040 0.5906040 0.6609277 0.6609277 0.7637508 0.7637508 0.8071922 0.8071922 0.8261303 0.8261303 0.9931839 0.9931839 0.9953610 0.9953610 1.0702514 1.0702514 1.0727654 1.0727654 1.4254201 1.4254201 1.4443491 1.4443491 1.4758790 1.4758790 1.5525558 1.5525558 1.7331289 1.7331289 1.7786884 1.7786884 1.9211520 1.9211520 1.9696495 1.9696495 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48073 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142394 -6.5142394 -6.5141986 -6.5141986 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045494 -6.5045494 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049162 -3.3049162 -3.2771165 -3.2771165 -3.2564210 -3.2564210 -1.5118132 -1.5118132 -1.5104837 -1.5104837 -1.5080846 -1.5080846 -1.5050421 -1.5050421 -1.5044500 -1.5044500 -1.5022780 -1.5022780 -1.5010929 -1.5010929 -1.4992513 -1.4992513 -1.4985023 -1.4985023 -1.4971481 -1.4971481 -0.0557669 -0.0557669 0.0396150 0.0396150 0.2151086 0.2151086 0.2308163 0.2308163 0.4335472 0.4335472 0.4655590 0.4655590 0.4766133 0.4766133 0.5011777 0.5011777 0.5906474 0.5906474 0.6609359 0.6609359 0.7639025 0.7639025 0.8069979 0.8069979 0.8262044 0.8262044 0.9931332 0.9931332 0.9954540 0.9954540 1.0701019 1.0701019 1.0726014 1.0726014 1.4256985 1.4256985 1.4445176 1.4445176 1.4755350 1.4755350 1.5523551 1.5523551 1.7332336 1.7332336 1.7787309 1.7787309 1.9210113 1.9210113 1.9695790 1.9695790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48128 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142394 -6.5142394 -6.5141986 -6.5141986 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049164 -3.3049164 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118136 -1.5118136 -1.5104831 -1.5104831 -1.5080851 -1.5080851 -1.5050427 -1.5050427 -1.5044504 -1.5044504 -1.5022778 -1.5022778 -1.5010912 -1.5010912 -1.4992503 -1.4992503 -1.4985022 -1.4985022 -1.4971481 -1.4971481 -0.0557008 -0.0557008 0.0397248 0.0397248 0.2150142 0.2150142 0.2306761 0.2306761 0.4335335 0.4335335 0.4655956 0.4655956 0.4766044 0.4766044 0.5011752 0.5011752 0.5906897 0.5906897 0.6609439 0.6609439 0.7640514 0.7640514 0.8068075 0.8068075 0.8262765 0.8262765 0.9930841 0.9930841 0.9955449 0.9955449 1.0699564 1.0699564 1.0724416 1.0724416 1.4259730 1.4259730 1.4446820 1.4446820 1.4751970 1.4751970 1.5521595 1.5521595 1.7333356 1.7333356 1.7787723 1.7787723 1.9208744 1.9208744 1.9695104 1.9695104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48183 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142395 -6.5142395 -6.5141986 -6.5141986 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049167 -3.3049167 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118140 -1.5118140 -1.5104826 -1.5104826 -1.5080855 -1.5080855 -1.5050433 -1.5050433 -1.5044509 -1.5044509 -1.5022776 -1.5022776 -1.5010896 -1.5010896 -1.4992492 -1.4992492 -1.4985021 -1.4985021 -1.4971481 -1.4971481 -0.0556366 -0.0556366 0.0398316 0.0398316 0.2149226 0.2149226 0.2305398 0.2305398 0.4335203 0.4335203 0.4656312 0.4656312 0.4765958 0.4765958 0.5011728 0.5011728 0.5907307 0.5907307 0.6609516 0.6609516 0.7641974 0.7641974 0.8066212 0.8066212 0.8263466 0.8263466 0.9930365 0.9930365 0.9956337 0.9956337 1.0698150 1.0698150 1.0722859 1.0722859 1.4262433 1.4262433 1.4448423 1.4448423 1.4748649 1.4748649 1.5519690 1.5519690 1.7334347 1.7334347 1.7788124 1.7788124 1.9207413 1.9207413 1.9694437 1.9694437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48238 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142395 -6.5142395 -6.5141987 -6.5141987 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049169 -3.3049169 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118144 -1.5118144 -1.5104821 -1.5104821 -1.5080859 -1.5080859 -1.5050439 -1.5050439 -1.5044514 -1.5044514 -1.5022774 -1.5022774 -1.5010881 -1.5010881 -1.4992482 -1.4992482 -1.4985020 -1.4985020 -1.4971481 -1.4971481 -0.0555742 -0.0555742 0.0399353 0.0399353 0.2148336 0.2148336 0.2304073 0.2304073 0.4335074 0.4335074 0.4656658 0.4656658 0.4765874 0.4765874 0.5011705 0.5011705 0.5907705 0.5907705 0.6609592 0.6609592 0.7643403 0.7643403 0.8064392 0.8064392 0.8264146 0.8264146 0.9929904 0.9929904 0.9957202 0.9957202 1.0696777 1.0696777 1.0721344 1.0721344 1.4265092 1.4265092 1.4449983 1.4449983 1.4745391 1.4745391 1.5517836 1.5517836 1.7335311 1.7335311 1.7788515 1.7788515 1.9206121 1.9206121 1.9693790 1.9693790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48293 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142395 -6.5142395 -6.5141987 -6.5141987 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049171 -3.3049171 -3.2771164 -3.2771164 -3.2564209 -3.2564209 -1.5118148 -1.5118148 -1.5104816 -1.5104816 -1.5080863 -1.5080863 -1.5050444 -1.5050444 -1.5044518 -1.5044518 -1.5022772 -1.5022772 -1.5010866 -1.5010866 -1.4992472 -1.4992472 -1.4985019 -1.4985019 -1.4971481 -1.4971481 -0.0555137 -0.0555137 0.0400361 0.0400361 0.2147474 0.2147474 0.2302789 0.2302789 0.4334950 0.4334950 0.4656993 0.4656993 0.4765793 0.4765793 0.5011682 0.5011682 0.5908092 0.5908092 0.6609664 0.6609664 0.7644801 0.7644801 0.8062614 0.8062614 0.8264806 0.8264806 0.9929459 0.9929459 0.9958046 0.9958046 1.0695444 1.0695444 1.0719872 1.0719872 1.4267705 1.4267705 1.4451500 1.4451500 1.4742198 1.4742198 1.5516034 1.5516034 1.7336247 1.7336247 1.7788893 1.7788893 1.9204866 1.9204866 1.9693162 1.9693162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48348 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141987 -6.5141987 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618525 -5.7618525 -3.3049174 -3.3049174 -3.2771164 -3.2771164 -3.2564209 -3.2564209 -1.5118152 -1.5118152 -1.5104811 -1.5104811 -1.5080867 -1.5080867 -1.5050450 -1.5050450 -1.5044522 -1.5044522 -1.5022770 -1.5022770 -1.5010851 -1.5010851 -1.4992463 -1.4992463 -1.4985018 -1.4985018 -1.4971480 -1.4971480 -0.0554551 -0.0554551 0.0401337 0.0401337 0.2146638 0.2146638 0.2301543 0.2301543 0.4334829 0.4334829 0.4657318 0.4657318 0.4765714 0.4765714 0.5011659 0.5011659 0.5908466 0.5908466 0.6609735 0.6609735 0.7646167 0.7646167 0.8060879 0.8060879 0.8265445 0.8265445 0.9929029 0.9929029 0.9958866 0.9958866 1.0694152 1.0694152 1.0718442 1.0718442 1.4270270 1.4270270 1.4452974 1.4452974 1.4739071 1.4739071 1.5514283 1.5514283 1.7337154 1.7337154 1.7789260 1.7789260 1.9203651 1.9203651 1.9692554 1.9692554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48403 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141987 -6.5141987 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045254 -6.5045254 -5.7618524 -5.7618524 -3.3049176 -3.3049176 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118155 -1.5118155 -1.5104807 -1.5104807 -1.5080871 -1.5080871 -1.5050455 -1.5050455 -1.5044526 -1.5044526 -1.5022769 -1.5022769 -1.5010837 -1.5010837 -1.4992453 -1.4992453 -1.4985017 -1.4985017 -1.4971480 -1.4971480 -0.0553984 -0.0553984 0.0402283 0.0402283 0.2145829 0.2145829 0.2300337 0.2300337 0.4334712 0.4334712 0.4657633 0.4657633 0.4765638 0.4765638 0.5011637 0.5011637 0.5908828 0.5908828 0.6609803 0.6609803 0.7647500 0.7647500 0.8059190 0.8059190 0.8266063 0.8266063 0.9928613 0.9928613 0.9959664 0.9959664 1.0692901 1.0692901 1.0717056 1.0717056 1.4272785 1.4272785 1.4454405 1.4454405 1.4736013 1.4736013 1.5512586 1.5512586 1.7338032 1.7338032 1.7789615 1.7789615 1.9202473 1.9202473 1.9691965 1.9691965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48458 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141987 -6.5141987 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049178 -3.3049178 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118158 -1.5118158 -1.5104802 -1.5104802 -1.5080875 -1.5080875 -1.5050460 -1.5050460 -1.5044530 -1.5044530 -1.5022767 -1.5022767 -1.5010823 -1.5010823 -1.4992444 -1.4992444 -1.4985016 -1.4985016 -1.4971480 -1.4971480 -0.0553436 -0.0553436 0.0403199 0.0403199 0.2145047 0.2145047 0.2299170 0.2299170 0.4334599 0.4334599 0.4657937 0.4657937 0.4765565 0.4765565 0.5011616 0.5011616 0.5909178 0.5909178 0.6609870 0.6609870 0.7648798 0.7648798 0.8057546 0.8057546 0.8266661 0.8266661 0.9928213 0.9928213 0.9960439 0.9960439 1.0691691 1.0691691 1.0715712 1.0715712 1.4275247 1.4275247 1.4455792 1.4455792 1.4733026 1.4733026 1.5510941 1.5510941 1.7338882 1.7338882 1.7789958 1.7789958 1.9201335 1.9201335 1.9691396 1.9691396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48513 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049180 -3.3049180 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118162 -1.5118162 -1.5104798 -1.5104798 -1.5080878 -1.5080878 -1.5050465 -1.5050465 -1.5044534 -1.5044534 -1.5022765 -1.5022765 -1.5010810 -1.5010810 -1.4992436 -1.4992436 -1.4985015 -1.4985015 -1.4971480 -1.4971480 -0.0552906 -0.0552906 0.0404083 0.0404083 0.2144292 0.2144292 0.2298043 0.2298043 0.4334491 0.4334491 0.4658231 0.4658231 0.4765494 0.4765494 0.5011595 0.5011595 0.5909516 0.5909516 0.6609933 0.6609933 0.7650062 0.7650062 0.8055949 0.8055949 0.8267237 0.8267237 0.9927828 0.9927828 0.9961189 0.9961189 1.0690522 1.0690522 1.0714413 1.0714413 1.4277654 1.4277654 1.4457134 1.4457134 1.4730112 1.4730112 1.5509350 1.5509350 1.7339704 1.7339704 1.7790290 1.7790290 1.9200235 1.9200235 1.9690846 1.9690846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48568 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049182 -3.3049182 -3.2771163 -3.2771163 -3.2564208 -3.2564208 -1.5118165 -1.5118165 -1.5104794 -1.5104794 -1.5080881 -1.5080881 -1.5050469 -1.5050469 -1.5044537 -1.5044537 -1.5022764 -1.5022764 -1.5010797 -1.5010797 -1.4992428 -1.4992428 -1.4985014 -1.4985014 -1.4971480 -1.4971480 -0.0552396 -0.0552396 0.0404936 0.0404936 0.2143564 0.2143564 0.2296956 0.2296956 0.4334386 0.4334386 0.4658515 0.4658515 0.4765426 0.4765426 0.5011575 0.5011575 0.5909842 0.5909842 0.6609995 0.6609995 0.7651291 0.7651291 0.8054400 0.8054400 0.8267794 0.8267794 0.9927457 0.9927457 0.9961916 0.9961916 1.0689394 1.0689394 1.0713158 1.0713158 1.4280004 1.4280004 1.4458431 1.4458431 1.4727274 1.4727274 1.5507812 1.5507812 1.7340496 1.7340496 1.7790610 1.7790610 1.9199174 1.9199174 1.9690317 1.9690317 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48623 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049184 -3.3049184 -3.2771163 -3.2771163 -3.2564208 -3.2564208 -1.5118168 -1.5118168 -1.5104789 -1.5104789 -1.5080884 -1.5080884 -1.5050474 -1.5050474 -1.5044541 -1.5044541 -1.5022762 -1.5022762 -1.5010785 -1.5010785 -1.4992420 -1.4992420 -1.4985013 -1.4985013 -1.4971479 -1.4971479 -0.0551904 -0.0551904 0.0405758 0.0405758 0.2142863 0.2142863 0.2295909 0.2295909 0.4334285 0.4334285 0.4658788 0.4658788 0.4765360 0.4765360 0.5011556 0.5011556 0.5910155 0.5910155 0.6610054 0.6610054 0.7652482 0.7652482 0.8052899 0.8052899 0.8268329 0.8268329 0.9927101 0.9927101 0.9962619 0.9962619 1.0688308 1.0688308 1.0711947 1.0711947 1.4282295 1.4282295 1.4459683 1.4459683 1.4724514 1.4724514 1.5506329 1.5506329 1.7341260 1.7341260 1.7790918 1.7790918 1.9198153 1.9198153 1.9689806 1.9689806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48678 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142397 -6.5142397 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049185 -3.3049185 -3.2771163 -3.2771163 -3.2564208 -3.2564208 -1.5118171 -1.5118171 -1.5104786 -1.5104786 -1.5080887 -1.5080887 -1.5050478 -1.5050478 -1.5044544 -1.5044544 -1.5022761 -1.5022761 -1.5010773 -1.5010773 -1.4992412 -1.4992412 -1.4985013 -1.4985013 -1.4971479 -1.4971479 -0.0551432 -0.0551432 0.0406549 0.0406549 0.2142189 0.2142189 0.2294902 0.2294902 0.4334188 0.4334188 0.4659050 0.4659050 0.4765297 0.4765297 0.5011537 0.5011537 0.5910457 0.5910457 0.6610111 0.6610111 0.7653636 0.7653636 0.8051448 0.8051448 0.8268844 0.8268844 0.9926760 0.9926760 0.9963296 0.9963296 1.0687264 1.0687264 1.0710781 1.0710781 1.4284524 1.4284524 1.4460890 1.4460890 1.4721834 1.4721834 1.5504901 1.5504901 1.7341994 1.7341994 1.7791214 1.7791214 1.9197170 1.9197170 1.9689316 1.9689316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48733 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142398 -6.5142398 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049187 -3.3049187 -3.2771163 -3.2771163 -3.2564208 -3.2564208 -1.5118174 -1.5118174 -1.5104782 -1.5104782 -1.5080890 -1.5080890 -1.5050482 -1.5050482 -1.5044547 -1.5044547 -1.5022759 -1.5022759 -1.5010761 -1.5010761 -1.4992404 -1.4992404 -1.4985012 -1.4985012 -1.4971479 -1.4971479 -0.0550978 -0.0550978 0.0407308 0.0407308 0.2141543 0.2141543 0.2293935 0.2293935 0.4334095 0.4334095 0.4659302 0.4659302 0.4765237 0.4765237 0.5011519 0.5011519 0.5910746 0.5910746 0.6610166 0.6610166 0.7654751 0.7654751 0.8050047 0.8050047 0.8269338 0.8269338 0.9926433 0.9926433 0.9963949 0.9963949 1.0686261 1.0686261 1.0709660 1.0709660 1.4286688 1.4286688 1.4462050 1.4462050 1.4719237 1.4719237 1.5503528 1.5503528 1.7342700 1.7342700 1.7791498 1.7791498 1.9196227 1.9196227 1.9688845 1.9688845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7402.925 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48789 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142398 -6.5142398 -6.5141988 -6.5141988 -6.5119882 -6.5119882 -6.5116797 -6.5116797 -6.5045495 -6.5045495 -6.5045253 -6.5045253 -5.7618524 -5.7618524 -3.3049189 -3.3049189 -3.2771163 -3.2771163 -3.2564207 -3.2564207 -1.5118176 -1.5118176 -1.5104778 -1.5104778 -1.5080892 -1.5080892 -1.5050486 -1.5050486 -1.5044550 -1.5044550 -1.5022758 -1.5022758 -1.5010751 -1.5010751 -1.4992397 -1.4992397 -1.4985011 -1.4985011 -1.4971479 -1.4971479 -0.0550543 -0.0550543 0.0408036 0.0408036 0.2140924 0.2140924 0.2293008 0.2293008 0.4334006 0.4334006 0.4659544 0.4659544 0.4765179 0.4765179 0.5011502 0.5011502 0.5911023 0.5911023 0.6610218 0.6610218 0.7655826 0.7655826 0.8048698 0.8048698 0.8269811 0.8269811 0.9926121 0.9926121 0.9964576 0.9964576 1.0685301 1.0685301 1.0708585 1.0708585 1.4288786 1.4288786 1.4463164 1.4463164 1.4716725 1.4716725 1.5502210 1.5502210 1.7343376 1.7343376 1.7791770 1.7791770 1.9195323 1.9195323 1.9688394 1.9688394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48844 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142426 -6.5142426 -6.5142027 -6.5142027 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618525 -5.7618525 -3.3049198 -3.3049198 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118301 -1.5118301 -1.5104797 -1.5104797 -1.5081611 -1.5081611 -1.5050495 -1.5050495 -1.5045106 -1.5045106 -1.5022760 -1.5022760 -1.5010873 -1.5010873 -1.4992576 -1.4992576 -1.4985240 -1.4985240 -1.4971672 -1.4971672 -0.0550135 -0.0550135 0.0408731 0.0408731 0.2140326 0.2140326 0.2292117 0.2292117 0.4333888 0.4333888 0.4659768 0.4659768 0.4765077 0.4765077 0.5011467 0.5011467 0.5911276 0.5911276 0.6610239 0.6610239 0.7656845 0.7656845 0.8047397 0.8047397 0.8270227 0.8270227 0.9925811 0.9925811 0.9965172 0.9965172 1.0684305 1.0684305 1.0707550 1.0707550 1.4290791 1.4290791 1.4464204 1.4464204 1.4714280 1.4714280 1.5500780 1.5500780 1.7343962 1.7343962 1.7791696 1.7791696 1.9194427 1.9194427 1.9687885 1.9687885 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48899 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142027 -6.5142027 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618525 -5.7618525 -3.3049199 -3.3049199 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118304 -1.5118304 -1.5104794 -1.5104794 -1.5081614 -1.5081614 -1.5050498 -1.5050498 -1.5045109 -1.5045109 -1.5022758 -1.5022758 -1.5010863 -1.5010863 -1.4992570 -1.4992570 -1.4985239 -1.4985239 -1.4971673 -1.4971673 -0.0549738 -0.0549738 0.0409395 0.0409395 0.2139761 0.2139761 0.2291272 0.2291272 0.4333807 0.4333807 0.4659988 0.4659988 0.4765024 0.4765024 0.5011451 0.5011451 0.5911529 0.5911529 0.6610287 0.6610287 0.7657838 0.7657838 0.8046153 0.8046153 0.8270658 0.8270658 0.9925527 0.9925527 0.9965747 0.9965747 1.0683428 1.0683428 1.0706567 1.0706567 1.4292747 1.4292747 1.4465224 1.4465224 1.4711947 1.4711947 1.5499574 1.5499574 1.7344579 1.7344579 1.7791943 1.7791943 1.9193602 1.9193602 1.9687473 1.9687473 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48954 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142027 -6.5142027 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618525 -5.7618525 -3.3049201 -3.3049201 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118306 -1.5118306 -1.5104791 -1.5104791 -1.5081617 -1.5081617 -1.5050502 -1.5050502 -1.5045112 -1.5045112 -1.5022757 -1.5022757 -1.5010854 -1.5010854 -1.4992564 -1.4992564 -1.4985239 -1.4985239 -1.4971673 -1.4971673 -0.0549361 -0.0549361 0.0410028 0.0410028 0.2139224 0.2139224 0.2290467 0.2290467 0.4333730 0.4333730 0.4660198 0.4660198 0.4764974 0.4764974 0.5011436 0.5011436 0.5911769 0.5911769 0.6610332 0.6610332 0.7658790 0.7658790 0.8044964 0.8044964 0.8271068 0.8271068 0.9925258 0.9925258 0.9966297 0.9966297 1.0682593 1.0682593 1.0705629 1.0705629 1.4294628 1.4294628 1.4466196 1.4466196 1.4709707 1.4709707 1.5498425 1.5498425 1.7345167 1.7345167 1.7792179 1.7792179 1.9192817 1.9192817 1.9687082 1.9687082 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49009 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142027 -6.5142027 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049202 -3.3049202 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118308 -1.5118308 -1.5104788 -1.5104788 -1.5081620 -1.5081620 -1.5050505 -1.5050505 -1.5045116 -1.5045116 -1.5022756 -1.5022756 -1.5010845 -1.5010845 -1.4992558 -1.4992558 -1.4985239 -1.4985239 -1.4971673 -1.4971673 -0.0549003 -0.0549003 0.0410629 0.0410629 0.2138714 0.2138714 0.2289702 0.2289702 0.4333657 0.4333657 0.4660397 0.4660397 0.4764926 0.4764926 0.5011421 0.5011421 0.5911997 0.5911997 0.6610375 0.6610375 0.7659699 0.7659699 0.8043829 0.8043829 0.8271458 0.8271458 0.9925002 0.9925002 0.9966820 0.9966820 1.0681801 1.0681801 1.0704738 1.0704738 1.4296433 1.4296433 1.4467121 1.4467121 1.4707562 1.4707562 1.5497332 1.5497332 1.7345724 1.7345724 1.7792403 1.7792403 1.9192071 1.9192071 1.9686710 1.9686710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49064 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142027 -6.5142027 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049203 -3.3049203 -3.2771165 -3.2771165 -3.2564209 -3.2564209 -1.5118310 -1.5118310 -1.5104786 -1.5104786 -1.5081623 -1.5081623 -1.5050508 -1.5050508 -1.5045119 -1.5045119 -1.5022755 -1.5022755 -1.5010837 -1.5010837 -1.4992553 -1.4992553 -1.4985239 -1.4985239 -1.4971673 -1.4971673 -0.0548664 -0.0548664 0.0411198 0.0411198 0.2138231 0.2138231 0.2288979 0.2288979 0.4333588 0.4333588 0.4660585 0.4660585 0.4764881 0.4764881 0.5011407 0.5011407 0.5912213 0.5912213 0.6610416 0.6610416 0.7660563 0.7660563 0.8042751 0.8042751 0.8271826 0.8271826 0.9924761 0.9924761 0.9967316 0.9967316 1.0681051 1.0681051 1.0703893 1.0703893 1.4298157 1.4298157 1.4467997 1.4467997 1.4705515 1.4705515 1.5496297 1.5496297 1.7346253 1.7346253 1.7792614 1.7792614 1.9191365 1.9191365 1.9686359 1.9686359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 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 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49119 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049205 -3.3049205 -3.2771165 -3.2771165 -3.2564208 -3.2564208 -1.5118312 -1.5118312 -1.5104783 -1.5104783 -1.5081626 -1.5081626 -1.5050511 -1.5050511 -1.5045122 -1.5045122 -1.5022754 -1.5022754 -1.5010829 -1.5010829 -1.4992548 -1.4992548 -1.4985239 -1.4985239 -1.4971674 -1.4971674 -0.0548345 -0.0548345 0.0411734 0.0411734 0.2137776 0.2137776 0.2288296 0.2288296 0.4333523 0.4333523 0.4660763 0.4660763 0.4764839 0.4764839 0.5011394 0.5011394 0.5912416 0.5912416 0.6610455 0.6610455 0.7661383 0.7661383 0.8041730 0.8041730 0.8272174 0.8272174 0.9924534 0.9924534 0.9967785 0.9967785 1.0680343 1.0680343 1.0703096 1.0703096 1.4299800 1.4299800 1.4468825 1.4468825 1.4703569 1.4703569 1.5495319 1.5495319 1.7346751 1.7346751 1.7792814 1.7792814 1.9190699 1.9190699 1.9686027 1.9686027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49174 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142427 -6.5142427 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049206 -3.3049206 -3.2771165 -3.2771165 -3.2564208 -3.2564208 -1.5118314 -1.5118314 -1.5104781 -1.5104781 -1.5081629 -1.5081629 -1.5050514 -1.5050514 -1.5045124 -1.5045124 -1.5022753 -1.5022753 -1.5010821 -1.5010821 -1.4992543 -1.4992543 -1.4985239 -1.4985239 -1.4971674 -1.4971674 -0.0548044 -0.0548044 0.0412239 0.0412239 0.2137348 0.2137348 0.2287655 0.2287655 0.4333461 0.4333461 0.4660930 0.4660930 0.4764799 0.4764799 0.5011382 0.5011382 0.5912608 0.5912608 0.6610491 0.6610491 0.7662158 0.7662158 0.8040765 0.8040765 0.8272500 0.8272500 0.9924321 0.9924321 0.9968227 0.9968227 1.0679678 1.0679678 1.0702345 1.0702345 1.4301357 1.4301357 1.4469605 1.4469605 1.4701726 1.4701726 1.5494399 1.5494399 1.7347219 1.7347219 1.7793002 1.7793002 1.9190073 1.9190073 1.9685715 1.9685715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49229 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045496 -6.5045496 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049207 -3.3049207 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118316 -1.5118316 -1.5104778 -1.5104778 -1.5081631 -1.5081631 -1.5050516 -1.5050516 -1.5045127 -1.5045127 -1.5022753 -1.5022753 -1.5010814 -1.5010814 -1.4992538 -1.4992538 -1.4985238 -1.4985238 -1.4971674 -1.4971674 -0.0547763 -0.0547763 0.0412711 0.0412711 0.2136948 0.2136948 0.2287054 0.2287054 0.4333404 0.4333404 0.4661086 0.4661086 0.4764762 0.4764762 0.5011370 0.5011370 0.5912787 0.5912787 0.6610525 0.6610525 0.7662887 0.7662887 0.8039860 0.8039860 0.8272806 0.8272806 0.9924122 0.9924122 0.9968642 0.9968642 1.0679055 1.0679055 1.0701642 1.0701642 1.4302828 1.4302828 1.4470335 1.4470335 1.4699989 1.4699989 1.5493537 1.5493537 1.7347658 1.7347658 1.7793177 1.7793177 1.9189488 1.9189488 1.9685423 1.9685423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49284 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049208 -3.3049208 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118318 -1.5118318 -1.5104776 -1.5104776 -1.5081633 -1.5081633 -1.5050519 -1.5050519 -1.5045129 -1.5045129 -1.5022752 -1.5022752 -1.5010808 -1.5010808 -1.4992534 -1.4992534 -1.4985238 -1.4985238 -1.4971674 -1.4971674 -0.0547502 -0.0547502 0.0413151 0.0413151 0.2136575 0.2136575 0.2286494 0.2286494 0.4333351 0.4333351 0.4661232 0.4661232 0.4764727 0.4764727 0.5011359 0.5011359 0.5912953 0.5912953 0.6610556 0.6610556 0.7663568 0.7663568 0.8039013 0.8039013 0.8273090 0.8273090 0.9923937 0.9923937 0.9969029 0.9969029 1.0678475 1.0678475 1.0700987 1.0700987 1.4304209 1.4304209 1.4471016 1.4471016 1.4698359 1.4698359 1.5492733 1.5492733 1.7348067 1.7348067 1.7793341 1.7793341 1.9188942 1.9188942 1.9685152 1.9685152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49339 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049209 -3.3049209 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118319 -1.5118319 -1.5104774 -1.5104774 -1.5081635 -1.5081635 -1.5050521 -1.5050521 -1.5045131 -1.5045131 -1.5022751 -1.5022751 -1.5010802 -1.5010802 -1.4992530 -1.4992530 -1.4985238 -1.4985238 -1.4971674 -1.4971674 -0.0547259 -0.0547259 0.0413559 0.0413559 0.2136230 0.2136230 0.2285976 0.2285976 0.4333301 0.4333301 0.4661367 0.4661367 0.4764695 0.4764695 0.5011349 0.5011349 0.5913108 0.5913108 0.6610585 0.6610585 0.7664202 0.7664202 0.8038226 0.8038226 0.8273354 0.8273354 0.9923766 0.9923766 0.9969388 0.9969388 1.0677937 1.0677937 1.0700379 1.0700379 1.4305498 1.4305498 1.4471648 1.4471648 1.4696840 1.4696840 1.5491988 1.5491988 1.7348445 1.7348445 1.7793492 1.7793492 1.9188436 1.9188436 1.9684900 1.9684900 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 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 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12545.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49394 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049210 -3.3049210 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118321 -1.5118321 -1.5104773 -1.5104773 -1.5081637 -1.5081637 -1.5050523 -1.5050523 -1.5045133 -1.5045133 -1.5022750 -1.5022750 -1.5010796 -1.5010796 -1.4992526 -1.4992526 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0547036 -0.0547036 0.0413934 0.0413934 0.2135913 0.2135913 0.2285499 0.2285499 0.4333256 0.4333256 0.4661491 0.4661491 0.4764665 0.4764665 0.5011339 0.5011339 0.5913250 0.5913250 0.6610612 0.6610612 0.7664788 0.7664788 0.8037499 0.8037499 0.8273596 0.8273596 0.9923608 0.9923608 0.9969719 0.9969719 1.0677443 1.0677443 1.0699819 1.0699819 1.4306693 1.4306693 1.4472230 1.4472230 1.4695433 1.4695433 1.5491302 1.5491302 1.7348794 1.7348794 1.7793632 1.7793632 1.9187971 1.9187971 1.9684669 1.9684669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49449 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049210 -3.3049210 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118322 -1.5118322 -1.5104771 -1.5104771 -1.5081639 -1.5081639 -1.5050525 -1.5050525 -1.5045135 -1.5045135 -1.5022750 -1.5022750 -1.5010791 -1.5010791 -1.4992523 -1.4992523 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546832 -0.0546832 0.0414277 0.0414277 0.2135622 0.2135622 0.2285063 0.2285063 0.4333214 0.4333214 0.4661604 0.4661604 0.4764639 0.4764639 0.5011331 0.5011331 0.5913379 0.5913379 0.6610637 0.6610637 0.7665325 0.7665325 0.8036834 0.8036834 0.8273818 0.8273818 0.9923465 0.9923465 0.9970022 0.9970022 1.0676991 1.0676991 1.0699308 1.0699308 1.4307792 1.4307792 1.4472762 1.4472762 1.4694141 1.4694141 1.5490674 1.5490674 1.7349112 1.7349112 1.7793759 1.7793759 1.9187546 1.9187546 1.9684457 1.9684457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12545.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49504 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049211 -3.3049211 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118323 -1.5118323 -1.5104770 -1.5104770 -1.5081641 -1.5081641 -1.5050526 -1.5050526 -1.5045137 -1.5045137 -1.5022749 -1.5022749 -1.5010786 -1.5010786 -1.4992520 -1.4992520 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546648 -0.0546648 0.0414587 0.0414587 0.2135360 0.2135360 0.2284669 0.2284669 0.4333177 0.4333177 0.4661707 0.4661707 0.4764614 0.4764614 0.5011323 0.5011323 0.5913497 0.5913497 0.6610659 0.6610659 0.7665813 0.7665813 0.8036230 0.8036230 0.8274018 0.8274018 0.9923335 0.9923335 0.9970296 0.9970296 1.0676582 1.0676582 1.0698844 1.0698844 1.4308793 1.4308793 1.4473244 1.4473244 1.4692966 1.4692966 1.5490106 1.5490106 1.7349401 1.7349401 1.7793874 1.7793874 1.9187161 1.9187161 1.9684266 1.9684266 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49559 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049212 -3.3049212 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118324 -1.5118324 -1.5104768 -1.5104768 -1.5081642 -1.5081642 -1.5050528 -1.5050528 -1.5045138 -1.5045138 -1.5022749 -1.5022749 -1.5010782 -1.5010782 -1.4992517 -1.4992517 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546483 -0.0546483 0.0414865 0.0414865 0.2135125 0.2135125 0.2284316 0.2284316 0.4333143 0.4333143 0.4661799 0.4661799 0.4764592 0.4764592 0.5011316 0.5011316 0.5913602 0.5913602 0.6610679 0.6610679 0.7666250 0.7666250 0.8035688 0.8035688 0.8274197 0.8274197 0.9923219 0.9923219 0.9970542 0.9970542 1.0676216 1.0676216 1.0698430 1.0698430 1.4309693 1.4309693 1.4473676 1.4473676 1.4691909 1.4691909 1.5489597 1.5489597 1.7349659 1.7349659 1.7793977 1.7793977 1.9186817 1.9186817 1.9684094 1.9684094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49615 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049212 -3.3049212 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118325 -1.5118325 -1.5104767 -1.5104767 -1.5081643 -1.5081643 -1.5050529 -1.5050529 -1.5045139 -1.5045139 -1.5022748 -1.5022748 -1.5010779 -1.5010779 -1.4992515 -1.4992515 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546337 -0.0546337 0.0415110 0.0415110 0.2134918 0.2134918 0.2284004 0.2284004 0.4333113 0.4333113 0.4661880 0.4661880 0.4764573 0.4764573 0.5011310 0.5011310 0.5913695 0.5913695 0.6610696 0.6610696 0.7666638 0.7666638 0.8035209 0.8035209 0.8274356 0.8274356 0.9923116 0.9923116 0.9970760 0.9970760 1.0675893 1.0675893 1.0698063 1.0698063 1.4310492 1.4310492 1.4474057 1.4474057 1.4690972 1.4690972 1.5489148 1.5489148 1.7349886 1.7349886 1.7794068 1.7794068 1.9186513 1.9186513 1.9683943 1.9683943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49670 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049213 -3.3049213 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118326 -1.5118326 -1.5104766 -1.5104766 -1.5081644 -1.5081644 -1.5050530 -1.5050530 -1.5045140 -1.5045140 -1.5022748 -1.5022748 -1.5010775 -1.5010775 -1.4992513 -1.4992513 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546211 -0.0546211 0.0415323 0.0415323 0.2134738 0.2134738 0.2283734 0.2283734 0.4333088 0.4333088 0.4661950 0.4661950 0.4764556 0.4764556 0.5011305 0.5011305 0.5913775 0.5913775 0.6610711 0.6610711 0.7666974 0.7666974 0.8034792 0.8034792 0.8274493 0.8274493 0.9923028 0.9923028 0.9970948 0.9970948 1.0675613 1.0675613 1.0697745 1.0697745 1.4311188 1.4311188 1.4474388 1.4474388 1.4690156 1.4690156 1.5488758 1.5488758 1.7350084 1.7350084 1.7794147 1.7794147 1.9186250 1.9186250 1.9683812 1.9683812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49725 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049213 -3.3049213 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118326 -1.5118326 -1.5104765 -1.5104765 -1.5081645 -1.5081645 -1.5050531 -1.5050531 -1.5045141 -1.5045141 -1.5022748 -1.5022748 -1.5010773 -1.5010773 -1.4992511 -1.4992511 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0546104 -0.0546104 0.0415503 0.0415503 0.2134586 0.2134586 0.2283505 0.2283505 0.4333066 0.4333066 0.4662010 0.4662010 0.4764542 0.4764542 0.5011300 0.5011300 0.5913843 0.5913843 0.6610724 0.6610724 0.7667260 0.7667260 0.8034440 0.8034440 0.8274609 0.8274609 0.9922953 0.9922953 0.9971108 0.9971108 1.0675376 1.0675376 1.0697476 1.0697476 1.4311779 1.4311779 1.4474668 1.4474668 1.4689464 1.4689464 1.5488428 1.5488428 1.7350251 1.7350251 1.7794214 1.7794214 1.9186027 1.9186027 1.9683701 1.9683701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49780 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049213 -3.3049213 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104764 -1.5104764 -1.5081646 -1.5081646 -1.5050532 -1.5050532 -1.5045142 -1.5045142 -1.5022747 -1.5022747 -1.5010771 -1.5010771 -1.4992510 -1.4992510 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0546017 -0.0546017 0.0415650 0.0415650 0.2134461 0.2134461 0.2283318 0.2283318 0.4333048 0.4333048 0.4662058 0.4662058 0.4764531 0.4764531 0.5011296 0.5011296 0.5913899 0.5913899 0.6610735 0.6610735 0.7667494 0.7667494 0.8034150 0.8034150 0.8274704 0.8274704 0.9922892 0.9922892 0.9971239 0.9971239 1.0675182 1.0675182 1.0697256 1.0697256 1.4312264 1.4312264 1.4474897 1.4474897 1.4688896 1.4688896 1.5488158 1.5488158 1.7350388 1.7350388 1.7794269 1.7794269 1.9185844 1.9185844 1.9683611 1.9683611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49835 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104764 -1.5104764 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010769 -1.5010769 -1.4992509 -1.4992509 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545949 -0.0545949 0.0415765 0.0415765 0.2134365 0.2134365 0.2283172 0.2283172 0.4333034 0.4333034 0.4662096 0.4662096 0.4764522 0.4764522 0.5011293 0.5011293 0.5913942 0.5913942 0.6610743 0.6610743 0.7667676 0.7667676 0.8033925 0.8033925 0.8274778 0.8274778 0.9922844 0.9922844 0.9971341 0.9971341 1.0675031 1.0675031 1.0697085 1.0697085 1.4312643 1.4312643 1.4475075 1.4475075 1.4688453 1.4688453 1.5487948 1.5487948 1.7350494 1.7350494 1.7794311 1.7794311 1.9185702 1.9185702 1.9683540 1.9683540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49890 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104764 -1.5104764 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010768 -1.5010768 -1.4992508 -1.4992508 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545900 -0.0545900 0.0415847 0.0415847 0.2134296 0.2134296 0.2283068 0.2283068 0.4333025 0.4333025 0.4662123 0.4662123 0.4764515 0.4764515 0.5011291 0.5011291 0.5913973 0.5913973 0.6610749 0.6610749 0.7667806 0.7667806 0.8033764 0.8033764 0.8274830 0.8274830 0.9922810 0.9922810 0.9971413 0.9971413 1.0674923 1.0674923 1.0696962 1.0696962 1.4312913 1.4312913 1.4475203 1.4475203 1.4688137 1.4688137 1.5487798 1.5487798 1.7350570 1.7350570 1.7794341 1.7794341 1.9185601 1.9185601 1.9683490 1.9683490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.49945 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104763 -1.5104763 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045144 -1.5045144 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992508 -1.4992508 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545871 -0.0545871 0.0415896 0.0415896 0.2134254 0.2134254 0.2283006 0.2283006 0.4333019 0.4333019 0.4662139 0.4662139 0.4764511 0.4764511 0.5011290 0.5011290 0.5913991 0.5913991 0.6610752 0.6610752 0.7667885 0.7667885 0.8033668 0.8033668 0.8274862 0.8274862 0.9922790 0.9922790 0.9971457 0.9971457 1.0674858 1.0674858 1.0696889 1.0696889 1.4313076 1.4313076 1.4475279 1.4475279 1.4687946 1.4687946 1.5487707 1.5487707 1.7350616 1.7350616 1.7794360 1.7794360 1.9185540 1.9185540 1.9683459 1.9683459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.50000 R MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104763 -1.5104763 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045144 -1.5045144 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545861 -0.0545861 0.0415912 0.0415912 0.2134240 0.2134240 0.2282985 0.2282985 0.4333017 0.4333017 0.4662145 0.4662145 0.4764510 0.4764510 0.5011290 0.5011290 0.5913997 0.5913997 0.6610754 0.6610754 0.7667911 0.7667911 0.8033635 0.8033635 0.8274873 0.8274873 0.9922783 0.9922783 0.9971472 0.9971472 1.0674837 1.0674837 1.0696864 1.0696864 1.4313130 1.4313130 1.4475305 1.4475305 1.4687883 1.4687883 1.5487677 1.5487677 1.7350631 1.7350631 1.7794366 1.7794366 1.9185520 1.9185520 1.9683449 1.9683449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 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 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49887 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104763 -1.5104763 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045144 -1.5045144 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545863 -0.0545863 0.0415912 0.0415912 0.2134244 0.2134244 0.2282991 0.2282991 0.4333015 0.4333015 0.4662145 0.4662145 0.4764503 0.4764503 0.5011289 0.5011289 0.5913984 0.5913984 0.6610757 0.6610757 0.7667891 0.7667891 0.8033630 0.8033630 0.8274903 0.8274903 0.9922774 0.9922774 0.9971500 0.9971500 1.0674488 1.0674488 1.0697230 1.0697230 1.4313040 1.4313040 1.4475178 1.4475178 1.4688056 1.4688056 1.5487729 1.5487729 1.7350560 1.7350560 1.7794275 1.7794275 1.9185614 1.9185614 1.9683516 1.9683516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49775 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104763 -1.5104763 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045144 -1.5045144 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985237 -1.4985237 -1.4971675 -1.4971675 -0.0545868 -0.0545868 0.0415913 0.0415913 0.2134254 0.2134254 0.2283008 0.2283008 0.4333009 0.4333009 0.4662146 0.4662146 0.4764483 0.4764483 0.5011287 0.5011287 0.5913943 0.5913943 0.6610766 0.6610766 0.7667831 0.7667831 0.8033615 0.8033615 0.8274993 0.8274993 0.9922748 0.9922748 0.9971587 0.9971587 1.0673503 1.0673503 1.0698266 1.0698266 1.4312770 1.4312770 1.4474797 1.4474797 1.4688576 1.4688576 1.5487883 1.5487883 1.7350349 1.7350349 1.7794004 1.7794004 1.9185896 1.9185896 1.9683716 1.9683716 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49662 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104764 -1.5104764 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0545877 -0.0545877 0.0415915 0.0415915 0.2134272 0.2134272 0.2283037 0.2283037 0.4333000 0.4333000 0.4662147 0.4662147 0.4764449 0.4764449 0.5011284 0.5011284 0.5913876 0.5913876 0.6610781 0.6610781 0.7667731 0.7667731 0.8033590 0.8033590 0.8275144 0.8275144 0.9922705 0.9922705 0.9971731 0.9971731 1.0672023 1.0672023 1.0699830 1.0699830 1.4312319 1.4312319 1.4474166 1.4474166 1.4689438 1.4689438 1.5488140 1.5488140 1.7349997 1.7349997 1.7793552 1.7793552 1.9186366 1.9186366 1.9684049 1.9684049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49550 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104764 -1.5104764 -1.5081647 -1.5081647 -1.5050533 -1.5050533 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0545889 -0.0545889 0.0415917 0.0415917 0.2134297 0.2134297 0.2283078 0.2283078 0.4332987 0.4332987 0.4662149 0.4662149 0.4764402 0.4764402 0.5011280 0.5011280 0.5913782 0.5913782 0.6610802 0.6610802 0.7667591 0.7667591 0.8033556 0.8033556 0.8275354 0.8275354 0.9922645 0.9922645 0.9971932 0.9971932 1.0670197 1.0670197 1.0701775 1.0701775 1.4311690 1.4311690 1.4473292 1.4473292 1.4690635 1.4690635 1.5488499 1.5488499 1.7349505 1.7349505 1.7792921 1.7792921 1.9187023 1.9187023 1.9684514 1.9684514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49437 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045278 -6.5045278 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118328 -1.5118328 -1.5104764 -1.5104764 -1.5081647 -1.5081647 -1.5050532 -1.5050532 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0545905 -0.0545905 0.0415920 0.0415920 0.2134329 0.2134329 0.2283130 0.2283130 0.4332971 0.4332971 0.4662152 0.4662152 0.4764341 0.4764341 0.5011275 0.5011275 0.5913660 0.5913660 0.6610829 0.6610829 0.7667412 0.7667412 0.8033511 0.8033511 0.8275624 0.8275624 0.9922569 0.9922569 0.9972189 0.9972189 1.0668138 1.0668138 1.0703986 1.0703986 1.4310882 1.4310882 1.4472183 1.4472183 1.4692158 1.4692158 1.5488961 1.5488961 1.7348872 1.7348872 1.7792109 1.7792109 1.9187867 1.9187867 1.9685113 1.9685113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49324 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045277 -6.5045277 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104764 -1.5104764 -1.5081646 -1.5081646 -1.5050532 -1.5050532 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0545924 -0.0545924 0.0415924 0.0415924 0.2134367 0.2134367 0.2283193 0.2283193 0.4332951 0.4332951 0.4662155 0.4662155 0.4764266 0.4764266 0.5011269 0.5011269 0.5913512 0.5913512 0.6610862 0.6610862 0.7667192 0.7667192 0.8033458 0.8033458 0.8275953 0.8275953 0.9922477 0.9922477 0.9972502 0.9972502 1.0665926 1.0665926 1.0706384 1.0706384 1.4309897 1.4309897 1.4470848 1.4470848 1.4693998 1.4693998 1.5489524 1.5489524 1.7348099 1.7348099 1.7791119 1.7791119 1.9188897 1.9188897 1.9685844 1.9685844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49212 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045497 -6.5045497 -6.5045277 -6.5045277 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104765 -1.5104765 -1.5081646 -1.5081646 -1.5050531 -1.5050531 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010767 -1.5010767 -1.4992507 -1.4992507 -1.4985238 -1.4985238 -1.4971675 -1.4971675 -0.0545946 -0.0545946 0.0415928 0.0415928 0.2134413 0.2134413 0.2283268 0.2283268 0.4332927 0.4332927 0.4662159 0.4662159 0.4764178 0.4764178 0.5011261 0.5011261 0.5913337 0.5913337 0.6610901 0.6610901 0.7666933 0.7666933 0.8033396 0.8033396 0.8276342 0.8276342 0.9922372 0.9922372 0.9972869 0.9972869 1.0663613 1.0663613 1.0708917 1.0708917 1.4308736 1.4308736 1.4469298 1.4469298 1.4696141 1.4696141 1.5490189 1.5490189 1.7347186 1.7347186 1.7789951 1.7789951 1.9190112 1.9190112 1.9686707 1.9686707 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.49099 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045498 -6.5045498 -6.5045277 -6.5045277 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104765 -1.5104765 -1.5081646 -1.5081646 -1.5050530 -1.5050530 -1.5045143 -1.5045143 -1.5022747 -1.5022747 -1.5010768 -1.5010768 -1.4992507 -1.4992507 -1.4985239 -1.4985239 -1.4971675 -1.4971675 -0.0545972 -0.0545972 0.0415933 0.0415933 0.2134466 0.2134466 0.2283355 0.2283355 0.4332900 0.4332900 0.4662163 0.4662163 0.4764077 0.4764077 0.5011252 0.5011252 0.5913136 0.5913136 0.6610946 0.6610946 0.7666633 0.7666633 0.8033325 0.8033325 0.8276789 0.8276789 0.9922252 0.9922252 0.9973290 0.9973290 1.0661233 1.0661233 1.0711551 1.0711551 1.4307401 1.4307401 1.4467546 1.4467546 1.4698574 1.4698574 1.5490956 1.5490956 1.7346133 1.7346133 1.7788605 1.7788605 1.9191512 1.9191512 1.9687702 1.9687702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48986 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045498 -6.5045498 -6.5045277 -6.5045277 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118327 -1.5118327 -1.5104766 -1.5104766 -1.5081645 -1.5081645 -1.5050530 -1.5050530 -1.5045142 -1.5045142 -1.5022747 -1.5022747 -1.5010768 -1.5010768 -1.4992507 -1.4992507 -1.4985239 -1.4985239 -1.4971674 -1.4971674 -0.0546001 -0.0546001 0.0415939 0.0415939 0.2134527 0.2134527 0.2283453 0.2283453 0.4332869 0.4332869 0.4662168 0.4662168 0.4763962 0.4763962 0.5011242 0.5011242 0.5912907 0.5912907 0.6610997 0.6610997 0.7666294 0.7666294 0.8033246 0.8033246 0.8277294 0.8277294 0.9922120 0.9922120 0.9973764 0.9973764 1.0658809 1.0658809 1.0714262 1.0714262 1.4305895 1.4305895 1.4465604 1.4465604 1.4701282 1.4701282 1.5491823 1.5491823 1.7344942 1.7344942 1.7787084 1.7787084 1.9193095 1.9193095 1.9688829 1.9688829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48874 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142029 -6.5142029 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045498 -6.5045498 -6.5045276 -6.5045276 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118326 -1.5118326 -1.5104767 -1.5104767 -1.5081645 -1.5081645 -1.5050529 -1.5050529 -1.5045142 -1.5045142 -1.5022747 -1.5022747 -1.5010768 -1.5010768 -1.4992507 -1.4992507 -1.4985240 -1.4985240 -1.4971674 -1.4971674 -0.0546034 -0.0546034 0.0415945 0.0415945 0.2134594 0.2134594 0.2283563 0.2283563 0.4332834 0.4332834 0.4662173 0.4662173 0.4763833 0.4763833 0.5011231 0.5011231 0.5912652 0.5912652 0.6611054 0.6611054 0.7665915 0.7665915 0.8033159 0.8033159 0.8277856 0.8277856 0.9921977 0.9921977 0.9974289 0.9974289 1.0656358 1.0656358 1.0717035 1.0717035 1.4304218 1.4304218 1.4463486 1.4463486 1.4704252 1.4704252 1.5492791 1.5492791 1.7343611 1.7343611 1.7785388 1.7785388 1.9194860 1.9194860 1.9690086 1.9690086 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 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 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48761 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045498 -6.5045498 -6.5045276 -6.5045276 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118326 -1.5118326 -1.5104767 -1.5104767 -1.5081644 -1.5081644 -1.5050528 -1.5050528 -1.5045142 -1.5045142 -1.5022747 -1.5022747 -1.5010768 -1.5010768 -1.4992507 -1.4992507 -1.4985240 -1.4985240 -1.4971674 -1.4971674 -0.0546070 -0.0546070 0.0415952 0.0415952 0.2134668 0.2134668 0.2283684 0.2283684 0.4332796 0.4332796 0.4662179 0.4662179 0.4763691 0.4763691 0.5011219 0.5011219 0.5912370 0.5912370 0.6611117 0.6611117 0.7665497 0.7665497 0.8033066 0.8033066 0.8278475 0.8278475 0.9921824 0.9921824 0.9974865 0.9974865 1.0653889 1.0653889 1.0719859 1.0719859 1.4302375 1.4302375 1.4461204 1.4461204 1.4707468 1.4707468 1.5493858 1.5493858 1.7342143 1.7342143 1.7783518 1.7783518 1.9196805 1.9196805 1.9691474 1.9691474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3345.485 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48649 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045499 -6.5045499 -6.5045276 -6.5045276 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118325 -1.5118325 -1.5104768 -1.5104768 -1.5081644 -1.5081644 -1.5050527 -1.5050527 -1.5045141 -1.5045141 -1.5022747 -1.5022747 -1.5010769 -1.5010769 -1.4992507 -1.4992507 -1.4985241 -1.4985241 -1.4971674 -1.4971674 -0.0546110 -0.0546110 0.0415960 0.0415960 0.2134750 0.2134750 0.2283817 0.2283817 0.4332754 0.4332754 0.4662185 0.4662185 0.4763535 0.4763535 0.5011206 0.5011206 0.5912061 0.5912061 0.6611186 0.6611186 0.7665038 0.7665038 0.8032966 0.8032966 0.8279151 0.8279151 0.9921661 0.9921661 0.9975489 0.9975489 1.0651412 1.0651412 1.0722727 1.0722727 1.4300367 1.4300367 1.4458771 1.4458771 1.4710916 1.4710916 1.5495024 1.5495024 1.7340537 1.7340537 1.7781477 1.7781477 1.9198930 1.9198930 1.9692991 1.9692991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48536 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045499 -6.5045499 -6.5045275 -6.5045275 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118325 -1.5118325 -1.5104769 -1.5104769 -1.5081643 -1.5081643 -1.5050526 -1.5050526 -1.5045141 -1.5045141 -1.5022746 -1.5022746 -1.5010769 -1.5010769 -1.4992506 -1.4992506 -1.4985241 -1.4985241 -1.4971673 -1.4971673 -0.0546153 -0.0546153 0.0415968 0.0415968 0.2134838 0.2134838 0.2283961 0.2283961 0.4332709 0.4332709 0.4662192 0.4662192 0.4763366 0.4763366 0.5011191 0.5011191 0.5911726 0.5911726 0.6611260 0.6611260 0.7664540 0.7664540 0.8032861 0.8032861 0.8279881 0.8279881 0.9921491 0.9921491 0.9976161 0.9976161 1.0648931 1.0648931 1.0725631 1.0725631 1.4298197 1.4298197 1.4456199 1.4456199 1.4714580 1.4714580 1.5496288 1.5496288 1.7338793 1.7338793 1.7779265 1.7779265 1.9201232 1.9201232 1.9694638 1.9694638 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48423 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045500 -6.5045500 -6.5045275 -6.5045275 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118324 -1.5118324 -1.5104770 -1.5104770 -1.5081642 -1.5081642 -1.5050524 -1.5050524 -1.5045141 -1.5045141 -1.5022746 -1.5022746 -1.5010769 -1.5010769 -1.4992506 -1.4992506 -1.4985242 -1.4985242 -1.4971673 -1.4971673 -0.0546199 -0.0546199 0.0415977 0.0415977 0.2134934 0.2134934 0.2284116 0.2284116 0.4332659 0.4332659 0.4662199 0.4662199 0.4763183 0.4763183 0.5011176 0.5011176 0.5911365 0.5911365 0.6611341 0.6611341 0.7664002 0.7664002 0.8032751 0.8032751 0.8280667 0.8280667 0.9921315 0.9921315 0.9976880 0.9976880 1.0646452 1.0646452 1.0728569 1.0728569 1.4295869 1.4295869 1.4453499 1.4453499 1.4718448 1.4718448 1.5497650 1.5497650 1.7336914 1.7336914 1.7776885 1.7776885 1.9203709 1.9203709 1.9696413 1.9696413 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48311 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045500 -6.5045500 -6.5045274 -6.5045274 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118324 -1.5118324 -1.5104771 -1.5104771 -1.5081642 -1.5081642 -1.5050523 -1.5050523 -1.5045140 -1.5045140 -1.5022746 -1.5022746 -1.5010770 -1.5010770 -1.4992506 -1.4992506 -1.4985242 -1.4985242 -1.4971673 -1.4971673 -0.0546249 -0.0546249 0.0415987 0.0415987 0.2135037 0.2135037 0.2284283 0.2284283 0.4332607 0.4332607 0.4662207 0.4662207 0.4762986 0.4762986 0.5011159 0.5011159 0.5910977 0.5910977 0.6611427 0.6611427 0.7663425 0.7663425 0.8032636 0.8032636 0.8281506 0.8281506 0.9921133 0.9921133 0.9977643 0.9977643 1.0643977 1.0643977 1.0731536 1.0731536 1.4293386 1.4293386 1.4450683 1.4450683 1.4722505 1.4722505 1.5499109 1.5499109 1.7334899 1.7334899 1.7774338 1.7774338 1.9206361 1.9206361 1.9698316 1.9698316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48198 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045500 -6.5045500 -6.5045274 -6.5045274 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118323 -1.5118323 -1.5104772 -1.5104772 -1.5081641 -1.5081641 -1.5050522 -1.5050522 -1.5045140 -1.5045140 -1.5022746 -1.5022746 -1.5010770 -1.5010770 -1.4992506 -1.4992506 -1.4985243 -1.4985243 -1.4971672 -1.4971672 -0.0546302 -0.0546302 0.0415997 0.0415997 0.2135147 0.2135147 0.2284462 0.2284462 0.4332550 0.4332550 0.4662216 0.4662216 0.4762776 0.4762776 0.5011141 0.5011141 0.5910563 0.5910563 0.6611519 0.6611519 0.7662808 0.7662808 0.8032518 0.8032518 0.8282398 0.8282398 0.9920948 0.9920948 0.9978450 0.9978450 1.0641509 1.0641509 1.0734530 1.0734530 1.4290752 1.4290752 1.4447760 1.4447760 1.4726740 1.4726740 1.5500663 1.5500663 1.7332749 1.7332749 1.7771626 1.7771626 1.9209184 1.9209184 1.9700346 1.9700346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.48086 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045501 -6.5045501 -6.5045273 -6.5045273 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118323 -1.5118323 -1.5104773 -1.5104773 -1.5081640 -1.5081640 -1.5050520 -1.5050520 -1.5045139 -1.5045139 -1.5022746 -1.5022746 -1.5010771 -1.5010771 -1.4992506 -1.4992506 -1.4985244 -1.4985244 -1.4971672 -1.4971672 -0.0546359 -0.0546359 0.0416008 0.0416008 0.2135264 0.2135264 0.2284652 0.2284652 0.4332490 0.4332490 0.4662225 0.4662225 0.4762553 0.4762553 0.5011122 0.5011122 0.5910122 0.5910122 0.6611616 0.6611616 0.7662152 0.7662152 0.8032397 0.8032397 0.8283342 0.8283342 0.9920760 0.9920760 0.9979299 0.9979299 1.0639050 1.0639050 1.0737550 1.0737550 1.4287970 1.4287970 1.4444738 1.4444738 1.4731140 1.4731140 1.5502313 1.5502313 1.7330464 1.7330464 1.7768751 1.7768751 1.9212177 1.9212177 1.9702502 1.9702502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12545.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47973 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045501 -6.5045501 -6.5045273 -6.5045273 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118322 -1.5118322 -1.5104774 -1.5104774 -1.5081639 -1.5081639 -1.5050518 -1.5050518 -1.5045139 -1.5045139 -1.5022746 -1.5022746 -1.5010771 -1.5010771 -1.4992506 -1.4992506 -1.4985244 -1.4985244 -1.4971671 -1.4971671 -0.0546419 -0.0546419 0.0416019 0.0416019 0.2135388 0.2135388 0.2284853 0.2284853 0.4332427 0.4332427 0.4662234 0.4662234 0.4762315 0.4762315 0.5011101 0.5011101 0.5909656 0.5909656 0.6611719 0.6611719 0.7661456 0.7661456 0.8032275 0.8032275 0.8284337 0.8284337 0.9920571 0.9920571 0.9980190 0.9980190 1.0636603 1.0636603 1.0740593 1.0740593 1.4285044 1.4285044 1.4441627 1.4441627 1.4735694 1.4735694 1.5504056 1.5504056 1.7328047 1.7328047 1.7765716 1.7765716 1.9215337 1.9215337 1.9704784 1.9704784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47860 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045502 -6.5045502 -6.5045272 -6.5045272 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118321 -1.5118321 -1.5104776 -1.5104776 -1.5081638 -1.5081638 -1.5050517 -1.5050517 -1.5045138 -1.5045138 -1.5022746 -1.5022746 -1.5010772 -1.5010772 -1.4992505 -1.4992505 -1.4985245 -1.4985245 -1.4971671 -1.4971671 -0.0546483 -0.0546483 0.0416032 0.0416032 0.2135519 0.2135519 0.2285066 0.2285066 0.4332360 0.4332360 0.4662244 0.4662244 0.4762064 0.4762064 0.5011080 0.5011080 0.5909164 0.5909164 0.6611828 0.6611828 0.7660721 0.7660721 0.8032151 0.8032151 0.8285383 0.8285383 0.9920381 0.9920381 0.9981120 0.9981120 1.0634167 1.0634167 1.0743658 1.0743658 1.4281979 1.4281979 1.4438433 1.4438433 1.4740392 1.4740392 1.5505893 1.5505893 1.7325496 1.7325496 1.7762523 1.7762523 1.9218663 1.9218663 1.9707189 1.9707189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47748 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045503 -6.5045503 -6.5045272 -6.5045272 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118321 -1.5118321 -1.5104777 -1.5104777 -1.5081637 -1.5081637 -1.5050515 -1.5050515 -1.5045138 -1.5045138 -1.5022746 -1.5022746 -1.5010772 -1.5010772 -1.4992505 -1.4992505 -1.4985246 -1.4985246 -1.4971670 -1.4971670 -0.0546550 -0.0546550 0.0416044 0.0416044 0.2135658 0.2135658 0.2285290 0.2285290 0.4332289 0.4332289 0.4662255 0.4662255 0.4761800 0.4761800 0.5011058 0.5011058 0.5908645 0.5908645 0.6611943 0.6611943 0.7659946 0.7659946 0.8032027 0.8032027 0.8286477 0.8286477 0.9920192 0.9920192 0.9982089 0.9982089 1.0631745 1.0631745 1.0746745 1.0746745 1.4278779 1.4278779 1.4435163 1.4435163 1.4745225 1.4745225 1.5507822 1.5507822 1.7322815 1.7322815 1.7759173 1.7759173 1.9222152 1.9222152 1.9709718 1.9709718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47635 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045503 -6.5045503 -6.5045271 -6.5045271 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118320 -1.5118320 -1.5104778 -1.5104778 -1.5081636 -1.5081636 -1.5050513 -1.5050513 -1.5045137 -1.5045137 -1.5022745 -1.5022745 -1.5010773 -1.5010773 -1.4992505 -1.4992505 -1.4985247 -1.4985247 -1.4971670 -1.4971670 -0.0546620 -0.0546620 0.0416058 0.0416058 0.2135804 0.2135804 0.2285525 0.2285525 0.4332215 0.4332215 0.4662265 0.4662265 0.4761521 0.4761521 0.5011034 0.5011034 0.5908101 0.5908101 0.6612062 0.6612062 0.7659133 0.7659133 0.8031904 0.8031904 0.8287620 0.8287620 0.9920005 0.9920005 0.9983096 0.9983096 1.0629337 1.0629337 1.0749852 1.0749852 1.4275447 1.4275447 1.4431822 1.4431822 1.4750182 1.4750182 1.5509841 1.5509841 1.7320002 1.7320002 1.7755670 1.7755670 1.9225802 1.9225802 1.9712369 1.9712369 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47523 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045504 -6.5045504 -6.5045270 -6.5045270 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118319 -1.5118319 -1.5104780 -1.5104780 -1.5081635 -1.5081635 -1.5050511 -1.5050511 -1.5045136 -1.5045136 -1.5022745 -1.5022745 -1.5010773 -1.5010773 -1.4992505 -1.4992505 -1.4985248 -1.4985248 -1.4971669 -1.4971669 -0.0546694 -0.0546694 0.0416072 0.0416072 0.2135957 0.2135957 0.2285772 0.2285772 0.4332137 0.4332137 0.4662277 0.4662277 0.4761229 0.4761229 0.5011009 0.5011009 0.5907532 0.5907532 0.6612188 0.6612188 0.7658280 0.7658280 0.8031782 0.8031782 0.8288809 0.8288809 0.9919821 0.9919821 0.9984139 0.9984139 1.0626945 1.0626945 1.0752978 1.0752978 1.4271989 1.4271989 1.4428415 1.4428415 1.4755256 1.4755256 1.5511951 1.5511951 1.7317060 1.7317060 1.7752015 1.7752015 1.9229609 1.9229609 1.9715142 1.9715142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47410 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045504 -6.5045504 -6.5045270 -6.5045270 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118318 -1.5118318 -1.5104781 -1.5104781 -1.5081634 -1.5081634 -1.5050509 -1.5050509 -1.5045136 -1.5045136 -1.5022745 -1.5022745 -1.5010774 -1.5010774 -1.4992504 -1.4992504 -1.4985249 -1.4985249 -1.4971669 -1.4971669 -0.0546771 -0.0546771 0.0416087 0.0416087 0.2136117 0.2136117 0.2286030 0.2286030 0.4332055 0.4332055 0.4662289 0.4662289 0.4760924 0.4760924 0.5010983 0.5010983 0.5906937 0.5906937 0.6612318 0.6612318 0.7657388 0.7657388 0.8031663 0.8031663 0.8290045 0.8290045 0.9919641 0.9919641 0.9985217 0.9985217 1.0624568 1.0624568 1.0756123 1.0756123 1.4268409 1.4268409 1.4424947 1.4424947 1.4760440 1.4760440 1.5514149 1.5514149 1.7313990 1.7313990 1.7748212 1.7748212 1.9233573 1.9233573 1.9718035 1.9718035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47297 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045505 -6.5045505 -6.5045269 -6.5045269 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118317 -1.5118317 -1.5104783 -1.5104783 -1.5081633 -1.5081633 -1.5050507 -1.5050507 -1.5045135 -1.5045135 -1.5022745 -1.5022745 -1.5010775 -1.5010775 -1.4992504 -1.4992504 -1.4985250 -1.4985250 -1.4971668 -1.4971668 -0.0546851 -0.0546851 0.0416102 0.0416102 0.2136285 0.2136285 0.2286299 0.2286299 0.4331970 0.4331970 0.4662301 0.4662301 0.4760604 0.4760604 0.5010956 0.5010956 0.5906316 0.5906316 0.6612454 0.6612454 0.7656458 0.7656458 0.8031547 0.8031547 0.8291325 0.8291325 0.9919465 0.9919465 0.9986330 0.9986330 1.0622208 1.0622208 1.0759287 1.0759287 1.4264710 1.4264710 1.4421421 1.4421421 1.4765726 1.4765726 1.5516435 1.5516435 1.7310791 1.7310791 1.7744262 1.7744262 1.9237689 1.9237689 1.9721047 1.9721047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47185 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119889 -6.5119889 -6.5116819 -6.5116819 -6.5045506 -6.5045506 -6.5045268 -6.5045268 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118316 -1.5118316 -1.5104784 -1.5104784 -1.5081632 -1.5081632 -1.5050505 -1.5050505 -1.5045134 -1.5045134 -1.5022745 -1.5022745 -1.5010775 -1.5010775 -1.4992504 -1.4992504 -1.4985251 -1.4985251 -1.4971667 -1.4971667 -0.0546935 -0.0546935 0.0416118 0.0416118 0.2136459 0.2136459 0.2286580 0.2286580 0.4331882 0.4331882 0.4662313 0.4662313 0.4760271 0.4760271 0.5010928 0.5010928 0.5905670 0.5905670 0.6612595 0.6612595 0.7655489 0.7655489 0.8031436 0.8031436 0.8292650 0.8292650 0.9919295 0.9919295 0.9987476 0.9987476 1.0619865 1.0619865 1.0762469 1.0762469 1.4260899 1.4260899 1.4417841 1.4417841 1.4771107 1.4771107 1.5518807 1.5518807 1.7307467 1.7307467 1.7740169 1.7740169 1.9241956 1.9241956 1.9724176 1.9724176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.47072 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045506 -6.5045506 -6.5045268 -6.5045268 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118316 -1.5118316 -1.5104786 -1.5104786 -1.5081630 -1.5081630 -1.5050502 -1.5050502 -1.5045134 -1.5045134 -1.5022745 -1.5022745 -1.5010776 -1.5010776 -1.4992504 -1.4992504 -1.4985252 -1.4985252 -1.4971667 -1.4971667 -0.0547022 -0.0547022 0.0416134 0.0416134 0.2136642 0.2136642 0.2286872 0.2286872 0.4331790 0.4331790 0.4662327 0.4662327 0.4759925 0.4759925 0.5010899 0.5010899 0.5905000 0.5905000 0.6612742 0.6612742 0.7654481 0.7654481 0.8031330 0.8031330 0.8294016 0.8294016 0.9919132 0.9919132 0.9988655 0.9988655 1.0617540 1.0617540 1.0765668 1.0765668 1.4256979 1.4256979 1.4414208 1.4414208 1.4776578 1.4776578 1.5521264 1.5521264 1.7304017 1.7304017 1.7735934 1.7735934 1.9246371 1.9246371 1.9727423 1.9727423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12545.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46959 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045507 -6.5045507 -6.5045267 -6.5045267 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118315 -1.5118315 -1.5104788 -1.5104788 -1.5081629 -1.5081629 -1.5050500 -1.5050500 -1.5045133 -1.5045133 -1.5022744 -1.5022744 -1.5010777 -1.5010777 -1.4992503 -1.4992503 -1.4985253 -1.4985253 -1.4971666 -1.4971666 -0.0547113 -0.0547113 0.0416152 0.0416152 0.2136831 0.2136831 0.2287175 0.2287175 0.4331694 0.4331694 0.4662340 0.4662340 0.4759564 0.4759564 0.5010869 0.5010869 0.5904304 0.5904304 0.6612893 0.6612893 0.7653435 0.7653435 0.8031229 0.8031229 0.8295425 0.8295425 0.9918976 0.9918976 0.9989865 0.9989865 1.0615233 1.0615233 1.0768885 1.0768885 1.4252954 1.4252954 1.4410526 1.4410526 1.4782133 1.4782133 1.5523806 1.5523806 1.7300442 1.7300442 1.7731561 1.7731561 1.9250931 1.9250931 1.9730784 1.9730784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46847 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045508 -6.5045508 -6.5045266 -6.5045266 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118314 -1.5118314 -1.5104790 -1.5104790 -1.5081628 -1.5081628 -1.5050497 -1.5050497 -1.5045132 -1.5045132 -1.5022744 -1.5022744 -1.5010778 -1.5010778 -1.4992503 -1.4992503 -1.4985254 -1.4985254 -1.4971665 -1.4971665 -0.0547207 -0.0547207 0.0416169 0.0416169 0.2137028 0.2137028 0.2287489 0.2287489 0.4331595 0.4331595 0.4662354 0.4662354 0.4759190 0.4759190 0.5010838 0.5010838 0.5903584 0.5903584 0.6613050 0.6613050 0.7652351 0.7652351 0.8031136 0.8031136 0.8296874 0.8296874 0.9918827 0.9918827 0.9991106 0.9991106 1.0612944 1.0612944 1.0772118 1.0772118 1.4248830 1.4248830 1.4406797 1.4406797 1.4787768 1.4787768 1.5526430 1.5526430 1.7296745 1.7296745 1.7727052 1.7727052 1.9255633 1.9255633 1.9734260 1.9734260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 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 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46734 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045509 -6.5045509 -6.5045265 -6.5045265 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118313 -1.5118313 -1.5104792 -1.5104792 -1.5081626 -1.5081626 -1.5050495 -1.5050495 -1.5045131 -1.5045131 -1.5022744 -1.5022744 -1.5010778 -1.5010778 -1.4992503 -1.4992503 -1.4985256 -1.4985256 -1.4971664 -1.4971664 -0.0547304 -0.0547304 0.0416188 0.0416188 0.2137232 0.2137232 0.2287814 0.2287814 0.4331493 0.4331493 0.4662368 0.4662368 0.4758802 0.4758802 0.5010805 0.5010805 0.5902838 0.5902838 0.6613212 0.6613212 0.7651229 0.7651229 0.8031050 0.8031050 0.8298362 0.8298362 0.9918688 0.9918688 0.9992377 0.9992377 1.0610674 1.0610674 1.0775368 1.0775368 1.4244610 1.4244610 1.4403021 1.4403021 1.4793476 1.4793476 1.5529135 1.5529135 1.7292925 1.7292925 1.7722410 1.7722410 1.9260475 1.9260475 1.9737849 1.9737849 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46622 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045510 -6.5045510 -6.5045264 -6.5045264 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118311 -1.5118311 -1.5104794 -1.5104794 -1.5081625 -1.5081625 -1.5050492 -1.5050492 -1.5045130 -1.5045130 -1.5022744 -1.5022744 -1.5010779 -1.5010779 -1.4992502 -1.4992502 -1.4985257 -1.4985257 -1.4971664 -1.4971664 -0.0547405 -0.0547405 0.0416207 0.0416207 0.2137443 0.2137443 0.2288151 0.2288151 0.4331387 0.4331387 0.4662383 0.4662383 0.4758400 0.4758400 0.5010772 0.5010772 0.5902069 0.5902069 0.6613378 0.6613378 0.7650068 0.7650068 0.8030973 0.8030973 0.8299889 0.8299889 0.9918557 0.9918557 0.9993677 0.9993677 1.0608424 1.0608424 1.0778634 1.0778634 1.4240299 1.4240299 1.4399200 1.4399200 1.4799255 1.4799255 1.5531920 1.5531920 1.7288986 1.7288986 1.7717638 1.7717638 1.9265454 1.9265454 1.9741549 1.9741549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46509 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045510 -6.5045510 -6.5045263 -6.5045263 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118310 -1.5118310 -1.5104796 -1.5104796 -1.5081623 -1.5081623 -1.5050489 -1.5050489 -1.5045129 -1.5045129 -1.5022744 -1.5022744 -1.5010780 -1.5010780 -1.4992502 -1.4992502 -1.4985258 -1.4985258 -1.4971663 -1.4971663 -0.0547509 -0.0547509 0.0416226 0.0416226 0.2137662 0.2137662 0.2288498 0.2288498 0.4331277 0.4331277 0.4662398 0.4662398 0.4757984 0.4757984 0.5010737 0.5010737 0.5901275 0.5901275 0.6613550 0.6613550 0.7648870 0.7648870 0.8030906 0.8030906 0.8301453 0.8301453 0.9918436 0.9918436 0.9995006 0.9995006 1.0606193 1.0606193 1.0781917 1.0781917 1.4235900 1.4235900 1.4395335 1.4395335 1.4805100 1.4805100 1.5534784 1.5534784 1.7284926 1.7284926 1.7712738 1.7712738 1.9270567 1.9270567 1.9745360 1.9745360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46396 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045511 -6.5045511 -6.5045262 -6.5045262 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118309 -1.5118309 -1.5104798 -1.5104798 -1.5081622 -1.5081622 -1.5050486 -1.5050486 -1.5045129 -1.5045129 -1.5022743 -1.5022743 -1.5010781 -1.5010781 -1.4992502 -1.4992502 -1.4985260 -1.4985260 -1.4971662 -1.4971662 -0.0547616 -0.0547616 0.0416246 0.0416246 0.2137888 0.2137888 0.2288857 0.2288857 0.4331164 0.4331164 0.4662413 0.4662413 0.4757555 0.4757555 0.5010702 0.5010702 0.5900457 0.5900457 0.6613726 0.6613726 0.7647635 0.7647635 0.8030848 0.8030848 0.8303052 0.8303052 0.9918326 0.9918326 0.9996362 0.9996362 1.0603983 1.0603983 1.0785215 1.0785215 1.4231419 1.4231419 1.4391428 1.4391428 1.4811007 1.4811007 1.5537726 1.5537726 1.7280749 1.7280749 1.7707713 1.7707713 1.9275812 1.9275812 1.9749279 1.9749279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46284 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045512 -6.5045512 -6.5045262 -6.5045262 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118308 -1.5118308 -1.5104800 -1.5104800 -1.5081620 -1.5081620 -1.5050483 -1.5050483 -1.5045128 -1.5045128 -1.5022743 -1.5022743 -1.5010782 -1.5010782 -1.4992501 -1.4992501 -1.4985261 -1.4985261 -1.4971661 -1.4971661 -0.0547727 -0.0547727 0.0416267 0.0416267 0.2138121 0.2138121 0.2289226 0.2289226 0.4331048 0.4331048 0.4662429 0.4662429 0.4757111 0.4757111 0.5010665 0.5010665 0.5899615 0.5899615 0.6613907 0.6613907 0.7646362 0.7646362 0.8030802 0.8030802 0.8304687 0.8304687 0.9918227 0.9918227 0.9997746 0.9997746 1.0601792 1.0601792 1.0788530 1.0788530 1.4226858 1.4226858 1.4387478 1.4387478 1.4816973 1.4816973 1.5540743 1.5540743 1.7276454 1.7276454 1.7702565 1.7702565 1.9281185 1.9281185 1.9753305 1.9753305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46171 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142028 -6.5142028 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045513 -6.5045513 -6.5045261 -6.5045261 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118307 -1.5118307 -1.5104802 -1.5104802 -1.5081618 -1.5081618 -1.5050480 -1.5050480 -1.5045127 -1.5045127 -1.5022743 -1.5022743 -1.5010783 -1.5010783 -1.4992501 -1.4992501 -1.4985262 -1.4985262 -1.4971660 -1.4971660 -0.0547841 -0.0547841 0.0416289 0.0416289 0.2138362 0.2138362 0.2289607 0.2289607 0.4330928 0.4330928 0.4662445 0.4662445 0.4756654 0.4756654 0.5010627 0.5010627 0.5898749 0.5898749 0.6614092 0.6614092 0.7645052 0.7645052 0.8030768 0.8030768 0.8306356 0.8306356 0.9918139 0.9918139 0.9999156 0.9999156 1.0599623 1.0599623 1.0791860 1.0791860 1.4222223 1.4222223 1.4383486 1.4383486 1.4822994 1.4822994 1.5543836 1.5543836 1.7272045 1.7272045 1.7697298 1.7697298 1.9286684 1.9286684 1.9757437 1.9757437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12545.568 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.46059 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045514 -6.5045514 -6.5045260 -6.5045260 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118305 -1.5118305 -1.5104805 -1.5104805 -1.5081616 -1.5081616 -1.5050477 -1.5050477 -1.5045126 -1.5045126 -1.5022743 -1.5022743 -1.5010784 -1.5010784 -1.4992501 -1.4992501 -1.4985264 -1.4985264 -1.4971659 -1.4971659 -0.0547958 -0.0547958 0.0416311 0.0416311 0.2138611 0.2138611 0.2289999 0.2289999 0.4330804 0.4330804 0.4662461 0.4662461 0.4756183 0.4756183 0.5010589 0.5010589 0.5897860 0.5897860 0.6614282 0.6614282 0.7643705 0.7643705 0.8030746 0.8030746 0.8308057 0.8308057 0.9918063 0.9918063 1.0000592 1.0000592 1.0597474 1.0597474 1.0795205 1.0795205 1.4217515 1.4217515 1.4379453 1.4379453 1.4829069 1.4829069 1.5547001 1.5547001 1.7267520 1.7267520 1.7691915 1.7691915 1.9292306 1.9292306 1.9761674 1.9761674 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45946 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045515 -6.5045515 -6.5045259 -6.5045259 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118304 -1.5118304 -1.5104807 -1.5104807 -1.5081615 -1.5081615 -1.5050474 -1.5050474 -1.5045125 -1.5045125 -1.5022742 -1.5022742 -1.5010784 -1.5010784 -1.4992500 -1.4992500 -1.4985265 -1.4985265 -1.4971658 -1.4971658 -0.0548079 -0.0548079 0.0416333 0.0416333 0.2138866 0.2138866 0.2290401 0.2290401 0.4330678 0.4330678 0.4662477 0.4662477 0.4755698 0.4755698 0.5010549 0.5010549 0.5896947 0.5896947 0.6614477 0.6614477 0.7642322 0.7642322 0.8030737 0.8030737 0.8309790 0.8309790 0.9917999 0.9917999 1.0002053 1.0002053 1.0595347 1.0595347 1.0798566 1.0798566 1.4212740 1.4212740 1.4375379 1.4375379 1.4835193 1.4835193 1.5550239 1.5550239 1.7262884 1.7262884 1.7686417 1.7686417 1.9298048 1.9298048 1.9766013 1.9766013 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45833 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045516 -6.5045516 -6.5045258 -6.5045258 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118303 -1.5118303 -1.5104810 -1.5104810 -1.5081613 -1.5081613 -1.5050471 -1.5050471 -1.5045123 -1.5045123 -1.5022742 -1.5022742 -1.5010785 -1.5010785 -1.4992500 -1.4992500 -1.4985267 -1.4985267 -1.4971657 -1.4971657 -0.0548203 -0.0548203 0.0416356 0.0416356 0.2139130 0.2139130 0.2290814 0.2290814 0.4330547 0.4330547 0.4662494 0.4662494 0.4755200 0.4755200 0.5010508 0.5010508 0.5896011 0.5896011 0.6614676 0.6614676 0.7640902 0.7640902 0.8030742 0.8030742 0.8311554 0.8311554 0.9917947 0.9917947 1.0003538 1.0003538 1.0593241 1.0593241 1.0801941 1.0801941 1.4207901 1.4207901 1.4371264 1.4371264 1.4841366 1.4841366 1.5553547 1.5553547 1.7258135 1.7258135 1.7680808 1.7680808 1.9303908 1.9303908 1.9770453 1.9770453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45721 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045517 -6.5045517 -6.5045257 -6.5045257 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118301 -1.5118301 -1.5104812 -1.5104812 -1.5081611 -1.5081611 -1.5050467 -1.5050467 -1.5045122 -1.5045122 -1.5022742 -1.5022742 -1.5010786 -1.5010786 -1.4992499 -1.4992499 -1.4985269 -1.4985269 -1.4971656 -1.4971656 -0.0548330 -0.0548330 0.0416380 0.0416380 0.2139401 0.2139401 0.2291239 0.2291239 0.4330414 0.4330414 0.4662511 0.4662511 0.4754687 0.4754687 0.5010466 0.5010466 0.5895053 0.5895053 0.6614879 0.6614879 0.7639447 0.7639447 0.8030762 0.8030762 0.8313347 0.8313347 0.9917909 0.9917909 1.0005048 1.0005048 1.0591158 1.0591158 1.0805332 1.0805332 1.4203000 1.4203000 1.4367109 1.4367109 1.4847583 1.4847583 1.5556924 1.5556924 1.7253277 1.7253277 1.7675090 1.7675090 1.9309883 1.9309883 1.9774994 1.9774994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7527.341 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3584.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45608 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045518 -6.5045518 -6.5045256 -6.5045256 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118300 -1.5118300 -1.5104815 -1.5104815 -1.5081609 -1.5081609 -1.5050464 -1.5050464 -1.5045121 -1.5045121 -1.5022741 -1.5022741 -1.5010788 -1.5010788 -1.4992499 -1.4992499 -1.4985270 -1.4985270 -1.4971655 -1.4971655 -0.0548460 -0.0548460 0.0416404 0.0416404 0.2139679 0.2139679 0.2291674 0.2291674 0.4330277 0.4330277 0.4662528 0.4662528 0.4754160 0.4754160 0.5010424 0.5010424 0.5894071 0.5894071 0.6615087 0.6615087 0.7637955 0.7637955 0.8030797 0.8030797 0.8315169 0.8315169 0.9917884 0.9917884 1.0006581 1.0006581 1.0589096 1.0589096 1.0808738 1.0808738 1.4198042 1.4198042 1.4362914 1.4362914 1.4853843 1.4853843 1.5560369 1.5560369 1.7248309 1.7248309 1.7669266 1.7669266 1.9315970 1.9315970 1.9779632 1.9779632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45495 0.50000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142027 -6.5142027 -6.5119888 -6.5119888 -6.5116819 -6.5116819 -6.5045519 -6.5045519 -6.5045254 -6.5045254 -5.7618524 -5.7618524 -3.3049214 -3.3049214 -3.2771164 -3.2771164 -3.2564208 -3.2564208 -1.5118299 -1.5118299 -1.5104817 -1.5104817 -1.5081607 -1.5081607 -1.5050460 -1.5050460 -1.5045120 -1.5045120 -1.5022741 -1.5022741 -1.5010789 -1.5010789 -1.4992498 -1.4992498 -1.4985272 -1.4985272 -1.4971654 -1.4971654 -0.0548594 -0.0548594 0.0416429 0.0416429 0.2139965 0.2139965 0.2292119 0.2292119 0.4330137 0.4330137 0.4662546 0.4662546 0.4753619 0.4753619 0.5010380 0.5010380 0.5893067 0.5893067 0.6615298 0.6615298 0.7636428 0.7636428 0.8030848 0.8030848 0.8317018 0.8317018 0.9917873 0.9917873 1.0008138 1.0008138 1.0587057 1.0587057 1.0812159 1.0812159 1.4193029 1.4193029 1.4358680 1.4358680 1.4860144 1.4860144 1.5563880 1.5563880 1.7243234 1.7243234 1.7663338 1.7663338 1.9322166 1.9322166 1.9784367 1.9784367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12338.208 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3525.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 1159.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45383 0.50000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142000 -6.5142000 -6.5119822 -6.5119822 -6.5116818 -6.5116818 -6.5045510 -6.5045510 -6.5045200 -6.5045200 -5.7618524 -5.7618524 -3.3049208 -3.3049208 -3.2771161 -3.2771161 -3.2564198 -3.2564198 -1.5118009 -1.5118009 -1.5104631 -1.5104631 -1.5081602 -1.5081602 -1.5050381 -1.5050381 -1.5044562 -1.5044562 -1.5022360 -1.5022360 -1.5010428 -1.5010428 -1.4992471 -1.4992471 -1.4985194 -1.4985194 -1.4970709 -1.4970709 -0.0548729 -0.0548729 0.0416455 0.0416455 0.2140265 0.2140265 0.2292578 0.2292578 0.4330009 0.4330009 0.4662571 0.4662571 0.4753097 0.4753097 0.5010355 0.5010355 0.5892043 0.5892043 0.6615526 0.6615526 0.7634977 0.7634977 0.8030942 0.8030942 0.8318895 0.8318895 0.9917977 0.9917977 1.0009748 1.0009748 1.0585220 1.0585220 1.0815615 1.0815615 1.4188038 1.4188038 1.4354459 1.4354459 1.4866489 1.4866489 1.5567530 1.5567530 1.7238224 1.7238224 1.7657993 1.7657993 1.9328951 1.9328951 1.9789265 1.9789265 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45270 0.50000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142000 -6.5142000 -6.5119822 -6.5119822 -6.5116818 -6.5116818 -6.5045510 -6.5045510 -6.5045199 -6.5045199 -5.7618524 -5.7618524 -3.3049208 -3.3049208 -3.2771161 -3.2771161 -3.2564198 -3.2564198 -1.5118009 -1.5118009 -1.5104633 -1.5104633 -1.5081600 -1.5081600 -1.5050376 -1.5050376 -1.5044562 -1.5044562 -1.5022360 -1.5022360 -1.5010430 -1.5010430 -1.4992471 -1.4992471 -1.4985195 -1.4985195 -1.4970710 -1.4970710 -0.0548869 -0.0548869 0.0416480 0.0416480 0.2140566 0.2140566 0.2293045 0.2293045 0.4329862 0.4329862 0.4662589 0.4662589 0.4752528 0.4752528 0.5010309 0.5010309 0.5890995 0.5890995 0.6615746 0.6615746 0.7633380 0.7633380 0.8031027 0.8031027 0.8320797 0.8320797 0.9917993 0.9917993 1.0011349 1.0011349 1.0583227 1.0583227 1.0819065 1.0819065 1.4182923 1.4182923 1.4350146 1.4350146 1.4872867 1.4872867 1.5571169 1.5571169 1.7232939 1.7232939 1.7651859 1.7651859 1.9335367 1.9335367 1.9794189 1.9794189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45158 0.50000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142428 -6.5142428 -6.5142000 -6.5142000 -6.5119822 -6.5119822 -6.5116818 -6.5116818 -6.5045511 -6.5045511 -6.5045198 -6.5045198 -5.7618524 -5.7618524 -3.3049208 -3.3049208 -3.2771161 -3.2771161 -3.2564198 -3.2564198 -1.5118008 -1.5118008 -1.5104637 -1.5104637 -1.5081598 -1.5081598 -1.5050372 -1.5050372 -1.5044561 -1.5044561 -1.5022360 -1.5022360 -1.5010431 -1.5010431 -1.4992470 -1.4992470 -1.4985197 -1.4985197 -1.4970712 -1.4970712 -0.0549012 -0.0549012 0.0416507 0.0416507 0.2140874 0.2140874 0.2293523 0.2293523 0.4329711 0.4329711 0.4662606 0.4662606 0.4751946 0.4751946 0.5010262 0.5010262 0.5889924 0.5889924 0.6615970 0.6615970 0.7631749 0.7631749 0.8031129 0.8031129 0.8322723 0.8322723 0.9918024 0.9918024 1.0012971 1.0012971 1.0581258 1.0581258 1.0822529 1.0822529 1.4177762 1.4177762 1.4345794 1.4345794 1.4879281 1.4879281 1.5574871 1.5574871 1.7227551 1.7227551 1.7645629 1.7645629 1.9341884 1.9341884 1.9799205 1.9799205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.45045 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045510 -6.5045510 -6.5045181 -6.5045181 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117919 -1.5117919 -1.5104606 -1.5104606 -1.5080887 -1.5080887 -1.5050363 -1.5050363 -1.5044135 -1.5044135 -1.5022335 -1.5022335 -1.5010282 -1.5010282 -1.4992284 -1.4992284 -1.4985012 -1.4985012 -1.4970573 -1.4970573 -0.0549152 -0.0549152 0.0416535 0.0416535 0.2141195 0.2141195 0.2294016 0.2294016 0.4329593 0.4329593 0.4662635 0.4662635 0.4751382 0.4751382 0.5010249 0.5010249 0.5888844 0.5888844 0.6616225 0.6616225 0.7630102 0.7630102 0.8031249 0.8031249 0.8324714 0.8324714 0.9918080 0.9918080 1.0014622 1.0014622 1.0579347 1.0579347 1.0826030 1.0826030 1.4172566 1.4172566 1.4341481 1.4341481 1.4885734 1.4885734 1.5578783 1.5578783 1.7222179 1.7222179 1.7639538 1.7639538 1.9348501 1.9348501 1.9804350 1.9804350 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44932 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045511 -6.5045511 -6.5045180 -6.5045180 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117918 -1.5117918 -1.5104609 -1.5104609 -1.5080886 -1.5080886 -1.5050359 -1.5050359 -1.5044135 -1.5044135 -1.5022335 -1.5022335 -1.5010284 -1.5010284 -1.4992284 -1.4992284 -1.4985014 -1.4985014 -1.4970575 -1.4970575 -0.0549302 -0.0549302 0.0416562 0.0416562 0.2141519 0.2141519 0.2294515 0.2294515 0.4329436 0.4329436 0.4662654 0.4662654 0.4750771 0.4750771 0.5010200 0.5010200 0.5887730 0.5887730 0.6616456 0.6616456 0.7628403 0.7628403 0.8031388 0.8031388 0.8326687 0.8326687 0.9918141 0.9918141 1.0016287 1.0016287 1.0577426 1.0577426 1.0829523 1.0829523 1.4167320 1.4167320 1.4337051 1.4337051 1.4892214 1.4892214 1.5582604 1.5582604 1.7216590 1.7216590 1.7633124 1.7633124 1.9355213 1.9355213 1.9809543 1.9809543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44820 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045512 -6.5045512 -6.5045180 -6.5045180 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117917 -1.5117917 -1.5104612 -1.5104612 -1.5080885 -1.5080885 -1.5050355 -1.5050355 -1.5044135 -1.5044135 -1.5022335 -1.5022335 -1.5010286 -1.5010286 -1.4992283 -1.4992283 -1.4985017 -1.4985017 -1.4970576 -1.4970576 -0.0549455 -0.0549455 0.0416590 0.0416590 0.2141850 0.2141850 0.2295025 0.2295025 0.4329275 0.4329275 0.4662672 0.4662672 0.4750146 0.4750146 0.5010151 0.5010151 0.5886595 0.5886595 0.6616690 0.6616690 0.7626670 0.7626670 0.8031545 0.8031545 0.8328681 0.8328681 0.9918216 0.9918216 1.0017971 1.0017971 1.0575528 1.0575528 1.0833031 1.0833031 1.4162035 1.4162035 1.4332583 1.4332583 1.4898726 1.4898726 1.5586484 1.5586484 1.7210902 1.7210902 1.7626621 1.7626621 1.9362020 1.9362020 1.9814823 1.9814823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44707 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045513 -6.5045513 -6.5045179 -6.5045179 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117915 -1.5117915 -1.5104615 -1.5104615 -1.5080884 -1.5080884 -1.5050350 -1.5050350 -1.5044135 -1.5044135 -1.5022335 -1.5022335 -1.5010288 -1.5010288 -1.4992282 -1.4992282 -1.4985019 -1.4985019 -1.4970577 -1.4970577 -0.0549611 -0.0549611 0.0416618 0.0416618 0.2142190 0.2142190 0.2295545 0.2295545 0.4329112 0.4329112 0.4662691 0.4662691 0.4749506 0.4749506 0.5010100 0.5010100 0.5885438 0.5885438 0.6616929 0.6616929 0.7624904 0.7624904 0.8031722 0.8031722 0.8330696 0.8330696 0.9918307 0.9918307 1.0019676 1.0019676 1.0573656 1.0573656 1.0836553 1.0836553 1.4156714 1.4156714 1.4328075 1.4328075 1.4905268 1.4905268 1.5590420 1.5590420 1.7205116 1.7205116 1.7620032 1.7620032 1.9368917 1.9368917 1.9820188 1.9820188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44595 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045514 -6.5045514 -6.5045178 -6.5045178 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117914 -1.5117914 -1.5104618 -1.5104618 -1.5080882 -1.5080882 -1.5050346 -1.5050346 -1.5044135 -1.5044135 -1.5022335 -1.5022335 -1.5010290 -1.5010290 -1.4992282 -1.4992282 -1.4985022 -1.4985022 -1.4970578 -1.4970578 -0.0549770 -0.0549770 0.0416647 0.0416647 0.2142537 0.2142537 0.2296076 0.2296076 0.4328945 0.4328945 0.4662709 0.4662709 0.4748853 0.4748853 0.5010049 0.5010049 0.5884261 0.5884261 0.6617170 0.6617170 0.7623105 0.7623105 0.8031919 0.8031919 0.8332731 0.8332731 0.9918414 0.9918414 1.0021400 1.0021400 1.0571808 1.0571808 1.0840089 1.0840089 1.4151358 1.4151358 1.4323530 1.4323530 1.4911838 1.4911838 1.5594412 1.5594412 1.7199235 1.7199235 1.7613360 1.7613360 1.9375903 1.9375903 1.9825636 1.9825636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44482 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045515 -6.5045515 -6.5045177 -6.5045177 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117913 -1.5117913 -1.5104621 -1.5104621 -1.5080881 -1.5080881 -1.5050341 -1.5050341 -1.5044134 -1.5044134 -1.5022336 -1.5022336 -1.5010292 -1.5010292 -1.4992281 -1.4992281 -1.4985024 -1.4985024 -1.4970579 -1.4970579 -0.0549933 -0.0549933 0.0416677 0.0416677 0.2142892 0.2142892 0.2296617 0.2296617 0.4328775 0.4328775 0.4662728 0.4662728 0.4748185 0.4748185 0.5009997 0.5009997 0.5883063 0.5883063 0.6617415 0.6617415 0.7621274 0.7621274 0.8032135 0.8032135 0.8334785 0.8334785 0.9918536 0.9918536 1.0023143 1.0023143 1.0569986 1.0569986 1.0843640 1.0843640 1.4145970 1.4145970 1.4318947 1.4318947 1.4918436 1.4918436 1.5598457 1.5598457 1.7193258 1.7193258 1.7606607 1.7606607 1.9382975 1.9382975 1.9831165 1.9831165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44369 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045515 -6.5045515 -6.5045176 -6.5045176 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117912 -1.5117912 -1.5104625 -1.5104625 -1.5080880 -1.5080880 -1.5050337 -1.5050337 -1.5044134 -1.5044134 -1.5022336 -1.5022336 -1.5010294 -1.5010294 -1.4992280 -1.4992280 -1.4985027 -1.4985027 -1.4970580 -1.4970580 -0.0550099 -0.0550099 0.0416707 0.0416707 0.2143255 0.2143255 0.2297168 0.2297168 0.4328601 0.4328601 0.4662746 0.4662746 0.4747503 0.4747503 0.5009943 0.5009943 0.5881845 0.5881845 0.6617664 0.6617664 0.7619411 0.7619411 0.8032372 0.8032372 0.8336858 0.8336858 0.9918674 0.9918674 1.0024905 1.0024905 1.0568190 1.0568190 1.0847204 1.0847204 1.4140552 1.4140552 1.4314326 1.4314326 1.4925061 1.4925061 1.5602556 1.5602556 1.7187188 1.7187188 1.7599776 1.7599776 1.9390131 1.9390131 1.9836774 1.9836774 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44257 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045516 -6.5045516 -6.5045175 -6.5045175 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117911 -1.5117911 -1.5104628 -1.5104628 -1.5080879 -1.5080879 -1.5050332 -1.5050332 -1.5044134 -1.5044134 -1.5022336 -1.5022336 -1.5010297 -1.5010297 -1.4992280 -1.4992280 -1.4985029 -1.4985029 -1.4970581 -1.4970581 -0.0550267 -0.0550267 0.0416737 0.0416737 0.2143625 0.2143625 0.2297730 0.2297730 0.4328425 0.4328425 0.4662765 0.4662765 0.4746807 0.4746807 0.5009889 0.5009889 0.5880606 0.5880606 0.6617915 0.6617915 0.7617516 0.7617516 0.8032630 0.8032630 0.8338948 0.8338948 0.9918828 0.9918828 1.0026685 1.0026685 1.0566420 1.0566420 1.0850782 1.0850782 1.4135105 1.4135105 1.4309668 1.4309668 1.4931711 1.4931711 1.5606705 1.5606705 1.7181027 1.7181027 1.7592868 1.7592868 1.9397369 1.9397369 1.9842461 1.9842461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44144 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142403 -6.5142403 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045517 -6.5045517 -6.5045174 -6.5045174 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117909 -1.5117909 -1.5104631 -1.5104631 -1.5080877 -1.5080877 -1.5050327 -1.5050327 -1.5044134 -1.5044134 -1.5022336 -1.5022336 -1.5010299 -1.5010299 -1.4992279 -1.4992279 -1.4985032 -1.4985032 -1.4970582 -1.4970582 -0.0550439 -0.0550439 0.0416768 0.0416768 0.2144003 0.2144003 0.2298302 0.2298302 0.4328245 0.4328245 0.4662783 0.4662783 0.4746097 0.4746097 0.5009834 0.5009834 0.5879348 0.5879348 0.6618170 0.6618170 0.7615590 0.7615590 0.8032909 0.8032909 0.8341054 0.8341054 0.9918997 0.9918997 1.0028482 1.0028482 1.0564676 1.0564676 1.0854374 1.0854374 1.4129630 1.4129630 1.4304973 1.4304973 1.4938387 1.4938387 1.5610905 1.5610905 1.7174775 1.7174775 1.7585886 1.7585886 1.9404685 1.9404685 1.9848224 1.9848224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.44032 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045518 -6.5045518 -6.5045173 -6.5045173 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117908 -1.5117908 -1.5104635 -1.5104635 -1.5080876 -1.5080876 -1.5050322 -1.5050322 -1.5044133 -1.5044133 -1.5022336 -1.5022336 -1.5010301 -1.5010301 -1.4992279 -1.4992279 -1.4985035 -1.4985035 -1.4970583 -1.4970583 -0.0550614 -0.0550614 0.0416799 0.0416799 0.2144390 0.2144390 0.2298884 0.2298884 0.4328062 0.4328062 0.4662802 0.4662802 0.4745372 0.4745372 0.5009778 0.5009778 0.5878070 0.5878070 0.6618427 0.6618427 0.7613634 0.7613634 0.8033209 0.8033209 0.8343177 0.8343177 0.9919183 0.9919183 1.0030297 1.0030297 1.0562959 1.0562959 1.0857980 1.0857980 1.4124131 1.4124131 1.4300241 1.4300241 1.4945085 1.4945085 1.5615153 1.5615153 1.7168434 1.7168434 1.7578832 1.7578832 1.9412079 1.9412079 1.9854061 1.9854061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43919 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045519 -6.5045519 -6.5045172 -6.5045172 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117907 -1.5117907 -1.5104638 -1.5104638 -1.5080874 -1.5080874 -1.5050317 -1.5050317 -1.5044133 -1.5044133 -1.5022336 -1.5022336 -1.5010303 -1.5010303 -1.4992278 -1.4992278 -1.4985037 -1.4985037 -1.4970584 -1.4970584 -0.0550792 -0.0550792 0.0416831 0.0416831 0.2144784 0.2144784 0.2299476 0.2299476 0.4327876 0.4327876 0.4662820 0.4662820 0.4744633 0.4744633 0.5009722 0.5009722 0.5876773 0.5876773 0.6618688 0.6618688 0.7611647 0.7611647 0.8033530 0.8033530 0.8345314 0.8345314 0.9919385 0.9919385 1.0032129 1.0032129 1.0561270 1.0561270 1.0861600 1.0861600 1.4118608 1.4118608 1.4295473 1.4295473 1.4951807 1.4951807 1.5619449 1.5619449 1.7162005 1.7162005 1.7571708 1.7571708 1.9419547 1.9419547 1.9859970 1.9859970 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43806 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045520 -6.5045520 -6.5045171 -6.5045171 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117905 -1.5117905 -1.5104642 -1.5104642 -1.5080873 -1.5080873 -1.5050312 -1.5050312 -1.5044133 -1.5044133 -1.5022336 -1.5022336 -1.5010305 -1.5010305 -1.4992277 -1.4992277 -1.4985040 -1.4985040 -1.4970585 -1.4970585 -0.0550974 -0.0550974 0.0416863 0.0416863 0.2145186 0.2145186 0.2300079 0.2300079 0.4327687 0.4327687 0.4662838 0.4662838 0.4743880 0.4743880 0.5009664 0.5009664 0.5875456 0.5875456 0.6618951 0.6618951 0.7609630 0.7609630 0.8033873 0.8033873 0.8347466 0.8347466 0.9919604 0.9919604 1.0033977 1.0033977 1.0559608 1.0559608 1.0865234 1.0865234 1.4113063 1.4113063 1.4290669 1.4290669 1.4958551 1.4958551 1.5623790 1.5623790 1.7155490 1.7155490 1.7564517 1.7564517 1.9427087 1.9427087 1.9865950 1.9865950 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43694 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045521 -6.5045521 -6.5045170 -6.5045170 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117904 -1.5117904 -1.5104646 -1.5104646 -1.5080871 -1.5080871 -1.5050307 -1.5050307 -1.5044133 -1.5044133 -1.5022336 -1.5022336 -1.5010307 -1.5010307 -1.4992276 -1.4992276 -1.4985043 -1.4985043 -1.4970586 -1.4970586 -0.0551158 -0.0551158 0.0416896 0.0416896 0.2145596 0.2145596 0.2300691 0.2300691 0.4327495 0.4327495 0.4662856 0.4662856 0.4743113 0.4743113 0.5009606 0.5009606 0.5874121 0.5874121 0.6619217 0.6619217 0.7607584 0.7607584 0.8034237 0.8034237 0.8349632 0.8349632 0.9919839 0.9919839 1.0035841 1.0035841 1.0557973 1.0557973 1.0868881 1.0868881 1.4107497 1.4107497 1.4285830 1.4285830 1.4965316 1.4965316 1.5628177 1.5628177 1.7148891 1.7148891 1.7557261 1.7557261 1.9434698 1.9434698 1.9871999 1.9871999 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43581 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045522 -6.5045522 -6.5045169 -6.5045169 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117902 -1.5117902 -1.5104649 -1.5104649 -1.5080870 -1.5080870 -1.5050301 -1.5050301 -1.5044132 -1.5044132 -1.5022336 -1.5022336 -1.5010310 -1.5010310 -1.4992276 -1.4992276 -1.4985046 -1.4985046 -1.4970586 -1.4970586 -0.0551345 -0.0551345 0.0416929 0.0416929 0.2146014 0.2146014 0.2301314 0.2301314 0.4327300 0.4327300 0.4662874 0.4662874 0.4742331 0.4742331 0.5009547 0.5009547 0.5872767 0.5872767 0.6619485 0.6619485 0.7605509 0.7605509 0.8034624 0.8034624 0.8351810 0.8351810 0.9920090 0.9920090 1.0037721 1.0037721 1.0556368 1.0556368 1.0872542 1.0872542 1.4101911 1.4101911 1.4280956 1.4280956 1.4972102 1.4972102 1.5632606 1.5632606 1.7142208 1.7142208 1.7549941 1.7549941 1.9442376 1.9442376 1.9878114 1.9878114 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43468 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045523 -6.5045523 -6.5045168 -6.5045168 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117901 -1.5117901 -1.5104653 -1.5104653 -1.5080868 -1.5080868 -1.5050296 -1.5050296 -1.5044132 -1.5044132 -1.5022336 -1.5022336 -1.5010312 -1.5010312 -1.4992275 -1.4992275 -1.4985049 -1.4985049 -1.4970587 -1.4970587 -0.0551536 -0.0551536 0.0416963 0.0416963 0.2146440 0.2146440 0.2301947 0.2301947 0.4327101 0.4327101 0.4662892 0.4662892 0.4741534 0.4741534 0.5009486 0.5009486 0.5871394 0.5871394 0.6619756 0.6619756 0.7603405 0.7603405 0.8035032 0.8035032 0.8354000 0.8354000 0.9920358 0.9920358 1.0039616 1.0039616 1.0554790 1.0554790 1.0876217 1.0876217 1.4096308 1.4096308 1.4276047 1.4276047 1.4978908 1.4978908 1.5637078 1.5637078 1.7135442 1.7135442 1.7542560 1.7542560 1.9450120 1.9450120 1.9884295 1.9884295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43356 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045524 -6.5045524 -6.5045167 -6.5045167 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117899 -1.5117899 -1.5104657 -1.5104657 -1.5080866 -1.5080866 -1.5050290 -1.5050290 -1.5044131 -1.5044131 -1.5022336 -1.5022336 -1.5010314 -1.5010314 -1.4992274 -1.4992274 -1.4985052 -1.4985052 -1.4970588 -1.4970588 -0.0551729 -0.0551729 0.0416997 0.0416997 0.2146873 0.2146873 0.2302589 0.2302589 0.4326900 0.4326900 0.4662910 0.4662910 0.4740724 0.4740724 0.5009426 0.5009426 0.5870004 0.5870004 0.6620030 0.6620030 0.7601273 0.7601273 0.8035463 0.8035463 0.8356202 0.8356202 0.9920643 0.9920643 1.0041526 1.0041526 1.0553242 1.0553242 1.0879905 1.0879905 1.4090687 1.4090687 1.4271105 1.4271105 1.4985733 1.4985733 1.5641591 1.5641591 1.7128597 1.7128597 1.7535119 1.7535119 1.9457927 1.9457927 1.9890538 1.9890538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43243 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045526 -6.5045526 -6.5045166 -6.5045166 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117898 -1.5117898 -1.5104661 -1.5104661 -1.5080864 -1.5080864 -1.5050285 -1.5050285 -1.5044131 -1.5044131 -1.5022336 -1.5022336 -1.5010316 -1.5010316 -1.4992274 -1.4992274 -1.4985055 -1.4985055 -1.4970589 -1.4970589 -0.0551926 -0.0551926 0.0417031 0.0417031 0.2147315 0.2147315 0.2303242 0.2303242 0.4326695 0.4326695 0.4662927 0.4662927 0.4739898 0.4739898 0.5009364 0.5009364 0.5868595 0.5868595 0.6620306 0.6620306 0.7599114 0.7599114 0.8035916 0.8035916 0.8358415 0.8358415 0.9920944 0.9920944 1.0043451 1.0043451 1.0551724 1.0551724 1.0883606 1.0883606 1.4085051 1.4085051 1.4266128 1.4266128 1.4992577 1.4992577 1.5646144 1.5646144 1.7121671 1.7121671 1.7527621 1.7527621 1.9465796 1.9465796 1.9896842 1.9896842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43131 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045527 -6.5045527 -6.5045165 -6.5045165 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117896 -1.5117896 -1.5104665 -1.5104665 -1.5080863 -1.5080863 -1.5050279 -1.5050279 -1.5044130 -1.5044130 -1.5022336 -1.5022336 -1.5010319 -1.5010319 -1.4992273 -1.4992273 -1.4985058 -1.4985058 -1.4970589 -1.4970589 -0.0552125 -0.0552125 0.0417066 0.0417066 0.2147766 0.2147766 0.2303904 0.2303904 0.4326488 0.4326488 0.4662944 0.4662944 0.4739059 0.4739059 0.5009301 0.5009301 0.5867169 0.5867169 0.6620584 0.6620584 0.7596927 0.7596927 0.8036391 0.8036391 0.8360638 0.8360638 0.9921262 0.9921262 1.0045389 1.0045389 1.0550236 1.0550236 1.0887321 1.0887321 1.4079400 1.4079400 1.4261119 1.4261119 1.4999439 1.4999439 1.5650735 1.5650735 1.7114668 1.7114668 1.7520068 1.7520068 1.9473725 1.9473725 1.9903206 1.9903206 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.43018 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045528 -6.5045528 -6.5045164 -6.5045164 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117894 -1.5117894 -1.5104669 -1.5104669 -1.5080861 -1.5080861 -1.5050273 -1.5050273 -1.5044130 -1.5044130 -1.5022336 -1.5022336 -1.5010321 -1.5010321 -1.4992272 -1.4992272 -1.4985061 -1.4985061 -1.4970590 -1.4970590 -0.0552328 -0.0552328 0.0417101 0.0417101 0.2148224 0.2148224 0.2304576 0.2304576 0.4326278 0.4326278 0.4662961 0.4662961 0.4738205 0.4738205 0.5009238 0.5009238 0.5865725 0.5865725 0.6620864 0.6620864 0.7594714 0.7594714 0.8036888 0.8036888 0.8362870 0.8362870 0.9921597 0.9921597 1.0047340 1.0047340 1.0548778 1.0548778 1.0891050 1.0891050 1.4073736 1.4073736 1.4256077 1.4256077 1.5006319 1.5006319 1.5655363 1.5655363 1.7107588 1.7107588 1.7512461 1.7512461 1.9481710 1.9481710 1.9909626 1.9909626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42905 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045529 -6.5045529 -6.5045163 -6.5045163 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117892 -1.5117892 -1.5104673 -1.5104673 -1.5080859 -1.5080859 -1.5050268 -1.5050268 -1.5044129 -1.5044129 -1.5022335 -1.5022335 -1.5010324 -1.5010324 -1.4992271 -1.4992271 -1.4985064 -1.4985064 -1.4970591 -1.4970591 -0.0552533 -0.0552533 0.0417137 0.0417137 0.2148690 0.2148690 0.2305258 0.2305258 0.4326064 0.4326064 0.4662977 0.4662977 0.4737336 0.4737336 0.5009174 0.5009174 0.5864265 0.5864265 0.6621147 0.6621147 0.7592475 0.7592475 0.8037408 0.8037408 0.8365111 0.8365111 0.9921949 0.9921949 1.0049305 1.0049305 1.0547351 1.0547351 1.0894791 1.0894791 1.4068058 1.4068058 1.4251003 1.4251003 1.5013215 1.5013215 1.5660027 1.5660027 1.7100433 1.7100433 1.7504803 1.7504803 1.9489752 1.9489752 1.9916102 1.9916102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42793 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045530 -6.5045530 -6.5045162 -6.5045162 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117891 -1.5117891 -1.5104677 -1.5104677 -1.5080857 -1.5080857 -1.5050262 -1.5050262 -1.5044129 -1.5044129 -1.5022335 -1.5022335 -1.5010326 -1.5010326 -1.4992270 -1.4992270 -1.4985067 -1.4985067 -1.4970591 -1.4970591 -0.0552742 -0.0552742 0.0417173 0.0417173 0.2149164 0.2149164 0.2305950 0.2305950 0.4325848 0.4325848 0.4662993 0.4662993 0.4736453 0.4736453 0.5009109 0.5009109 0.5862787 0.5862787 0.6621431 0.6621431 0.7590210 0.7590210 0.8037950 0.8037950 0.8367360 0.8367360 0.9922317 0.9922317 1.0051282 1.0051282 1.0545955 1.0545955 1.0898546 1.0898546 1.4062370 1.4062370 1.4245897 1.4245897 1.5020128 1.5020128 1.5664725 1.5664725 1.7093204 1.7093204 1.7497095 1.7497095 1.9497846 1.9497846 1.9922630 1.9922630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42680 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045531 -6.5045531 -6.5045161 -6.5045161 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117889 -1.5117889 -1.5104681 -1.5104681 -1.5080855 -1.5080855 -1.5050256 -1.5050256 -1.5044128 -1.5044128 -1.5022335 -1.5022335 -1.5010328 -1.5010328 -1.4992270 -1.4992270 -1.4985070 -1.4985070 -1.4970592 -1.4970592 -0.0552953 -0.0552953 0.0417209 0.0417209 0.2149647 0.2149647 0.2306651 0.2306651 0.4325629 0.4325629 0.4663009 0.4663009 0.4735555 0.4735555 0.5009044 0.5009044 0.5861293 0.5861293 0.6621717 0.6621717 0.7587919 0.7587919 0.8038514 0.8038514 0.8369617 0.8369617 0.9922703 0.9922703 1.0053271 1.0053271 1.0544591 1.0544591 1.0902315 1.0902315 1.4056670 1.4056670 1.4240760 1.4240760 1.5027056 1.5027056 1.5669458 1.5669458 1.7085902 1.7085902 1.7489338 1.7489338 1.9505992 1.9505992 1.9929210 1.9929210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12133.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42568 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045532 -6.5045532 -6.5045160 -6.5045160 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117887 -1.5117887 -1.5104686 -1.5104686 -1.5080853 -1.5080853 -1.5050250 -1.5050250 -1.5044128 -1.5044128 -1.5022335 -1.5022335 -1.5010331 -1.5010331 -1.4992269 -1.4992269 -1.4985073 -1.4985073 -1.4970593 -1.4970593 -0.0553167 -0.0553167 0.0417246 0.0417246 0.2150138 0.2150138 0.2307361 0.2307361 0.4325407 0.4325407 0.4663024 0.4663024 0.4734643 0.4734643 0.5008977 0.5008977 0.5859783 0.5859783 0.6622005 0.6622005 0.7585604 0.7585604 0.8039100 0.8039100 0.8371881 0.8371881 0.9923105 0.9923105 1.0055272 1.0055272 1.0543259 1.0543259 1.0906096 1.0906096 1.4050960 1.4050960 1.4235592 1.4235592 1.5034001 1.5034001 1.5674222 1.5674222 1.7078529 1.7078529 1.7481536 1.7481536 1.9514187 1.9514187 1.9935838 1.9935838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42455 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045533 -6.5045533 -6.5045158 -6.5045158 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117885 -1.5117885 -1.5104690 -1.5104690 -1.5080851 -1.5080851 -1.5050243 -1.5050243 -1.5044127 -1.5044127 -1.5022335 -1.5022335 -1.5010333 -1.5010333 -1.4992268 -1.4992268 -1.4985077 -1.4985077 -1.4970593 -1.4970593 -0.0553385 -0.0553385 0.0417283 0.0417283 0.2150637 0.2150637 0.2308082 0.2308082 0.4325181 0.4325181 0.4663039 0.4663039 0.4733717 0.4733717 0.5008910 0.5008910 0.5858256 0.5858256 0.6622295 0.6622295 0.7583264 0.7583264 0.8039709 0.8039709 0.8374151 0.8374151 0.9923524 0.9923524 1.0057285 1.0057285 1.0541960 1.0541960 1.0909891 1.0909891 1.4045242 1.4045242 1.4230395 1.4230395 1.5040960 1.5040960 1.5679018 1.5679018 1.7071086 1.7071086 1.7473689 1.7473689 1.9522430 1.9522430 1.9942514 1.9942514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42342 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045534 -6.5045534 -6.5045157 -6.5045157 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117883 -1.5117883 -1.5104694 -1.5104694 -1.5080849 -1.5080849 -1.5050237 -1.5050237 -1.5044127 -1.5044127 -1.5022335 -1.5022335 -1.5010336 -1.5010336 -1.4992267 -1.4992267 -1.4985080 -1.4985080 -1.4970594 -1.4970594 -0.0553605 -0.0553605 0.0417320 0.0417320 0.2151144 0.2151144 0.2308812 0.2308812 0.4324954 0.4324954 0.4663054 0.4663054 0.4732775 0.4732775 0.5008843 0.5008843 0.5856714 0.5856714 0.6622586 0.6622586 0.7580901 0.7580901 0.8040339 0.8040339 0.8376427 0.8376427 0.9923960 0.9923960 1.0059307 1.0059307 1.0540694 1.0540694 1.0913699 1.0913699 1.4039515 1.4039515 1.4225167 1.4225167 1.5047934 1.5047934 1.5683843 1.5683843 1.7063574 1.7063574 1.7465800 1.7465800 1.9530718 1.9530718 1.9949233 1.9949233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42230 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045535 -6.5045535 -6.5045156 -6.5045156 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117881 -1.5117881 -1.5104699 -1.5104699 -1.5080847 -1.5080847 -1.5050231 -1.5050231 -1.5044126 -1.5044126 -1.5022335 -1.5022335 -1.5010338 -1.5010338 -1.4992266 -1.4992266 -1.4985083 -1.4985083 -1.4970594 -1.4970594 -0.0553828 -0.0553828 0.0417358 0.0417358 0.2151660 0.2151660 0.2309551 0.2309551 0.4324723 0.4324723 0.4663068 0.4663068 0.4731819 0.4731819 0.5008774 0.5008774 0.5855156 0.5855156 0.6622879 0.6622879 0.7578514 0.7578514 0.8040992 0.8040992 0.8378709 0.8378709 0.9924413 0.9924413 1.0061340 1.0061340 1.0539463 1.0539463 1.0917520 1.0917520 1.4033780 1.4033780 1.4219911 1.4219911 1.5054922 1.5054922 1.5688697 1.5688697 1.7055994 1.7055994 1.7457870 1.7457870 1.9539050 1.9539050 1.9955996 1.9955996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42117 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045537 -6.5045537 -6.5045155 -6.5045155 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117879 -1.5117879 -1.5104703 -1.5104703 -1.5080844 -1.5080844 -1.5050224 -1.5050224 -1.5044125 -1.5044125 -1.5022334 -1.5022334 -1.5010341 -1.5010341 -1.4992266 -1.4992266 -1.4985087 -1.4985087 -1.4970595 -1.4970595 -0.0554054 -0.0554054 0.0417396 0.0417396 0.2152184 0.2152184 0.2310299 0.2310299 0.4324489 0.4324489 0.4663081 0.4663081 0.4730849 0.4730849 0.5008705 0.5008705 0.5853583 0.5853583 0.6623173 0.6623173 0.7576105 0.7576105 0.8041666 0.8041666 0.8380995 0.8380995 0.9924883 0.9924883 1.0063383 1.0063383 1.0538265 1.0538265 1.0921354 1.0921354 1.4028038 1.4028038 1.4214626 1.4214626 1.5061923 1.5061923 1.5693579 1.5693579 1.7048348 1.7048348 1.7449900 1.7449900 1.9547423 1.9547423 1.9962799 1.9962799 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.42005 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045538 -6.5045538 -6.5045154 -6.5045154 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117877 -1.5117877 -1.5104708 -1.5104708 -1.5080842 -1.5080842 -1.5050218 -1.5050218 -1.5044125 -1.5044125 -1.5022334 -1.5022334 -1.5010344 -1.5010344 -1.4992265 -1.4992265 -1.4985090 -1.4985090 -1.4970595 -1.4970595 -0.0554283 -0.0554283 0.0417435 0.0417435 0.2152716 0.2152716 0.2311057 0.2311057 0.4324253 0.4324253 0.4663094 0.4663094 0.4729863 0.4729863 0.5008635 0.5008635 0.5851995 0.5851995 0.6623469 0.6623469 0.7573673 0.7573673 0.8042362 0.8042362 0.8383286 0.8383286 0.9925370 0.9925370 1.0065435 1.0065435 1.0537102 1.0537102 1.0925201 1.0925201 1.4022291 1.4022291 1.4209313 1.4209313 1.5068938 1.5068938 1.5698487 1.5698487 1.7040637 1.7040637 1.7441893 1.7441893 1.9555837 1.9555837 1.9969639 1.9969639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41892 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045539 -6.5045539 -6.5045153 -6.5045153 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117875 -1.5117875 -1.5104713 -1.5104713 -1.5080840 -1.5080840 -1.5050211 -1.5050211 -1.5044124 -1.5044124 -1.5022334 -1.5022334 -1.5010346 -1.5010346 -1.4992264 -1.4992264 -1.4985094 -1.4985094 -1.4970595 -1.4970595 -0.0554514 -0.0554514 0.0417473 0.0417473 0.2153256 0.2153256 0.2311825 0.2311825 0.4324014 0.4324014 0.4663106 0.4663106 0.4728863 0.4728863 0.5008564 0.5008564 0.5850392 0.5850392 0.6623766 0.6623766 0.7571219 0.7571219 0.8043080 0.8043080 0.8385580 0.8385580 0.9925874 0.9925874 1.0067496 1.0067496 1.0535974 1.0535974 1.0929061 1.0929061 1.4016537 1.4016537 1.4203973 1.4203973 1.5075966 1.5075966 1.5703420 1.5703420 1.7032862 1.7032862 1.7433850 1.7433850 1.9564288 1.9564288 1.9976516 1.9976516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41779 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045540 -6.5045540 -6.5045151 -6.5045151 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117873 -1.5117873 -1.5104717 -1.5104717 -1.5080838 -1.5080838 -1.5050204 -1.5050204 -1.5044123 -1.5044123 -1.5022334 -1.5022334 -1.5010349 -1.5010349 -1.4992263 -1.4992263 -1.4985097 -1.4985097 -1.4970596 -1.4970596 -0.0554749 -0.0554749 0.0417512 0.0417512 0.2153805 0.2153805 0.2312601 0.2312601 0.4323772 0.4323772 0.4663117 0.4663117 0.4727849 0.4727849 0.5008493 0.5008493 0.5848775 0.5848775 0.6624064 0.6624064 0.7568744 0.7568744 0.8043819 0.8043819 0.8387878 0.8387878 0.9926394 0.9926394 1.0069564 1.0069564 1.0534883 1.0534883 1.0932934 1.0932934 1.4010779 1.4010779 1.4198606 1.4198606 1.5083007 1.5083007 1.5708377 1.5708377 1.7025024 1.7025024 1.7425772 1.7425772 1.9572776 1.9572776 1.9983425 1.9983425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41667 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141970 -6.5141970 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045541 -6.5045541 -6.5045150 -6.5045150 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117871 -1.5117871 -1.5104722 -1.5104722 -1.5080835 -1.5080835 -1.5050198 -1.5050198 -1.5044122 -1.5044122 -1.5022334 -1.5022334 -1.5010351 -1.5010351 -1.4992262 -1.4992262 -1.4985101 -1.4985101 -1.4970596 -1.4970596 -0.0554986 -0.0554986 0.0417552 0.0417552 0.2154363 0.2154363 0.2313386 0.2313386 0.4323527 0.4323527 0.4663128 0.4663128 0.4726819 0.4726819 0.5008421 0.5008421 0.5847143 0.5847143 0.6624363 0.6624363 0.7566248 0.7566248 0.8044580 0.8044580 0.8390178 0.8390178 0.9926932 0.9926932 1.0071641 1.0071641 1.0533828 1.0533828 1.0936820 1.0936820 1.4005016 1.4005016 1.4193212 1.4193212 1.5090060 1.5090060 1.5713357 1.5713357 1.7017125 1.7017125 1.7417661 1.7417661 1.9581298 1.9581298 1.9990366 1.9990366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41554 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045543 -6.5045543 -6.5045149 -6.5045149 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117868 -1.5117868 -1.5104727 -1.5104727 -1.5080833 -1.5080833 -1.5050191 -1.5050191 -1.5044122 -1.5044122 -1.5022333 -1.5022333 -1.5010354 -1.5010354 -1.4992261 -1.4992261 -1.4985104 -1.4985104 -1.4970596 -1.4970596 -0.0555226 -0.0555226 0.0417591 0.0417591 0.2154928 0.2154928 0.2314181 0.2314181 0.4323280 0.4323280 0.4663138 0.4663138 0.4725775 0.4725775 0.5008349 0.5008349 0.5845498 0.5845498 0.6624664 0.6624664 0.7563731 0.7563731 0.8045361 0.8045361 0.8392481 0.8392481 0.9927486 0.9927486 1.0073724 1.0073724 1.0532810 1.0532810 1.0940719 1.0940719 1.3999250 1.3999250 1.4187792 1.4187792 1.5097125 1.5097125 1.5718359 1.5718359 1.7009166 1.7009166 1.7409520 1.7409520 1.9589853 1.9589853 1.9997335 1.9997335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41441 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045544 -6.5045544 -6.5045148 -6.5045148 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117866 -1.5117866 -1.5104732 -1.5104732 -1.5080830 -1.5080830 -1.5050184 -1.5050184 -1.5044121 -1.5044121 -1.5022333 -1.5022333 -1.5010357 -1.5010357 -1.4992260 -1.4992260 -1.4985108 -1.4985108 -1.4970597 -1.4970597 -0.0555469 -0.0555469 0.0417631 0.0417631 0.2155502 0.2155502 0.2314985 0.2314985 0.4323030 0.4323030 0.4663148 0.4663148 0.4724717 0.4724717 0.5008276 0.5008276 0.5843839 0.5843839 0.6624965 0.6624965 0.7561195 0.7561195 0.8046164 0.8046164 0.8394786 0.8394786 0.9928058 0.9928058 1.0075815 1.0075815 1.0531829 1.0531829 1.0944630 1.0944630 1.3993480 1.3993480 1.4182347 1.4182347 1.5104201 1.5104201 1.5723381 1.5723381 1.7001147 1.7001147 1.7401349 1.7401349 1.9598438 1.9598438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41329 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045545 -6.5045545 -6.5045146 -6.5045146 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117864 -1.5117864 -1.5104737 -1.5104737 -1.5080828 -1.5080828 -1.5050177 -1.5050177 -1.5044120 -1.5044120 -1.5022333 -1.5022333 -1.5010360 -1.5010360 -1.4992259 -1.4992259 -1.4985111 -1.4985111 -1.4970597 -1.4970597 -0.0555714 -0.0555714 0.0417672 0.0417672 0.2156085 0.2156085 0.2315798 0.2315798 0.4322777 0.4322777 0.4663156 0.4663156 0.4723643 0.4723643 0.5008202 0.5008202 0.5842166 0.5842166 0.6625267 0.6625267 0.7558638 0.7558638 0.8046988 0.8046988 0.8397092 0.8397092 0.9928645 0.9928645 1.0077911 1.0077911 1.0530887 1.0530887 1.0948555 1.0948555 1.3987707 1.3987707 1.4176877 1.4176877 1.5111288 1.5111288 1.5728422 1.5728422 1.6993071 1.6993071 1.7393149 1.7393149 1.9607051 1.9607051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41216 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045546 -6.5045546 -6.5045145 -6.5045145 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117862 -1.5117862 -1.5104742 -1.5104742 -1.5080825 -1.5080825 -1.5050170 -1.5050170 -1.5044119 -1.5044119 -1.5022333 -1.5022333 -1.5010362 -1.5010362 -1.4992258 -1.4992258 -1.4985115 -1.4985115 -1.4970597 -1.4970597 -0.0555963 -0.0555963 0.0417712 0.0417712 0.2156676 0.2156676 0.2316619 0.2316619 0.4322522 0.4322522 0.4663164 0.4663164 0.4722555 0.4722555 0.5008127 0.5008127 0.5840481 0.5840481 0.6625570 0.6625570 0.7556063 0.7556063 0.8047832 0.8047832 0.8399399 0.8399399 0.9929250 0.9929250 1.0080012 1.0080012 1.0529983 1.0529983 1.0952492 1.0952492 1.3981932 1.3981932 1.4171383 1.4171383 1.5118387 1.5118387 1.5733482 1.5733482 1.6984937 1.6984937 1.7384923 1.7384923 1.9615692 1.9615692 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.41104 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045547 -6.5045547 -6.5045144 -6.5045144 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117859 -1.5117859 -1.5104747 -1.5104747 -1.5080823 -1.5080823 -1.5050162 -1.5050162 -1.5044118 -1.5044118 -1.5022332 -1.5022332 -1.5010365 -1.5010365 -1.4992258 -1.4992258 -1.4985119 -1.4985119 -1.4970597 -1.4970597 -0.0556214 -0.0556214 0.0417753 0.0417753 0.2157276 0.2157276 0.2317450 0.2317450 0.4322264 0.4322264 0.4663171 0.4663171 0.4721452 0.4721452 0.5008052 0.5008052 0.5838782 0.5838782 0.6625873 0.6625873 0.7553470 0.7553470 0.8048697 0.8048697 0.8401706 0.8401706 0.9929872 0.9929872 1.0082119 1.0082119 1.0529119 1.0529119 1.0956442 1.0956442 1.3976155 1.3976155 1.4165864 1.4165864 1.5125496 1.5125496 1.5738559 1.5738559 1.6976749 1.6976749 1.7376673 1.7376673 1.9624358 1.9624358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40991 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142404 -6.5142404 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045549 -6.5045549 -6.5045143 -6.5045143 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117857 -1.5117857 -1.5104752 -1.5104752 -1.5080820 -1.5080820 -1.5050155 -1.5050155 -1.5044117 -1.5044117 -1.5022332 -1.5022332 -1.5010368 -1.5010368 -1.4992257 -1.4992257 -1.4985122 -1.4985122 -1.4970598 -1.4970598 -0.0556467 -0.0556467 0.0417794 0.0417794 0.2157884 0.2157884 0.2318289 0.2318289 0.4322004 0.4322004 0.4663176 0.4663176 0.4720334 0.4720334 0.5007977 0.5007977 0.5837071 0.5837071 0.6626177 0.6626177 0.7550858 0.7550858 0.8049582 0.8049582 0.8404014 0.8404014 0.9930510 0.9930510 1.0084230 1.0084230 1.0528295 1.0528295 1.0960405 1.0960405 1.3970377 1.3970377 1.4160323 1.4160323 1.5132615 1.5132615 1.5743651 1.5743651 1.6968505 1.6968505 1.7368398 1.7368398 1.9633047 1.9633047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 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 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40878 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119820 -6.5119820 -6.5116796 -6.5116796 -6.5045550 -6.5045550 -6.5045141 -6.5045141 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117854 -1.5117854 -1.5104757 -1.5104757 -1.5080817 -1.5080817 -1.5050148 -1.5050148 -1.5044116 -1.5044116 -1.5022332 -1.5022332 -1.5010371 -1.5010371 -1.4992256 -1.4992256 -1.4985126 -1.4985126 -1.4970598 -1.4970598 -0.0556724 -0.0556724 0.0417835 0.0417835 0.2158501 0.2158501 0.2319137 0.2319137 0.4321741 0.4321741 0.4663181 0.4663181 0.4719202 0.4719202 0.5007900 0.5007900 0.5835348 0.5835348 0.6626482 0.6626482 0.7548228 0.7548228 0.8050487 0.8050487 0.8406322 0.8406322 0.9931165 0.9931165 1.0086344 1.0086344 1.0527512 1.0527512 1.0964380 1.0964380 1.3964598 1.3964598 1.4154758 1.4154758 1.5139744 1.5139744 1.5748758 1.5748758 1.6960208 1.6960208 1.7360102 1.7360102 1.9641757 1.9641757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40766 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045551 -6.5045551 -6.5045140 -6.5045140 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117852 -1.5117852 -1.5104762 -1.5104762 -1.5080815 -1.5080815 -1.5050140 -1.5050140 -1.5044115 -1.5044115 -1.5022331 -1.5022331 -1.5010373 -1.5010373 -1.4992255 -1.4992255 -1.4985130 -1.4985130 -1.4970598 -1.4970598 -0.0556983 -0.0556983 0.0417876 0.0417876 0.2159127 0.2159127 0.2319994 0.2319994 0.4321475 0.4321475 0.4663185 0.4663185 0.4718054 0.4718054 0.5007823 0.5007823 0.5833612 0.5833612 0.6626787 0.6626787 0.7545582 0.7545582 0.8051411 0.8051411 0.8408628 0.8408628 0.9931836 0.9931836 1.0088462 1.0088462 1.0526770 1.0526770 1.0968368 1.0968368 1.3958818 1.3958818 1.4149171 1.4149171 1.5146883 1.5146883 1.5753879 1.5753879 1.6951859 1.6951859 1.7351785 1.7351785 1.9650486 1.9650486 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 12133.145 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40653 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045552 -6.5045552 -6.5045139 -6.5045139 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117849 -1.5117849 -1.5104768 -1.5104768 -1.5080812 -1.5080812 -1.5050133 -1.5050133 -1.5044115 -1.5044115 -1.5022331 -1.5022331 -1.5010376 -1.5010376 -1.4992254 -1.4992254 -1.4985134 -1.4985134 -1.4970598 -1.4970598 -0.0557245 -0.0557245 0.0417918 0.0417918 0.2159761 0.2159761 0.2320860 0.2320860 0.4321207 0.4321207 0.4663188 0.4663188 0.4716892 0.4716892 0.5007746 0.5007746 0.5831865 0.5831865 0.6627092 0.6627092 0.7542918 0.7542918 0.8052356 0.8052356 0.8410934 0.8410934 0.9932524 0.9932524 1.0090582 1.0090582 1.0526070 1.0526070 1.0972369 1.0972369 1.3953038 1.3953038 1.4143562 1.4143562 1.5154032 1.5154032 1.5759012 1.5759012 1.6943458 1.6943458 1.7343448 1.7343448 1.9659233 1.9659233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40541 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045554 -6.5045554 -6.5045138 -6.5045138 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117847 -1.5117847 -1.5104773 -1.5104773 -1.5080809 -1.5080809 -1.5050125 -1.5050125 -1.5044114 -1.5044114 -1.5022331 -1.5022331 -1.5010379 -1.5010379 -1.4992253 -1.4992253 -1.4985138 -1.4985138 -1.4970598 -1.4970598 -0.0557509 -0.0557509 0.0417960 0.0417960 0.2160403 0.2160403 0.2321734 0.2321734 0.4320936 0.4320936 0.4663189 0.4663189 0.4715716 0.4715716 0.5007668 0.5007668 0.5830106 0.5830106 0.6627398 0.6627398 0.7540238 0.7540238 0.8053320 0.8053320 0.8413238 0.8413238 0.9933228 0.9933228 1.0092704 1.0092704 1.0525412 1.0525412 1.0976382 1.0976382 1.3947259 1.3947259 1.4137932 1.4137932 1.5161189 1.5161189 1.5764156 1.5764156 1.6935008 1.6935008 1.7335095 1.7335095 1.9667995 1.9667995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40428 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045555 -6.5045555 -6.5045136 -6.5045136 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117844 -1.5117844 -1.5104778 -1.5104778 -1.5080806 -1.5080806 -1.5050118 -1.5050118 -1.5044113 -1.5044113 -1.5022330 -1.5022330 -1.5010382 -1.5010382 -1.4992252 -1.4992252 -1.4985142 -1.4985142 -1.4970598 -1.4970598 -0.0557776 -0.0557776 0.0418002 0.0418002 0.2161055 0.2161055 0.2322616 0.2322616 0.4320663 0.4320663 0.4663190 0.4663190 0.4714524 0.4714524 0.5007590 0.5007590 0.5828336 0.5828336 0.6627704 0.6627704 0.7537543 0.7537543 0.8054303 0.8054303 0.8415541 0.8415541 0.9933949 0.9933949 1.0094828 1.0094828 1.0524798 1.0524798 1.0980408 1.0980408 1.3941479 1.3941479 1.4132280 1.4132280 1.5168356 1.5168356 1.5769311 1.5769311 1.6926508 1.6926508 1.7326725 1.7326725 1.9676771 1.9676771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40315 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045556 -6.5045556 -6.5045135 -6.5045135 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117842 -1.5117842 -1.5104784 -1.5104784 -1.5080803 -1.5080803 -1.5050110 -1.5050110 -1.5044112 -1.5044112 -1.5022330 -1.5022330 -1.5010385 -1.5010385 -1.4992251 -1.4992251 -1.4985146 -1.4985146 -1.4970598 -1.4970598 -0.0558046 -0.0558046 0.0418044 0.0418044 0.2161715 0.2161715 0.2323507 0.2323507 0.4320387 0.4320387 0.4663189 0.4663189 0.4713318 0.4713318 0.5007510 0.5007510 0.5826555 0.5826555 0.6628010 0.6628010 0.7534832 0.7534832 0.8055304 0.8055304 0.8417841 0.8417841 0.9934686 0.9934686 1.0096952 1.0096952 1.0524228 1.0524228 1.0984446 1.0984446 1.3935701 1.3935701 1.4126608 1.4126608 1.5175531 1.5175531 1.5774474 1.5774474 1.6917960 1.6917960 1.7318340 1.7318340 1.9685558 1.9685558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40203 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045558 -6.5045558 -6.5045134 -6.5045134 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117839 -1.5117839 -1.5104789 -1.5104789 -1.5080800 -1.5080800 -1.5050102 -1.5050102 -1.5044110 -1.5044110 -1.5022329 -1.5022329 -1.5010388 -1.5010388 -1.4992250 -1.4992250 -1.4985150 -1.4985150 -1.4970598 -1.4970598 -0.0558318 -0.0558318 0.0418087 0.0418087 0.2162384 0.2162384 0.2324407 0.2324407 0.4320109 0.4320109 0.4663187 0.4663187 0.4712097 0.4712097 0.5007431 0.5007431 0.5824764 0.5824764 0.6628316 0.6628316 0.7532106 0.7532106 0.8056325 0.8056325 0.8420139 0.8420139 0.9935439 0.9935439 1.0099076 1.0099076 1.0523703 1.0523703 1.0988497 1.0988497 1.3929924 1.3929924 1.4120917 1.4120917 1.5182714 1.5182714 1.5779644 1.5779644 1.6909365 1.6909365 1.7309943 1.7309943 1.9694355 1.9694355 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.40090 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045559 -6.5045559 -6.5045132 -6.5045132 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117836 -1.5117836 -1.5104795 -1.5104795 -1.5080797 -1.5080797 -1.5050094 -1.5050094 -1.5044109 -1.5044109 -1.5022329 -1.5022329 -1.5010391 -1.5010391 -1.4992249 -1.4992249 -1.4985154 -1.4985154 -1.4970598 -1.4970598 -0.0558593 -0.0558593 0.0418129 0.0418129 0.2163061 0.2163061 0.2325315 0.2325315 0.4319829 0.4319829 0.4663183 0.4663183 0.4710862 0.4710862 0.5007351 0.5007351 0.5822962 0.5822962 0.6628622 0.6628622 0.7529366 0.7529366 0.8057364 0.8057364 0.8422433 0.8422433 0.9936209 0.9936209 1.0101200 1.0101200 1.0523223 1.0523223 1.0992560 1.0992560 1.3924149 1.3924149 1.4115205 1.4115205 1.5189906 1.5189906 1.5784821 1.5784821 1.6900724 1.6900724 1.7301533 1.7301533 1.9703159 1.9703159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39977 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045560 -6.5045560 -6.5045131 -6.5045131 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117833 -1.5117833 -1.5104801 -1.5104801 -1.5080794 -1.5080794 -1.5050086 -1.5050086 -1.5044108 -1.5044108 -1.5022329 -1.5022329 -1.5010394 -1.5010394 -1.4992248 -1.4992248 -1.4985158 -1.4985158 -1.4970598 -1.4970598 -0.0558870 -0.0558870 0.0418172 0.0418172 0.2163747 0.2163747 0.2326231 0.2326231 0.4319546 0.4319546 0.4663178 0.4663178 0.4709611 0.4709611 0.5007270 0.5007270 0.5821149 0.5821149 0.6628928 0.6628928 0.7526611 0.7526611 0.8058421 0.8058421 0.8424725 0.8424725 0.9936994 0.9936994 1.0103322 1.0103322 1.0522789 1.0522789 1.0996636 1.0996636 1.3918375 1.3918375 1.4109474 1.4109474 1.5197105 1.5197105 1.5790003 1.5790003 1.6892038 1.6892038 1.7293114 1.7293114 1.9711968 1.9711968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39865 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045561 -6.5045561 -6.5045130 -6.5045130 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117831 -1.5117831 -1.5104806 -1.5104806 -1.5080791 -1.5080791 -1.5050078 -1.5050078 -1.5044107 -1.5044107 -1.5022328 -1.5022328 -1.5010397 -1.5010397 -1.4992247 -1.4992247 -1.4985162 -1.4985162 -1.4970598 -1.4970598 -0.0559150 -0.0559150 0.0418215 0.0418215 0.2164443 0.2164443 0.2327156 0.2327156 0.4319261 0.4319261 0.4663171 0.4663171 0.4708347 0.4708347 0.5007189 0.5007189 0.5819327 0.5819327 0.6629234 0.6629234 0.7523843 0.7523843 0.8059496 0.8059496 0.8427013 0.8427013 0.9937796 0.9937796 1.0105443 1.0105443 1.0522402 1.0522402 1.1000724 1.1000724 1.3912603 1.3912603 1.4103725 1.4103725 1.5204312 1.5204312 1.5795189 1.5795189 1.6883308 1.6883308 1.7284685 1.7284685 1.9720781 1.9720781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39752 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045563 -6.5045563 -6.5045128 -6.5045128 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117828 -1.5117828 -1.5104812 -1.5104812 -1.5080788 -1.5080788 -1.5050070 -1.5050070 -1.5044106 -1.5044106 -1.5022328 -1.5022328 -1.5010400 -1.5010400 -1.4992246 -1.4992246 -1.4985166 -1.4985166 -1.4970598 -1.4970598 -0.0559432 -0.0559432 0.0418258 0.0418258 0.2165146 0.2165146 0.2328088 0.2328088 0.4318974 0.4318974 0.4663162 0.4663162 0.4707067 0.4707067 0.5007107 0.5007107 0.5817495 0.5817495 0.6629540 0.6629540 0.7521062 0.7521062 0.8060588 0.8060588 0.8429297 0.8429297 0.9938613 0.9938613 1.0107561 1.0107561 1.0522063 1.0522063 1.1004825 1.1004825 1.3906834 1.3906834 1.4097958 1.4097958 1.5211526 1.5211526 1.5800378 1.5800378 1.6874536 1.6874536 1.7276249 1.7276249 1.9729594 1.9729594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39640 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045564 -6.5045564 -6.5045127 -6.5045127 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117825 -1.5117825 -1.5104818 -1.5104818 -1.5080785 -1.5080785 -1.5050062 -1.5050062 -1.5044105 -1.5044105 -1.5022327 -1.5022327 -1.5010403 -1.5010403 -1.4992245 -1.4992245 -1.4985170 -1.4985170 -1.4970597 -1.4970597 -0.0559717 -0.0559717 0.0418301 0.0418301 0.2165859 0.2165859 0.2329029 0.2329029 0.4318684 0.4318684 0.4663152 0.4663152 0.4705773 0.4705773 0.5007025 0.5007025 0.5815654 0.5815654 0.6629845 0.6629845 0.7518267 0.7518267 0.8061698 0.8061698 0.8431577 0.8431577 0.9939446 0.9939446 1.0109676 1.0109676 1.0521772 1.0521772 1.1008938 1.1008938 1.3901068 1.3901068 1.4092172 1.4092172 1.5218747 1.5218747 1.5805568 1.5805568 1.6865721 1.6865721 1.7267807 1.7267807 1.9738405 1.9738405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39527 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141969 -6.5141969 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045565 -6.5045565 -6.5045125 -6.5045125 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117822 -1.5117822 -1.5104824 -1.5104824 -1.5080782 -1.5080782 -1.5050053 -1.5050053 -1.5044104 -1.5044104 -1.5022327 -1.5022327 -1.5010406 -1.5010406 -1.4992244 -1.4992244 -1.4985174 -1.4985174 -1.4970597 -1.4970597 -0.0560004 -0.0560004 0.0418345 0.0418345 0.2166580 0.2166580 0.2329978 0.2329978 0.4318392 0.4318392 0.4663140 0.4663140 0.4704465 0.4704465 0.5006943 0.5006943 0.5813804 0.5813804 0.6630150 0.6630150 0.7515461 0.7515461 0.8062826 0.8062826 0.8433852 0.8433852 0.9940296 0.9940296 1.0111788 1.0111788 1.0521530 1.0521530 1.1013063 1.1013063 1.3895304 1.3895304 1.4086370 1.4086370 1.5225975 1.5225975 1.5810759 1.5810759 1.6856865 1.6856865 1.7259361 1.7259361 1.9747213 1.9747213 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39414 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045567 -6.5045567 -6.5045124 -6.5045124 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117819 -1.5117819 -1.5104830 -1.5104830 -1.5080779 -1.5080779 -1.5050045 -1.5050045 -1.5044103 -1.5044103 -1.5022326 -1.5022326 -1.5010409 -1.5010409 -1.4992243 -1.4992243 -1.4985178 -1.4985178 -1.4970597 -1.4970597 -0.0560294 -0.0560294 0.0418388 0.0418388 0.2167311 0.2167311 0.2330935 0.2330935 0.4318097 0.4318097 0.4663125 0.4663125 0.4703143 0.4703143 0.5006860 0.5006860 0.5811944 0.5811944 0.6630455 0.6630455 0.7512642 0.7512642 0.8063970 0.8063970 0.8436123 0.8436123 0.9941160 0.9941160 1.0113895 1.0113895 1.0521337 1.0521337 1.1017200 1.1017200 1.3889544 1.3889544 1.4080550 1.4080550 1.5233209 1.5233209 1.5815948 1.5815948 1.6847969 1.6847969 1.7250912 1.7250912 1.9756015 1.9756015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39302 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045568 -6.5045568 -6.5045123 -6.5045123 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117816 -1.5117816 -1.5104836 -1.5104836 -1.5080775 -1.5080775 -1.5050036 -1.5050036 -1.5044101 -1.5044101 -1.5022326 -1.5022326 -1.5010412 -1.5010412 -1.4992241 -1.4992241 -1.4985183 -1.4985183 -1.4970597 -1.4970597 -0.0560586 -0.0560586 0.0418432 0.0418432 0.2168050 0.2168050 0.2331900 0.2331900 0.4317801 0.4317801 0.4663109 0.4663109 0.4701806 0.4701806 0.5006776 0.5006776 0.5810076 0.5810076 0.6630759 0.6630759 0.7509812 0.7509812 0.8065130 0.8065130 0.8438388 0.8438388 0.9942040 0.9942040 1.0115996 1.0115996 1.0521195 1.0521195 1.1021350 1.1021350 1.3883787 1.3883787 1.4074714 1.4074714 1.5240450 1.5240450 1.5821135 1.5821135 1.6839033 1.6839033 1.7242462 1.7242462 1.9764808 1.9764808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39189 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045569 -6.5045569 -6.5045121 -6.5045121 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117813 -1.5117813 -1.5104842 -1.5104842 -1.5080772 -1.5080772 -1.5050028 -1.5050028 -1.5044100 -1.5044100 -1.5022325 -1.5022325 -1.5010415 -1.5010415 -1.4992240 -1.4992240 -1.4985187 -1.4985187 -1.4970596 -1.4970596 -0.0560881 -0.0560881 0.0418475 0.0418475 0.2168798 0.2168798 0.2332873 0.2332873 0.4317502 0.4317502 0.4663090 0.4663090 0.4700455 0.4700455 0.5006692 0.5006692 0.5808200 0.5808200 0.6631062 0.6631062 0.7506970 0.7506970 0.8066308 0.8066308 0.8440648 0.8440648 0.9942936 0.9942936 1.0118093 1.0118093 1.0521105 1.0521105 1.1025512 1.1025512 1.3878034 1.3878034 1.4068862 1.4068862 1.5247697 1.5247697 1.5826318 1.5826318 1.6830060 1.6830060 1.7234012 1.7234012 1.9773589 1.9773589 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.39077 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045571 -6.5045571 -6.5045120 -6.5045120 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117810 -1.5117810 -1.5104848 -1.5104848 -1.5080769 -1.5080769 -1.5050019 -1.5050019 -1.5044099 -1.5044099 -1.5022325 -1.5022325 -1.5010418 -1.5010418 -1.4992239 -1.4992239 -1.4985191 -1.4985191 -1.4970596 -1.4970596 -0.0561178 -0.0561178 0.0418519 0.0418519 0.2169555 0.2169555 0.2333853 0.2333853 0.4317201 0.4317201 0.4663069 0.4663069 0.4699090 0.4699090 0.5006608 0.5006608 0.5806316 0.5806316 0.6631365 0.6631365 0.7504118 0.7504118 0.8067501 0.8067501 0.8442903 0.8442903 0.9943847 0.9943847 1.0120182 1.0120182 1.0521066 1.0521066 1.1029687 1.1029687 1.3872284 1.3872284 1.4062994 1.4062994 1.5254949 1.5254949 1.5831495 1.5831495 1.6821049 1.6821049 1.7225563 1.7225563 1.9782357 1.9782357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38964 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045572 -6.5045572 -6.5045119 -6.5045119 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117807 -1.5117807 -1.5104854 -1.5104854 -1.5080765 -1.5080765 -1.5050010 -1.5050010 -1.5044098 -1.5044098 -1.5022324 -1.5022324 -1.5010421 -1.5010421 -1.4992238 -1.4992238 -1.4985196 -1.4985196 -1.4970596 -1.4970596 -0.0561477 -0.0561477 0.0418563 0.0418563 0.2170321 0.2170321 0.2334842 0.2334842 0.4316898 0.4316898 0.4663045 0.4663045 0.4697712 0.4697712 0.5006523 0.5006523 0.5804423 0.5804423 0.6631668 0.6631668 0.7501255 0.7501255 0.8068710 0.8068710 0.8445151 0.8445151 0.9944773 0.9944773 1.0122265 1.0122265 1.0521080 1.0521080 1.1033873 1.1033873 1.3866539 1.3866539 1.4057111 1.4057111 1.5262208 1.5262208 1.5836666 1.5836666 1.6812003 1.6812003 1.7217118 1.7217118 1.9791108 1.9791108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38851 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045573 -6.5045573 -6.5045117 -6.5045117 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117804 -1.5117804 -1.5104860 -1.5104860 -1.5080762 -1.5080762 -1.5050002 -1.5050002 -1.5044096 -1.5044096 -1.5022324 -1.5022324 -1.5010425 -1.5010425 -1.4992237 -1.4992237 -1.4985200 -1.4985200 -1.4970595 -1.4970595 -0.0561779 -0.0561779 0.0418607 0.0418607 0.2171096 0.2171096 0.2335838 0.2335838 0.4316593 0.4316593 0.4663017 0.4663017 0.4696319 0.4696319 0.5006438 0.5006438 0.5802523 0.5802523 0.6631969 0.6631969 0.7498383 0.7498383 0.8069935 0.8069935 0.8447394 0.8447394 0.9945714 0.9945714 1.0124340 1.0124340 1.0521148 1.0521148 1.1038072 1.1038072 1.3860798 1.3860798 1.4051212 1.4051212 1.5269471 1.5269471 1.5841830 1.5841830 1.6802920 1.6802920 1.7208677 1.7208677 1.9799839 1.9799839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38739 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045575 -6.5045575 -6.5045116 -6.5045116 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117800 -1.5117800 -1.5104866 -1.5104866 -1.5080758 -1.5080758 -1.5049993 -1.5049993 -1.5044095 -1.5044095 -1.5022323 -1.5022323 -1.5010428 -1.5010428 -1.4992236 -1.4992236 -1.4985204 -1.4985204 -1.4970595 -1.4970595 -0.0562083 -0.0562083 0.0418651 0.0418651 0.2171880 0.2171880 0.2336842 0.2336842 0.4316286 0.4316286 0.4662987 0.4662987 0.4694914 0.4694914 0.5006352 0.5006352 0.5800616 0.5800616 0.6632270 0.6632270 0.7495500 0.7495500 0.8071175 0.8071175 0.8449629 0.8449629 0.9946670 0.9946670 1.0126407 1.0126407 1.0521269 1.0521269 1.1042282 1.1042282 1.3855061 1.3855061 1.4045300 1.4045300 1.5276739 1.5276739 1.5846983 1.5846983 1.6793804 1.6793804 1.7200243 1.7200243 1.9808547 1.9808547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38626 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045576 -6.5045576 -6.5045114 -6.5045114 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117797 -1.5117797 -1.5104873 -1.5104873 -1.5080755 -1.5080755 -1.5049984 -1.5049984 -1.5044094 -1.5044094 -1.5022322 -1.5022322 -1.5010431 -1.5010431 -1.4992235 -1.4992235 -1.4985209 -1.4985209 -1.4970594 -1.4970594 -0.0562389 -0.0562389 0.0418695 0.0418695 0.2172673 0.2172673 0.2337853 0.2337853 0.4315976 0.4315976 0.4662953 0.4662953 0.4693495 0.4693495 0.5006266 0.5006266 0.5798702 0.5798702 0.6632570 0.6632570 0.7492609 0.7492609 0.8072430 0.8072430 0.8451859 0.8451859 0.9947641 0.9947641 1.0128465 1.0128465 1.0521446 1.0521446 1.1046505 1.1046505 1.3849329 1.3849329 1.4039373 1.4039373 1.5284012 1.5284012 1.5852126 1.5852126 1.6784653 1.6784653 1.7191817 1.7191817 1.9817230 1.9817230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38514 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045577 -6.5045577 -6.5045113 -6.5045113 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117794 -1.5117794 -1.5104879 -1.5104879 -1.5080751 -1.5080751 -1.5049975 -1.5049975 -1.5044092 -1.5044092 -1.5022322 -1.5022322 -1.5010434 -1.5010434 -1.4992234 -1.4992234 -1.4985213 -1.4985213 -1.4970594 -1.4970594 -0.0562698 -0.0562698 0.0418739 0.0418739 0.2173475 0.2173475 0.2338872 0.2338872 0.4315665 0.4315665 0.4662914 0.4662914 0.4692064 0.4692064 0.5006179 0.5006179 0.5796781 0.5796781 0.6632869 0.6632869 0.7489708 0.7489708 0.8073700 0.8073700 0.8454081 0.8454081 0.9948626 0.9948626 1.0130514 1.0130514 1.0521678 1.0521678 1.1050740 1.1050740 1.3843602 1.3843602 1.4033432 1.4033432 1.5291290 1.5291290 1.5857257 1.5857257 1.6775471 1.6775471 1.7183400 1.7183400 1.9825883 1.9825883 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38401 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045579 -6.5045579 -6.5045111 -6.5045111 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117791 -1.5117791 -1.5104885 -1.5104885 -1.5080748 -1.5080748 -1.5049966 -1.5049966 -1.5044091 -1.5044091 -1.5022321 -1.5022321 -1.5010437 -1.5010437 -1.4992233 -1.4992233 -1.4985218 -1.4985218 -1.4970594 -1.4970594 -0.0563009 -0.0563009 0.0418783 0.0418783 0.2174285 0.2174285 0.2339898 0.2339898 0.4315351 0.4315351 0.4662871 0.4662871 0.4690621 0.4690621 0.5006092 0.5006092 0.5794853 0.5794853 0.6633167 0.6633167 0.7486799 0.7486799 0.8074984 0.8074984 0.8456296 0.8456296 0.9949626 0.9949626 1.0132552 1.0132552 1.0521966 1.0521966 1.1054987 1.1054987 1.3837880 1.3837880 1.4027478 1.4027478 1.5298571 1.5298571 1.5862373 1.5862373 1.6766256 1.6766256 1.7174995 1.7174995 1.9834504 1.9834504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38288 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045580 -6.5045580 -6.5045110 -6.5045110 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117787 -1.5117787 -1.5104892 -1.5104892 -1.5080744 -1.5080744 -1.5049957 -1.5049957 -1.5044089 -1.5044089 -1.5022321 -1.5022321 -1.5010441 -1.5010441 -1.4992231 -1.4992231 -1.4985222 -1.4985222 -1.4970593 -1.4970593 -0.0563322 -0.0563322 0.0418827 0.0418827 0.2175105 0.2175105 0.2340932 0.2340932 0.4315036 0.4315036 0.4662823 0.4662823 0.4689166 0.4689166 0.5006005 0.5006005 0.5792919 0.5792919 0.6633464 0.6633464 0.7483881 0.7483881 0.8076283 0.8076283 0.8458503 0.8458503 0.9950640 0.9950640 1.0134580 1.0134580 1.0522312 1.0522312 1.1059246 1.1059246 1.3832163 1.3832163 1.4021511 1.4021511 1.5305857 1.5305857 1.5867475 1.5867475 1.6757011 1.6757011 1.7166602 1.7166602 1.9843089 1.9843089 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.551 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38176 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141968 -6.5141968 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045581 -6.5045581 -6.5045109 -6.5045109 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564197 -3.2564197 -1.5117784 -1.5117784 -1.5104898 -1.5104898 -1.5080740 -1.5080740 -1.5049947 -1.5049947 -1.5044088 -1.5044088 -1.5022320 -1.5022320 -1.5010444 -1.5010444 -1.4992230 -1.4992230 -1.4985227 -1.4985227 -1.4970592 -1.4970592 -0.0563637 -0.0563637 0.0418872 0.0418872 0.2175934 0.2175934 0.2341974 0.2341974 0.4314718 0.4314718 0.4662769 0.4662769 0.4687700 0.4687700 0.5005918 0.5005918 0.5790979 0.5790979 0.6633760 0.6633760 0.7480956 0.7480956 0.8077595 0.8077595 0.8460703 0.8460703 0.9951668 0.9951668 1.0136597 1.0136597 1.0522715 1.0522715 1.1063517 1.1063517 1.3826451 1.3826451 1.4015532 1.4015532 1.5313146 1.5313146 1.5872559 1.5872559 1.6747735 1.6747735 1.7158225 1.7158225 1.9851635 1.9851635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.38063 0.50000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142405 -6.5142405 -6.5141967 -6.5141967 -6.5119819 -6.5119819 -6.5116796 -6.5116796 -6.5045583 -6.5045583 -6.5045107 -6.5045107 -5.7618523 -5.7618523 -3.3049202 -3.3049202 -3.2771158 -3.2771158 -3.2564196 -3.2564196 -1.5117781 -1.5117781 -1.5104905 -1.5104905 -1.5080737 -1.5080737 -1.5049938 -1.5049938 -1.5044087 -1.5044087 -1.5022319 -1.5022319 -1.5010447 -1.5010447 -1.4992229 -1.4992229 -1.4985231 -1.4985231 -1.4970592 -1.4970592 -0.0563955 -0.0563955 0.0418916 0.0418916 0.2176772 0.2176772 0.2343022 0.2343022 0.4314399 0.4314399 0.4662708 0.4662708 0.4686224 0.4686224 0.5005830 0.5005830 0.5789033 0.5789033 0.6634055 0.6634055 0.7478023 0.7478023 0.8078922 0.8078922 0.8462895 0.8462895 0.9952710 0.9952710 1.0138601 1.0138601 1.0523177 1.0523177 1.1067801 1.1067801 1.3820745 1.3820745 1.4009540 1.4009540 1.5320439 1.5320439 1.5877624 1.5877624 1.6738431 1.6738431 1.7149863 1.7149863 1.9860137 1.9860137 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 88 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)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37950 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116738 -6.5116738 -6.5045548 -6.5045548 -6.5045035 -6.5045035 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117673 -1.5117673 -1.5104210 -1.5104210 -1.5080641 -1.5080641 -1.5049693 -1.5049693 -1.5044074 -1.5044074 -1.5022302 -1.5022302 -1.5010272 -1.5010272 -1.4991732 -1.4991732 -1.4984994 -1.4984994 -1.4969917 -1.4969917 -0.0564273 -0.0564273 0.0418960 0.0418960 0.2177621 0.2177621 0.2344085 0.2344085 0.4314080 0.4314080 0.4662642 0.4662642 0.4684757 0.4684757 0.5005778 0.5005778 0.5787089 0.5787089 0.6634408 0.6634408 0.7475121 0.7475121 0.8080262 0.8080262 0.8465118 0.8465118 0.9953768 0.9953768 1.0140629 1.0140629 1.0523702 1.0523702 1.1072103 1.1072103 1.3815106 1.3815106 1.4003545 1.4003545 1.5327855 1.5327855 1.5883054 1.5883054 1.6729381 1.6729381 1.7141877 1.7141877 1.9868666 1.9868666 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37838 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045549 -6.5045549 -6.5045034 -6.5045034 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117670 -1.5117670 -1.5104218 -1.5104218 -1.5080638 -1.5080638 -1.5049684 -1.5049684 -1.5044072 -1.5044072 -1.5022302 -1.5022302 -1.5010276 -1.5010276 -1.4991733 -1.4991733 -1.4984999 -1.4984999 -1.4969917 -1.4969917 -0.0564595 -0.0564595 0.0419004 0.0419004 0.2178477 0.2178477 0.2345148 0.2345148 0.4313756 0.4313756 0.4662564 0.4662564 0.4683264 0.4683264 0.5005689 0.5005689 0.5785132 0.5785132 0.6634700 0.6634700 0.7472174 0.7472174 0.8081616 0.8081616 0.8467293 0.8467293 0.9954838 0.9954838 1.0142608 1.0142608 1.0524282 1.0524282 1.1076410 1.1076410 1.3809411 1.3809411 1.3997529 1.3997529 1.5335154 1.5335154 1.5888078 1.5888078 1.6720020 1.6720020 1.7133552 1.7133552 1.9877072 1.9877072 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 88 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)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37725 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045551 -6.5045551 -6.5045032 -6.5045032 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117667 -1.5117667 -1.5104226 -1.5104226 -1.5080635 -1.5080635 -1.5049675 -1.5049675 -1.5044071 -1.5044071 -1.5022301 -1.5022301 -1.5010280 -1.5010280 -1.4991733 -1.4991733 -1.4985003 -1.4985003 -1.4969916 -1.4969916 -0.0564919 -0.0564919 0.0419049 0.0419049 0.2179342 0.2179342 0.2346218 0.2346218 0.4313431 0.4313431 0.4662474 0.4662474 0.4681767 0.4681767 0.5005600 0.5005600 0.5783170 0.5783170 0.6634991 0.6634991 0.7469221 0.7469221 0.8082982 0.8082982 0.8469460 0.8469460 0.9955921 0.9955921 1.0144575 1.0144575 1.0524923 1.0524923 1.1080729 1.1080729 1.3803722 1.3803722 1.3991502 1.3991502 1.5342456 1.5342456 1.5893078 1.5893078 1.6710633 1.6710633 1.7125249 1.7125249 1.9885421 1.9885421 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 88 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)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37613 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045552 -6.5045552 -6.5045031 -6.5045031 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117664 -1.5117664 -1.5104235 -1.5104235 -1.5080631 -1.5080631 -1.5049665 -1.5049665 -1.5044069 -1.5044069 -1.5022300 -1.5022300 -1.5010284 -1.5010284 -1.4991734 -1.4991734 -1.4985008 -1.4985008 -1.4969916 -1.4969916 -0.0565245 -0.0565245 0.0419093 0.0419093 0.2180217 0.2180217 0.2347295 0.2347295 0.4313104 0.4313104 0.4662370 0.4662370 0.4680266 0.4680266 0.5005511 0.5005511 0.5781203 0.5781203 0.6635281 0.6635281 0.7466261 0.7466261 0.8084360 0.8084360 0.8471618 0.8471618 0.9957017 0.9957017 1.0146527 1.0146527 1.0525625 1.0525625 1.1085060 1.1085060 1.3798039 1.3798039 1.3985465 1.3985465 1.5349761 1.5349761 1.5898052 1.5898052 1.6701221 1.6701221 1.7116969 1.7116969 1.9893710 1.9893710 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37500 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045554 -6.5045554 -6.5045029 -6.5045029 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117661 -1.5117661 -1.5104243 -1.5104243 -1.5080628 -1.5080628 -1.5049655 -1.5049655 -1.5044068 -1.5044068 -1.5022300 -1.5022300 -1.5010288 -1.5010288 -1.4991734 -1.4991734 -1.4985013 -1.4985013 -1.4969915 -1.4969915 -0.0565574 -0.0565574 0.0419137 0.0419137 0.2181100 0.2181100 0.2348379 0.2348379 0.4312775 0.4312775 0.4662248 0.4662248 0.4678766 0.4678766 0.5005421 0.5005421 0.5779231 0.5779231 0.6635569 0.6635569 0.7463296 0.7463296 0.8085752 0.8085752 0.8473767 0.8473767 0.9958126 0.9958126 1.0148466 1.0148466 1.0526388 1.0526388 1.1089402 1.1089402 1.3792363 1.3792363 1.3979416 1.3979416 1.5357067 1.5357067 1.5902998 1.5902998 1.6691784 1.6691784 1.7108716 1.7108716 1.9901934 1.9901934 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37387 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045555 -6.5045555 -6.5045028 -6.5045028 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117657 -1.5117657 -1.5104252 -1.5104252 -1.5080624 -1.5080624 -1.5049646 -1.5049646 -1.5044066 -1.5044066 -1.5022299 -1.5022299 -1.5010292 -1.5010292 -1.4991735 -1.4991735 -1.4985018 -1.4985018 -1.4969915 -1.4969915 -0.0565904 -0.0565904 0.0419181 0.0419181 0.2181993 0.2181993 0.2349471 0.2349471 0.4312444 0.4312444 0.4662104 0.4662104 0.4677271 0.4677271 0.5005330 0.5005330 0.5777255 0.5777255 0.6635856 0.6635856 0.7460325 0.7460325 0.8087155 0.8087155 0.8475907 0.8475907 0.9959248 0.9959248 1.0150389 1.0150389 1.0527214 1.0527214 1.1093757 1.1093757 1.3786692 1.3786692 1.3973358 1.3973358 1.5364374 1.5364374 1.5907915 1.5907915 1.6682323 1.6682323 1.7100490 1.7100490 1.9910088 1.9910088 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37275 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045557 -6.5045557 -6.5045026 -6.5045026 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117654 -1.5117654 -1.5104261 -1.5104261 -1.5080621 -1.5080621 -1.5049636 -1.5049636 -1.5044065 -1.5044065 -1.5022298 -1.5022298 -1.5010296 -1.5010296 -1.4991736 -1.4991736 -1.4985022 -1.4985022 -1.4969914 -1.4969914 -0.0566237 -0.0566237 0.0419225 0.0419225 0.2182895 0.2182895 0.2350569 0.2350569 0.4312112 0.4312112 0.4661932 0.4661932 0.4675787 0.4675787 0.5005240 0.5005240 0.5775275 0.5775275 0.6636141 0.6636141 0.7457349 0.7457349 0.8088571 0.8088571 0.8478038 0.8478038 0.9960383 0.9960383 1.0152297 1.0152297 1.0528102 1.0528102 1.1098123 1.1098123 1.3781028 1.3781028 1.3967289 1.3967289 1.5371683 1.5371683 1.5912800 1.5912800 1.6672840 1.6672840 1.7092294 1.7092294 1.9918166 1.9918166 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11930.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37162 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142396 -6.5142396 -6.5141965 -6.5141965 -6.5119818 -6.5119818 -6.5116739 -6.5116739 -6.5045558 -6.5045558 -6.5045025 -6.5045025 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771149 -3.2771149 -3.2564191 -3.2564191 -1.5117651 -1.5117651 -1.5104269 -1.5104269 -1.5080617 -1.5080617 -1.5049626 -1.5049626 -1.5044063 -1.5044063 -1.5022297 -1.5022297 -1.5010300 -1.5010300 -1.4991736 -1.4991736 -1.4985027 -1.4985027 -1.4969914 -1.4969914 -0.0566571 -0.0566571 0.0419269 0.0419269 0.2183806 0.2183806 0.2351674 0.2351674 0.4311778 0.4311778 0.4661722 0.4661722 0.4674324 0.4674324 0.5005149 0.5005149 0.5773291 0.5773291 0.6636425 0.6636425 0.7454368 0.7454368 0.8089998 0.8089998 0.8480159 0.8480159 0.9961530 0.9961530 1.0154190 1.0154190 1.0529054 1.0529054 1.1102501 1.1102501 1.3775371 1.3775371 1.3961211 1.3961211 1.5378992 1.5378992 1.5917651 1.5917651 1.6663334 1.6663334 1.7084130 1.7084130 1.9926163 1.9926163 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.559 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.37050 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141950 -6.5141950 -6.5119798 -6.5119798 -6.5116734 -6.5116734 -6.5045558 -6.5045558 -6.5044966 -6.5044966 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771142 -3.2771142 -3.2564182 -3.2564182 -1.5117523 -1.5117523 -1.5104132 -1.5104132 -1.5080458 -1.5080458 -1.5049544 -1.5049544 -1.5043699 -1.5043699 -1.5022212 -1.5022212 -1.5010258 -1.5010258 -1.4991714 -1.4991714 -1.4984950 -1.4984950 -1.4969014 -1.4969014 -0.0566906 -0.0566906 0.0419313 0.0419313 0.2184728 0.2184728 0.2352785 0.2352785 0.4311461 0.4311461 0.4661471 0.4661471 0.4672950 0.4672950 0.5005117 0.5005117 0.5771304 0.5771304 0.6636718 0.6636718 0.7451419 0.7451419 0.8091453 0.8091453 0.8482295 0.8482295 0.9962716 0.9962716 1.0156077 1.0156077 1.0530082 1.0530082 1.1106896 1.1106896 1.3769919 1.3769919 1.3955236 1.3955236 1.5386373 1.5386373 1.5922708 1.5922708 1.6653838 1.6653838 1.7076452 1.7076452 1.9934349 1.9934349 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.559 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36937 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141950 -6.5141950 -6.5119798 -6.5119798 -6.5116734 -6.5116734 -6.5045560 -6.5045560 -6.5044964 -6.5044964 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771142 -3.2771142 -3.2564182 -3.2564182 -1.5117520 -1.5117520 -1.5104141 -1.5104141 -1.5080455 -1.5080455 -1.5049534 -1.5049534 -1.5043698 -1.5043698 -1.5022212 -1.5022212 -1.5010262 -1.5010262 -1.4991714 -1.4991714 -1.4984955 -1.4984955 -1.4969014 -1.4969014 -0.0567245 -0.0567245 0.0419357 0.0419357 0.2185658 0.2185658 0.2353904 0.2353904 0.4311123 0.4311123 0.4661146 0.4661146 0.4671568 0.4671568 0.5005025 0.5005025 0.5769313 0.5769313 0.6636998 0.6636998 0.7448429 0.7448429 0.8092903 0.8092903 0.8484396 0.8484396 0.9963887 0.9963887 1.0157938 1.0157938 1.0531161 1.0531161 1.1111297 1.1111297 1.3764274 1.3764274 1.3949140 1.3949140 1.5393683 1.5393683 1.5927488 1.5927488 1.6644292 1.6644292 1.7068355 1.7068355 1.9942166 1.9942166 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36824 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141950 -6.5141950 -6.5119798 -6.5119798 -6.5116734 -6.5116734 -6.5045561 -6.5045561 -6.5044963 -6.5044963 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771142 -3.2771142 -3.2564182 -3.2564182 -1.5117517 -1.5117517 -1.5104150 -1.5104150 -1.5080451 -1.5080451 -1.5049524 -1.5049524 -1.5043696 -1.5043696 -1.5022212 -1.5022212 -1.5010266 -1.5010266 -1.4991715 -1.4991715 -1.4984960 -1.4984960 -1.4969014 -1.4969014 -0.0567585 -0.0567585 0.0419400 0.0419400 0.2186596 0.2186596 0.2355029 0.2355029 0.4310784 0.4310784 0.4660731 0.4660731 0.4670258 0.4670258 0.5004933 0.5004933 0.5767318 0.5767318 0.6637277 0.6637277 0.7445435 0.7445435 0.8094363 0.8094363 0.8486487 0.8486487 0.9965070 0.9965070 1.0159783 1.0159783 1.0532306 1.0532306 1.1115711 1.1115711 1.3758636 1.3758636 1.3943034 1.3943034 1.5400993 1.5400993 1.5932228 1.5932228 1.6634726 1.6634726 1.7060296 1.7060296 1.9949883 1.9949883 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.559 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36712 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141950 -6.5141950 -6.5119797 -6.5119797 -6.5116734 -6.5116734 -6.5045562 -6.5045562 -6.5044961 -6.5044961 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771142 -3.2771142 -3.2564182 -3.2564182 -1.5117514 -1.5117514 -1.5104159 -1.5104159 -1.5080448 -1.5080448 -1.5049515 -1.5049515 -1.5043695 -1.5043695 -1.5022212 -1.5022212 -1.5010270 -1.5010270 -1.4991715 -1.4991715 -1.4984966 -1.4984966 -1.4969015 -1.4969015 -0.0567928 -0.0567928 0.0419444 0.0419444 0.2187544 0.2187544 0.2356160 0.2356160 0.4310443 0.4310443 0.4660197 0.4660197 0.4669049 0.4669049 0.5004841 0.5004841 0.5765320 0.5765320 0.6637555 0.6637555 0.7442438 0.7442438 0.8095835 0.8095835 0.8488568 0.8488568 0.9966264 0.9966264 1.0161611 1.0161611 1.0533515 1.0533515 1.1120136 1.1120136 1.3753006 1.3753006 1.3936920 1.3936920 1.5408301 1.5408301 1.5936925 1.5936925 1.6625142 1.6625142 1.7052279 1.7052279 1.9957496 1.9957496 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.559 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36599 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141950 -6.5141950 -6.5119797 -6.5119797 -6.5116734 -6.5116734 -6.5045564 -6.5045564 -6.5044960 -6.5044960 -5.7618521 -5.7618521 -3.3049198 -3.3049198 -3.2771142 -3.2771142 -3.2564182 -3.2564182 -1.5117510 -1.5117510 -1.5104168 -1.5104168 -1.5080444 -1.5080444 -1.5049505 -1.5049505 -1.5043693 -1.5043693 -1.5022212 -1.5022212 -1.5010274 -1.5010274 -1.4991716 -1.4991716 -1.4984971 -1.4984971 -1.4969015 -1.4969015 -0.0568272 -0.0568272 0.0419488 0.0419488 0.2188501 0.2188501 0.2357299 0.2357299 0.4310100 0.4310100 0.4659514 0.4659514 0.4667973 0.4667973 0.5004748 0.5004748 0.5763319 0.5763319 0.6637830 0.6637830 0.7439437 0.7439437 0.8097317 0.8097317 0.8490639 0.8490639 0.9967469 0.9967469 1.0163422 1.0163422 1.0534790 1.0534790 1.1124572 1.1124572 1.3747382 1.3747382 1.3930798 1.3930798 1.5415609 1.5415609 1.5941577 1.5941577 1.6615541 1.6615541 1.7044305 1.7044305 1.9964998 1.9964998 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36486 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142432 -6.5142432 -6.5142010 -6.5142010 -6.5119804 -6.5119804 -6.5116742 -6.5116742 -6.5045570 -6.5045570 -6.5045000 -6.5045000 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771143 -3.2771143 -3.2564189 -3.2564189 -1.5117639 -1.5117639 -1.5104367 -1.5104367 -1.5080594 -1.5080594 -1.5050075 -1.5050075 -1.5044576 -1.5044576 -1.5022470 -1.5022470 -1.5010390 -1.5010390 -1.4991863 -1.4991863 -1.4985129 -1.4985129 -1.4969209 -1.4969209 -0.0568622 -0.0568622 0.0419521 0.0419521 0.2189456 0.2189456 0.2358434 0.2358434 0.4309725 0.4309725 0.4658554 0.4658554 0.4667029 0.4667029 0.5004653 0.5004653 0.5761289 0.5761289 0.6638057 0.6638057 0.7436389 0.7436389 0.8098786 0.8098786 0.8492698 0.8492698 0.9968675 0.9968675 1.0165210 1.0165210 1.0536111 1.0536111 1.1128961 1.1128961 1.3741683 1.3741683 1.3924605 1.3924605 1.5422884 1.5422884 1.5946161 1.5946161 1.6605667 1.6605667 1.7035869 1.7035869 1.9972152 1.9972152 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36374 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142432 -6.5142432 -6.5142010 -6.5142010 -6.5119804 -6.5119804 -6.5116742 -6.5116742 -6.5045571 -6.5045571 -6.5044999 -6.5044999 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771143 -3.2771143 -3.2564189 -3.2564189 -1.5117636 -1.5117636 -1.5104376 -1.5104376 -1.5080591 -1.5080591 -1.5050064 -1.5050064 -1.5044577 -1.5044577 -1.5022470 -1.5022470 -1.5010395 -1.5010395 -1.4991863 -1.4991863 -1.4985134 -1.4985134 -1.4969210 -1.4969210 -0.0568970 -0.0568970 0.0419564 0.0419564 0.2190432 0.2190432 0.2359585 0.2359585 0.4309380 0.4309380 0.4657510 0.4657510 0.4666279 0.4666279 0.5004560 0.5004560 0.5759283 0.5759283 0.6638329 0.6638329 0.7433381 0.7433381 0.8100288 0.8100288 0.8494747 0.8494747 0.9969901 0.9969901 1.0166988 1.0166988 1.0537518 1.0537518 1.1133420 1.1133420 1.3736074 1.3736074 1.3918468 1.3918468 1.5430187 1.5430187 1.5950715 1.5950715 1.6596035 1.6596035 1.7027994 1.7027994 1.9979411 1.9979411 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 88 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)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36261 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142432 -6.5142432 -6.5142011 -6.5142011 -6.5119804 -6.5119804 -6.5116742 -6.5116742 -6.5045573 -6.5045573 -6.5044998 -6.5044998 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771143 -3.2771143 -3.2564189 -3.2564189 -1.5117634 -1.5117634 -1.5104385 -1.5104385 -1.5080587 -1.5080587 -1.5050053 -1.5050053 -1.5044579 -1.5044579 -1.5022470 -1.5022470 -1.5010400 -1.5010400 -1.4991864 -1.4991864 -1.4985139 -1.4985139 -1.4969210 -1.4969210 -0.0569320 -0.0569320 0.0419607 0.0419607 0.2191416 0.2191416 0.2360742 0.2360742 0.4309032 0.4309032 0.4656299 0.4656299 0.4665679 0.4665679 0.5004467 0.5004467 0.5757276 0.5757276 0.6638599 0.6638599 0.7430371 0.7430371 0.8101800 0.8101800 0.8496786 0.8496786 0.9971138 0.9971138 1.0168748 1.0168748 1.0538992 1.0538992 1.1137892 1.1137892 1.3730472 1.3730472 1.3912323 1.3912323 1.5437489 1.5437489 1.5955217 1.5955217 1.6586388 1.6586388 1.7020170 1.7020170 1.9986539 1.9986539 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 88 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)) : 0.120 3976.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 1109.020 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36149 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142433 -6.5142433 -6.5142011 -6.5142011 -6.5119804 -6.5119804 -6.5116742 -6.5116742 -6.5045574 -6.5045574 -6.5044996 -6.5044996 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771143 -3.2771143 -3.2564189 -3.2564189 -1.5117631 -1.5117631 -1.5104395 -1.5104395 -1.5080583 -1.5080583 -1.5050043 -1.5050043 -1.5044580 -1.5044580 -1.5022471 -1.5022471 -1.5010405 -1.5010405 -1.4991864 -1.4991864 -1.4985145 -1.4985145 -1.4969211 -1.4969211 -0.0569672 -0.0569672 0.0419650 0.0419650 0.2192410 0.2192410 0.2361906 0.2361906 0.4308683 0.4308683 0.4654946 0.4654946 0.4665203 0.4665203 0.5004373 0.5004373 0.5755266 0.5755266 0.6638867 0.6638867 0.7427359 0.7427359 0.8103321 0.8103321 0.8498813 0.8498813 0.9972386 0.9972386 1.0170491 1.0170491 1.0540532 1.0540532 1.1142375 1.1142375 1.3724877 1.3724877 1.3906172 1.3906172 1.5444787 1.5444787 1.5959663 1.5959663 1.6576728 1.6576728 1.7012400 1.7012400 1.9993529 1.9993529 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1083.815 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.36036 0.50000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142433 -6.5142433 -6.5142011 -6.5142011 -6.5119804 -6.5119804 -6.5116742 -6.5116742 -6.5045576 -6.5045576 -6.5044995 -6.5044995 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771143 -3.2771143 -3.2564189 -3.2564189 -1.5117629 -1.5117629 -1.5104404 -1.5104404 -1.5080579 -1.5080579 -1.5050032 -1.5050032 -1.5044581 -1.5044581 -1.5022471 -1.5022471 -1.5010410 -1.5010410 -1.4991865 -1.4991865 -1.4985150 -1.4985150 -1.4969211 -1.4969211 -0.0570026 -0.0570026 0.0419693 0.0419693 0.2193413 0.2193413 0.2363076 0.2363076 0.4308333 0.4308333 0.4653478 0.4653478 0.4664825 0.4664825 0.5004279 0.5004279 0.5753254 0.5753254 0.6639133 0.6639133 0.7424345 0.7424345 0.8104852 0.8104852 0.8500830 0.8500830 0.9973642 0.9973642 1.0172217 1.0172217 1.0542140 1.0542140 1.1146869 1.1146869 1.3719290 1.3719290 1.3900014 1.3900014 1.5452081 1.5452081 1.5964051 1.5964051 1.6567056 1.6567056 1.7004687 1.7004687 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11729.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3351.389 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35923 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142010 -6.5142010 -6.5119801 -6.5119801 -6.5116662 -6.5116662 -6.5045547 -6.5045547 -6.5044989 -6.5044989 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771135 -3.2771135 -3.2564188 -3.2564188 -1.5117497 -1.5117497 -1.5103493 -1.5103493 -1.5080478 -1.5080478 -1.5049953 -1.5049953 -1.5044564 -1.5044564 -1.5022242 -1.5022242 -1.5010390 -1.5010390 -1.4991493 -1.4991493 -1.4985142 -1.4985142 -1.4968826 -1.4968826 -0.0570379 -0.0570379 0.0419738 0.0419738 0.2194425 0.2194425 0.2364258 0.2364258 0.4307993 0.4307993 0.4651922 0.4651922 0.4664526 0.4664526 0.5004240 0.5004240 0.5751243 0.5751243 0.6639437 0.6639437 0.7421351 0.7421351 0.8106392 0.8106392 0.8502845 0.8502845 0.9974913 0.9974913 1.0173948 1.0173948 1.0543825 1.0543825 1.1151380 1.1151380 1.3713866 1.3713866 1.3893979 1.3893979 1.5459514 1.5459514 1.5968865 1.5968865 1.6557477 1.6557477 1.6997301 1.6997301 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 86 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)) : 0.120 3909.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.637 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35811 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142010 -6.5142010 -6.5119801 -6.5119801 -6.5116663 -6.5116663 -6.5045549 -6.5045549 -6.5044988 -6.5044988 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771135 -3.2771135 -3.2564188 -3.2564188 -1.5117495 -1.5117495 -1.5103504 -1.5103504 -1.5080474 -1.5080474 -1.5049942 -1.5049942 -1.5044566 -1.5044566 -1.5022244 -1.5022244 -1.5010395 -1.5010395 -1.4991493 -1.4991493 -1.4985148 -1.4985148 -1.4968827 -1.4968827 -0.0570736 -0.0570736 0.0419780 0.0419780 0.2195447 0.2195447 0.2365440 0.2365440 0.4307640 0.4307640 0.4650293 0.4650293 0.4664274 0.4664274 0.5004145 0.5004145 0.5749228 0.5749228 0.6639700 0.6639700 0.7418333 0.7418333 0.8107940 0.8107940 0.8504839 0.8504839 0.9976189 0.9976189 1.0175640 1.0175640 1.0545567 1.0545567 1.1155898 1.1155898 1.3708292 1.3708292 1.3887809 1.3887809 1.5466799 1.5466799 1.5973127 1.5973127 1.6547782 1.6547782 1.6989713 1.6989713 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11729.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35698 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142011 -6.5142011 -6.5119801 -6.5119801 -6.5116663 -6.5116663 -6.5045550 -6.5045550 -6.5044986 -6.5044986 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771135 -3.2771135 -3.2564188 -3.2564188 -1.5117492 -1.5117492 -1.5103515 -1.5103515 -1.5080470 -1.5080470 -1.5049931 -1.5049931 -1.5044567 -1.5044567 -1.5022245 -1.5022245 -1.5010400 -1.5010400 -1.4991493 -1.4991493 -1.4985153 -1.4985153 -1.4968828 -1.4968828 -0.0571095 -0.0571095 0.0419823 0.0419823 0.2196478 0.2196478 0.2366628 0.2366628 0.4307285 0.4307285 0.4648608 0.4648608 0.4664060 0.4664060 0.5004051 0.5004051 0.5747213 0.5747213 0.6639960 0.6639960 0.7415314 0.7415314 0.8109497 0.8109497 0.8506821 0.8506821 0.9977473 0.9977473 1.0177315 1.0177315 1.0547377 1.0547377 1.1160427 1.1160427 1.3702727 1.3702727 1.3881633 1.3881633 1.5474079 1.5474079 1.5977322 1.5977322 1.6538079 1.6538079 1.6982191 1.6982191 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 86 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)) : 0.120 3909.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.637 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35586 0.50000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142429 -6.5142429 -6.5142011 -6.5142011 -6.5119801 -6.5119801 -6.5116663 -6.5116663 -6.5045552 -6.5045552 -6.5044985 -6.5044985 -5.7618522 -5.7618522 -3.3049212 -3.3049212 -3.2771136 -3.2771136 -3.2564188 -3.2564188 -1.5117490 -1.5117490 -1.5103526 -1.5103526 -1.5080467 -1.5080467 -1.5049919 -1.5049919 -1.5044568 -1.5044568 -1.5022246 -1.5022246 -1.5010405 -1.5010405 -1.4991493 -1.4991493 -1.4985158 -1.4985158 -1.4968830 -1.4968830 -0.0571456 -0.0571456 0.0419865 0.0419865 0.2197518 0.2197518 0.2367823 0.2367823 0.4306929 0.4306929 0.4646877 0.4646877 0.4663875 0.4663875 0.5003956 0.5003956 0.5745196 0.5745196 0.6640218 0.6640218 0.7412294 0.7412294 0.8111062 0.8111062 0.8508791 0.8508791 0.9978765 0.9978765 1.0178973 1.0178973 1.0549254 1.0549254 1.1164968 1.1164968 1.3697169 1.3697169 1.3875451 1.3875451 1.5481352 1.5481352 1.5981446 1.5981446 1.6528368 1.6528368 1.6974739 1.6974739 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35473 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142374 -6.5142374 -6.5141978 -6.5141978 -6.5119745 -6.5119745 -6.5116650 -6.5116650 -6.5045536 -6.5045536 -6.5044930 -6.5044930 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117033 -1.5117033 -1.5103504 -1.5103504 -1.5080399 -1.5080399 -1.5048910 -1.5048910 -1.5044031 -1.5044031 -1.5020945 -1.5020945 -1.5009563 -1.5009563 -1.4991437 -1.4991437 -1.4984661 -1.4984661 -1.4968716 -1.4968716 -0.0571805 -0.0571805 0.0419913 0.0419913 0.2198587 0.2198587 0.2369032 0.2369032 0.4306602 0.4306602 0.4645186 0.4645186 0.4663783 0.4663783 0.5003975 0.5003975 0.5743235 0.5743235 0.6640554 0.6640554 0.7409310 0.7409310 0.8112643 0.8112643 0.8510837 0.8510837 0.9980114 0.9980114 1.0180644 1.0180644 1.0551239 1.0551239 1.1169549 1.1169549 1.3691701 1.3691701 1.3869293 1.3869293 1.5488650 1.5488650 1.5985570 1.5985570 1.6519588 1.6519588 1.6967790 1.6967790 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35360 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142374 -6.5142374 -6.5141979 -6.5141979 -6.5119745 -6.5119745 -6.5116650 -6.5116650 -6.5045538 -6.5045538 -6.5044928 -6.5044928 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117031 -1.5117031 -1.5103516 -1.5103516 -1.5080395 -1.5080395 -1.5048901 -1.5048901 -1.5044032 -1.5044032 -1.5020948 -1.5020948 -1.5009570 -1.5009570 -1.4991437 -1.4991437 -1.4984668 -1.4984668 -1.4968717 -1.4968717 -0.0572169 -0.0572169 0.0419955 0.0419955 0.2199646 0.2199646 0.2370238 0.2370238 0.4306243 0.4306243 0.4643383 0.4643383 0.4663634 0.4663634 0.5003880 0.5003880 0.5741218 0.5741218 0.6640807 0.6640807 0.7406289 0.7406289 0.8114225 0.8114225 0.8512784 0.8512784 0.9981422 0.9981422 1.0182270 1.0182270 1.0553251 1.0553251 1.1174112 1.1174112 1.3686159 1.3686159 1.3863100 1.3863100 1.5495908 1.5495908 1.5989543 1.5989543 1.6509861 1.6509861 1.6960484 1.6960484 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35248 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142374 -6.5142374 -6.5141979 -6.5141979 -6.5119746 -6.5119746 -6.5116650 -6.5116650 -6.5045539 -6.5045539 -6.5044927 -6.5044927 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117030 -1.5117030 -1.5103527 -1.5103527 -1.5080391 -1.5080391 -1.5048892 -1.5048892 -1.5044033 -1.5044033 -1.5020952 -1.5020952 -1.5009577 -1.5009577 -1.4991438 -1.4991438 -1.4984675 -1.4984675 -1.4968719 -1.4968719 -0.0572535 -0.0572535 0.0419997 0.0419997 0.2200714 0.2200714 0.2371450 0.2371450 0.4305883 0.4305883 0.4641550 0.4641550 0.4663497 0.4663497 0.5003784 0.5003784 0.5739200 0.5739200 0.6641059 0.6641059 0.7403267 0.7403267 0.8115814 0.8115814 0.8514718 0.8514718 0.9982737 0.9982737 1.0183879 1.0183879 1.0555330 1.0555330 1.1178687 1.1178687 1.3680625 1.3680625 1.3856903 1.3856903 1.5503158 1.5503158 1.5993437 1.5993437 1.6500129 1.6500129 1.6953258 1.6953258 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35135 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142375 -6.5142375 -6.5141979 -6.5141979 -6.5119746 -6.5119746 -6.5116650 -6.5116650 -6.5045541 -6.5045541 -6.5044926 -6.5044926 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117028 -1.5117028 -1.5103538 -1.5103538 -1.5080388 -1.5080388 -1.5048884 -1.5048884 -1.5044034 -1.5044034 -1.5020955 -1.5020955 -1.5009585 -1.5009585 -1.4991438 -1.4991438 -1.4984682 -1.4984682 -1.4968720 -1.4968720 -0.0572903 -0.0572903 0.0420038 0.0420038 0.2201791 0.2201791 0.2372668 0.2372668 0.4305521 0.4305521 0.4639691 0.4639691 0.4663370 0.4663370 0.5003689 0.5003689 0.5737182 0.5737182 0.6641308 0.6641308 0.7400245 0.7400245 0.8117411 0.8117411 0.8516640 0.8516640 0.9984060 0.9984060 1.0185473 1.0185473 1.0557476 1.0557476 1.1183273 1.1183273 1.3675099 1.3675099 1.3850701 1.3850701 1.5510399 1.5510399 1.5997246 1.5997246 1.6490394 1.6490394 1.6946115 1.6946115 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.35023 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142375 -6.5142375 -6.5141979 -6.5141979 -6.5119746 -6.5119746 -6.5116651 -6.5116651 -6.5045542 -6.5045542 -6.5044924 -6.5044924 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117027 -1.5117027 -1.5103550 -1.5103550 -1.5080384 -1.5080384 -1.5048875 -1.5048875 -1.5044036 -1.5044036 -1.5020958 -1.5020958 -1.5009592 -1.5009592 -1.4991439 -1.4991439 -1.4984689 -1.4984689 -1.4968722 -1.4968722 -0.0573272 -0.0573272 0.0420079 0.0420079 0.2202877 0.2202877 0.2373891 0.2373891 0.4305159 0.4305159 0.4637806 0.4637806 0.4663250 0.4663250 0.5003593 0.5003593 0.5735164 0.5735164 0.6641555 0.6641555 0.7397224 0.7397224 0.8119014 0.8119014 0.8518550 0.8518550 0.9985388 0.9985388 1.0187052 1.0187052 1.0559690 1.0559690 1.1187870 1.1187870 1.3669580 1.3669580 1.3844495 1.3844495 1.5517629 1.5517629 1.6000966 1.6000966 1.6480657 1.6480657 1.6939058 1.6939058 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34910 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142375 -6.5142375 -6.5141979 -6.5141979 -6.5119746 -6.5119746 -6.5116651 -6.5116651 -6.5045544 -6.5045544 -6.5044923 -6.5044923 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117025 -1.5117025 -1.5103561 -1.5103561 -1.5080380 -1.5080380 -1.5048866 -1.5048866 -1.5044037 -1.5044037 -1.5020961 -1.5020961 -1.5009599 -1.5009599 -1.4991439 -1.4991439 -1.4984697 -1.4984697 -1.4968723 -1.4968723 -0.0573643 -0.0573643 0.0420120 0.0420120 0.2203973 0.2203973 0.2375120 0.2375120 0.4304795 0.4304795 0.4635899 0.4635899 0.4663135 0.4663135 0.5003497 0.5003497 0.5733146 0.5733146 0.6641800 0.6641800 0.7394202 0.7394202 0.8120625 0.8120625 0.8520448 0.8520448 0.9986723 0.9986723 1.0188617 1.0188617 1.0561970 1.0561970 1.1192479 1.1192479 1.3664070 1.3664070 1.3838285 1.3838285 1.5524848 1.5524848 1.6004596 1.6004596 1.6470921 1.6470921 1.6932092 1.6932092 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34797 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142375 -6.5142375 -6.5141979 -6.5141979 -6.5119746 -6.5119746 -6.5116651 -6.5116651 -6.5045545 -6.5045545 -6.5044922 -6.5044922 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117023 -1.5117023 -1.5103573 -1.5103573 -1.5080376 -1.5080376 -1.5048856 -1.5048856 -1.5044038 -1.5044038 -1.5020964 -1.5020964 -1.5009606 -1.5009606 -1.4991440 -1.4991440 -1.4984704 -1.4984704 -1.4968725 -1.4968725 -0.0574015 -0.0574015 0.0420160 0.0420160 0.2205078 0.2205078 0.2376354 0.2376354 0.4304429 0.4304429 0.4633971 0.4633971 0.4663024 0.4663024 0.5003401 0.5003401 0.5731129 0.5731129 0.6642042 0.6642042 0.7391182 0.7391182 0.8122243 0.8122243 0.8522333 0.8522333 0.9988064 0.9988064 1.0190167 1.0190167 1.0564318 1.0564318 1.1197099 1.1197099 1.3658568 1.3658568 1.3832071 1.3832071 1.5532055 1.5532055 1.6008129 1.6008129 1.6461185 1.6461185 1.6925221 1.6925221 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34685 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142375 -6.5142375 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116651 -6.5116651 -6.5045547 -6.5045547 -6.5044921 -6.5044921 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117022 -1.5117022 -1.5103585 -1.5103585 -1.5080372 -1.5080372 -1.5048847 -1.5048847 -1.5044039 -1.5044039 -1.5020967 -1.5020967 -1.5009614 -1.5009614 -1.4991440 -1.4991440 -1.4984711 -1.4984711 -1.4968726 -1.4968726 -0.0574389 -0.0574389 0.0420201 0.0420201 0.2206192 0.2206192 0.2377594 0.2377594 0.4304063 0.4304063 0.4632021 0.4632021 0.4662916 0.4662916 0.5003305 0.5003305 0.5729112 0.5729112 0.6642282 0.6642282 0.7388162 0.7388162 0.8123868 0.8123868 0.8524206 0.8524206 0.9989410 0.9989410 1.0191703 1.0191703 1.0566732 1.0566732 1.1201730 1.1201730 1.3653074 1.3653074 1.3825854 1.3825854 1.5539248 1.5539248 1.6011563 1.6011563 1.6451453 1.6451453 1.6918448 1.6918448 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34572 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142376 -6.5142376 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116651 -6.5116651 -6.5045548 -6.5045548 -6.5044919 -6.5044919 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117020 -1.5117020 -1.5103596 -1.5103596 -1.5080367 -1.5080367 -1.5048838 -1.5048838 -1.5044040 -1.5044040 -1.5020970 -1.5020970 -1.5009621 -1.5009621 -1.4991440 -1.4991440 -1.4984718 -1.4984718 -1.4968728 -1.4968728 -0.0574764 -0.0574764 0.0420241 0.0420241 0.2207316 0.2207316 0.2378840 0.2378840 0.4303695 0.4303695 0.4630053 0.4630053 0.4662810 0.4662810 0.5003208 0.5003208 0.5727096 0.5727096 0.6642520 0.6642520 0.7385143 0.7385143 0.8125498 0.8125498 0.8526065 0.8526065 0.9990760 0.9990760 1.0193227 1.0193227 1.0569213 1.0569213 1.1206372 1.1206372 1.3647588 1.3647588 1.3819634 1.3819634 1.5546427 1.5546427 1.6014893 1.6014893 1.6441724 1.6441724 1.6911777 1.6911777 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34459 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142376 -6.5142376 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116652 -6.5116652 -6.5045550 -6.5045550 -6.5044918 -6.5044918 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117018 -1.5117018 -1.5103608 -1.5103608 -1.5080363 -1.5080363 -1.5048829 -1.5048829 -1.5044041 -1.5044041 -1.5020973 -1.5020973 -1.5009628 -1.5009628 -1.4991441 -1.4991441 -1.4984725 -1.4984725 -1.4968729 -1.4968729 -0.0575141 -0.0575141 0.0420280 0.0420280 0.2208449 0.2208449 0.2380091 0.2380091 0.4303327 0.4303327 0.4628065 0.4628065 0.4662705 0.4662705 0.5003111 0.5003111 0.5725082 0.5725082 0.6642756 0.6642756 0.7382125 0.7382125 0.8127135 0.8127135 0.8527913 0.8527913 0.9992115 0.9992115 1.0194738 1.0194738 1.0571760 1.0571760 1.1211026 1.1211026 1.3642110 1.3642110 1.3813410 1.3813410 1.5553589 1.5553589 1.6018115 1.6018115 1.6432002 1.6432002 1.6905214 1.6905214 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34347 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142376 -6.5142376 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116652 -6.5116652 -6.5045551 -6.5045551 -6.5044917 -6.5044917 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771131 -3.2771131 -3.2564173 -3.2564173 -1.5117016 -1.5117016 -1.5103619 -1.5103619 -1.5080359 -1.5080359 -1.5048819 -1.5048819 -1.5044042 -1.5044042 -1.5020975 -1.5020975 -1.5009636 -1.5009636 -1.4991441 -1.4991441 -1.4984732 -1.4984732 -1.4968730 -1.4968730 -0.0575520 -0.0575520 0.0420320 0.0420320 0.2209591 0.2209591 0.2381347 0.2381347 0.4302957 0.4302957 0.4626059 0.4626059 0.4662602 0.4662602 0.5003015 0.5003015 0.5723068 0.5723068 0.6642989 0.6642989 0.7379109 0.7379109 0.8128779 0.8128779 0.8529747 0.8529747 0.9993474 0.9993474 1.0196238 1.0196238 1.0574373 1.0574373 1.1215691 1.1215691 1.3636640 1.3636640 1.3807184 1.3807184 1.5560734 1.5560734 1.6021225 1.6021225 1.6422288 1.6422288 1.6898761 1.6898761 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34234 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142376 -6.5142376 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116652 -6.5116652 -6.5045553 -6.5045553 -6.5044915 -6.5044915 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117015 -1.5117015 -1.5103631 -1.5103631 -1.5080355 -1.5080355 -1.5048810 -1.5048810 -1.5044043 -1.5044043 -1.5020978 -1.5020978 -1.5009643 -1.5009643 -1.4991442 -1.4991442 -1.4984739 -1.4984739 -1.4968732 -1.4968732 -0.0575900 -0.0575900 0.0420359 0.0420359 0.2210742 0.2210742 0.2382608 0.2382608 0.4302586 0.4302586 0.4624035 0.4624035 0.4662499 0.4662499 0.5002918 0.5002918 0.5721055 0.5721055 0.6643220 0.6643220 0.7376095 0.7376095 0.8130428 0.8130428 0.8531568 0.8531568 0.9994837 0.9994837 1.0197726 1.0197726 1.0577051 1.0577051 1.1220367 1.1220367 1.3631179 1.3631179 1.3800955 1.3800955 1.5567861 1.5567861 1.6024218 1.6024218 1.6412582 1.6412582 1.6892424 1.6892424 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34122 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142377 -6.5141980 -6.5141980 -6.5119746 -6.5119746 -6.5116652 -6.5116652 -6.5045554 -6.5045554 -6.5044914 -6.5044914 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117013 -1.5117013 -1.5103643 -1.5103643 -1.5080351 -1.5080351 -1.5048800 -1.5048800 -1.5044044 -1.5044044 -1.5020981 -1.5020981 -1.5009650 -1.5009650 -1.4991442 -1.4991442 -1.4984747 -1.4984747 -1.4968733 -1.4968733 -0.0576281 -0.0576281 0.0420398 0.0420398 0.2211903 0.2211903 0.2383875 0.2383875 0.4302214 0.4302214 0.4621993 0.4621993 0.4662395 0.4662395 0.5002821 0.5002821 0.5719045 0.5719045 0.6643449 0.6643449 0.7373082 0.7373082 0.8132082 0.8132082 0.8533377 0.8533377 0.9996202 0.9996202 1.0199205 1.0199205 1.0579794 1.0579794 1.1225054 1.1225054 1.3625726 1.3625726 1.3794724 1.3794724 1.5574966 1.5574966 1.6027091 1.6027091 1.6402889 1.6402889 1.6886207 1.6886207 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.34009 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142377 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116652 -6.5116652 -6.5045556 -6.5045556 -6.5044913 -6.5044913 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117011 -1.5117011 -1.5103655 -1.5103655 -1.5080347 -1.5080347 -1.5048791 -1.5048791 -1.5044045 -1.5044045 -1.5020984 -1.5020984 -1.5009658 -1.5009658 -1.4991443 -1.4991443 -1.4984754 -1.4984754 -1.4968734 -1.4968734 -0.0576664 -0.0576664 0.0420437 0.0420437 0.2213073 0.2213073 0.2385146 0.2385146 0.4301841 0.4301841 0.4619934 0.4619934 0.4662292 0.4662292 0.5002723 0.5002723 0.5717035 0.5717035 0.6643675 0.6643675 0.7370071 0.7370071 0.8133742 0.8133742 0.8535172 0.8535172 0.9997570 0.9997570 1.0200673 1.0200673 1.0582602 1.0582602 1.1229752 1.1229752 1.3620281 1.3620281 1.3788491 1.3788491 1.5582050 1.5582050 1.6029838 1.6029838 1.6393208 1.6393208 1.6880114 1.6880114 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33896 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142377 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116653 -6.5116653 -6.5045557 -6.5045557 -6.5044912 -6.5044912 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117009 -1.5117009 -1.5103666 -1.5103666 -1.5080342 -1.5080342 -1.5048781 -1.5048781 -1.5044046 -1.5044046 -1.5020987 -1.5020987 -1.5009665 -1.5009665 -1.4991443 -1.4991443 -1.4984761 -1.4984761 -1.4968736 -1.4968736 -0.0577048 -0.0577048 0.0420475 0.0420475 0.2214252 0.2214252 0.2386423 0.2386423 0.4301466 0.4301466 0.4617858 0.4617858 0.4662188 0.4662188 0.5002626 0.5002626 0.5715028 0.5715028 0.6643898 0.6643898 0.7367063 0.7367063 0.8135407 0.8135407 0.8536954 0.8536954 0.9998940 0.9998940 1.0202134 1.0202134 1.0585474 1.0585474 1.1234462 1.1234462 1.3614844 1.3614844 1.3782256 1.3782256 1.5589109 1.5589109 1.6032455 1.6032455 1.6383544 1.6383544 1.6874150 1.6874150 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33784 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142377 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116653 -6.5116653 -6.5045559 -6.5045559 -6.5044910 -6.5044910 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117007 -1.5117007 -1.5103678 -1.5103678 -1.5080338 -1.5080338 -1.5048771 -1.5048771 -1.5044047 -1.5044047 -1.5020990 -1.5020990 -1.5009672 -1.5009672 -1.4991443 -1.4991443 -1.4984768 -1.4984768 -1.4968737 -1.4968737 -0.0577433 -0.0577433 0.0420514 0.0420514 0.2215440 0.2215440 0.2387705 0.2387705 0.4301091 0.4301091 0.4615765 0.4615765 0.4662084 0.4662084 0.5002529 0.5002529 0.5713023 0.5713023 0.6644119 0.6644119 0.7364057 0.7364057 0.8137078 0.8137078 0.8538722 0.8538722 1.0000312 1.0000312 1.0203586 1.0203586 1.0588410 1.0588410 1.1239182 1.1239182 1.3609416 1.3609416 1.3776020 1.3776020 1.5596142 1.5596142 1.6034939 1.6034939 1.6373896 1.6373896 1.6868319 1.6868319 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33671 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142377 -6.5142377 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116653 -6.5116653 -6.5045560 -6.5045560 -6.5044909 -6.5044909 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117005 -1.5117005 -1.5103690 -1.5103690 -1.5080334 -1.5080334 -1.5048762 -1.5048762 -1.5044047 -1.5044047 -1.5020993 -1.5020993 -1.5009680 -1.5009680 -1.4991444 -1.4991444 -1.4984775 -1.4984775 -1.4968738 -1.4968738 -0.0577820 -0.0577820 0.0420551 0.0420551 0.2216638 0.2216638 0.2388992 0.2388992 0.4300715 0.4300715 0.4613656 0.4613656 0.4661978 0.4661978 0.5002431 0.5002431 0.5711020 0.5711020 0.6644338 0.6644338 0.7361054 0.7361054 0.8138753 0.8138753 0.8540478 0.8540478 1.0001685 1.0001685 1.0205031 1.0205031 1.0591409 1.0591409 1.1243914 1.1243914 1.3603996 1.3603996 1.3769783 1.3769783 1.5603146 1.5603146 1.6037283 1.6037283 1.6364270 1.6364270 1.6862627 1.6862627 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33559 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142378 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116653 -6.5116653 -6.5045562 -6.5045562 -6.5044908 -6.5044908 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117003 -1.5117003 -1.5103702 -1.5103702 -1.5080329 -1.5080329 -1.5048752 -1.5048752 -1.5044048 -1.5044048 -1.5020995 -1.5020995 -1.5009687 -1.5009687 -1.4991444 -1.4991444 -1.4984783 -1.4984783 -1.4968739 -1.4968739 -0.0578208 -0.0578208 0.0420589 0.0420589 0.2217845 0.2217845 0.2390283 0.2390283 0.4300338 0.4300338 0.4611531 0.4611531 0.4661871 0.4661871 0.5002333 0.5002333 0.5709019 0.5709019 0.6644554 0.6644554 0.7358053 0.7358053 0.8140433 0.8140433 0.8542220 0.8542220 1.0003058 1.0003058 1.0206471 1.0206471 1.0594471 1.0594471 1.1248657 1.1248657 1.3598584 1.3598584 1.3763544 1.3763544 1.5610120 1.5610120 1.6039485 1.6039485 1.6354665 1.6354665 1.6857078 1.6857078 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33446 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142378 -6.5141981 -6.5141981 -6.5119746 -6.5119746 -6.5116653 -6.5116653 -6.5045563 -6.5045563 -6.5044906 -6.5044906 -5.7618521 -5.7618521 -3.3049201 -3.3049201 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5117001 -1.5117001 -1.5103714 -1.5103714 -1.5080325 -1.5080325 -1.5048742 -1.5048742 -1.5044049 -1.5044049 -1.5020998 -1.5020998 -1.5009694 -1.5009694 -1.4991444 -1.4991444 -1.4984790 -1.4984790 -1.4968740 -1.4968740 -0.0578598 -0.0578598 0.0420626 0.0420626 0.2219061 0.2219061 0.2391580 0.2391580 0.4299960 0.4299960 0.4609389 0.4609389 0.4661763 0.4661763 0.5002235 0.5002235 0.5707021 0.5707021 0.6644768 0.6644768 0.7355056 0.7355056 0.8142117 0.8142117 0.8543948 0.8543948 1.0004431 1.0004431 1.0207905 1.0207905 1.0597595 1.0597595 1.1253410 1.1253410 1.3593180 1.3593180 1.3757305 1.3757305 1.5617060 1.5617060 1.6041539 1.6041539 1.6345086 1.6345086 1.6851677 1.6851677 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33333 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142378 -6.5141982 -6.5141982 -6.5119746 -6.5119746 -6.5116654 -6.5116654 -6.5045565 -6.5045565 -6.5044905 -6.5044905 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116999 -1.5116999 -1.5103726 -1.5103726 -1.5080320 -1.5080320 -1.5048732 -1.5048732 -1.5044050 -1.5044050 -1.5021001 -1.5021001 -1.5009702 -1.5009702 -1.4991445 -1.4991445 -1.4984797 -1.4984797 -1.4968741 -1.4968741 -0.0578989 -0.0578989 0.0420663 0.0420663 0.2220286 0.2220286 0.2392881 0.2392881 0.4299581 0.4299581 0.4607232 0.4607232 0.4661653 0.4661653 0.5002137 0.5002137 0.5705026 0.5705026 0.6644979 0.6644979 0.7352061 0.7352061 0.8143806 0.8143806 0.8545663 0.8545663 1.0005803 1.0005803 1.0209335 1.0209335 1.0600781 1.0600781 1.1258175 1.1258175 1.3587785 1.3587785 1.3751065 1.3751065 1.5623963 1.5623963 1.6043441 1.6043441 1.6335534 1.6335534 1.6846428 1.6846428 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33221 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142378 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116654 -6.5116654 -6.5045566 -6.5045566 -6.5044904 -6.5044904 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116997 -1.5116997 -1.5103738 -1.5103738 -1.5080316 -1.5080316 -1.5048722 -1.5048722 -1.5044051 -1.5044051 -1.5021003 -1.5021003 -1.5009709 -1.5009709 -1.4991445 -1.4991445 -1.4984805 -1.4984805 -1.4968743 -1.4968743 -0.0579381 -0.0579381 0.0420699 0.0420699 0.2221521 0.2221521 0.2394187 0.2394187 0.4299202 0.4299202 0.4605058 0.4605058 0.4661542 0.4661542 0.5002039 0.5002039 0.5703033 0.5703033 0.6645187 0.6645187 0.7349070 0.7349070 0.8145499 0.8145499 0.8547365 0.8547365 1.0007175 1.0007175 1.0210762 1.0210762 1.0604027 1.0604027 1.1262950 1.1262950 1.3582398 1.3582398 1.3744825 1.3744825 1.5630827 1.5630827 1.6045188 1.6045188 1.6326014 1.6326014 1.6841336 1.6841336 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.33108 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142378 -6.5142378 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116654 -6.5116654 -6.5045568 -6.5045568 -6.5044903 -6.5044903 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116995 -1.5116995 -1.5103750 -1.5103750 -1.5080311 -1.5080311 -1.5048712 -1.5048712 -1.5044052 -1.5044052 -1.5021006 -1.5021006 -1.5009717 -1.5009717 -1.4991445 -1.4991445 -1.4984812 -1.4984812 -1.4968744 -1.4968744 -0.0579774 -0.0579774 0.0420735 0.0420735 0.2222765 0.2222765 0.2395498 0.2395498 0.4298821 0.4298821 0.4602869 0.4602869 0.4661429 0.4661429 0.5001941 0.5001941 0.5701043 0.5701043 0.6645393 0.6645393 0.7346083 0.7346083 0.8147196 0.8147196 0.8549052 0.8549052 1.0008544 1.0008544 1.0212187 1.0212187 1.0607335 1.0607335 1.1267737 1.1267737 1.3577019 1.3577019 1.3738585 1.3738585 1.5637647 1.5637647 1.6046775 1.6046775 1.6316527 1.6316527 1.6836406 1.6836406 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32995 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116654 -6.5116654 -6.5045569 -6.5045569 -6.5044901 -6.5044901 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116993 -1.5116993 -1.5103762 -1.5103762 -1.5080307 -1.5080307 -1.5048702 -1.5048702 -1.5044053 -1.5044053 -1.5021009 -1.5021009 -1.5009724 -1.5009724 -1.4991446 -1.4991446 -1.4984819 -1.4984819 -1.4968745 -1.4968745 -0.0580168 -0.0580168 0.0420771 0.0420771 0.2224018 0.2224018 0.2396813 0.2396813 0.4298440 0.4298440 0.4600664 0.4600664 0.4661315 0.4661315 0.5001842 0.5001842 0.5699057 0.5699057 0.6645596 0.6645596 0.7343099 0.7343099 0.8148897 0.8148897 0.8550726 0.8550726 1.0009912 1.0009912 1.0213610 1.0213610 1.0610702 1.0610702 1.1272534 1.1272534 1.3571649 1.3571649 1.3732346 1.3732346 1.5644421 1.5644421 1.6048198 1.6048198 1.6307078 1.6307078 1.6831642 1.6831642 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32883 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116654 -6.5116654 -6.5045570 -6.5045570 -6.5044900 -6.5044900 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116991 -1.5116991 -1.5103774 -1.5103774 -1.5080302 -1.5080302 -1.5048691 -1.5048691 -1.5044053 -1.5044053 -1.5021011 -1.5021011 -1.5009731 -1.5009731 -1.4991446 -1.4991446 -1.4984826 -1.4984826 -1.4968746 -1.4968746 -0.0580564 -0.0580564 0.0420807 0.0420807 0.2225280 0.2225280 0.2398133 0.2398133 0.4298058 0.4298058 0.4598444 0.4598444 0.4661198 0.4661198 0.5001744 0.5001744 0.5697074 0.5697074 0.6645797 0.6645797 0.7340119 0.7340119 0.8150601 0.8150601 0.8552387 0.8552387 1.0011277 1.0011277 1.0215034 1.0215034 1.0614128 1.0614128 1.1277342 1.1277342 1.3566286 1.3566286 1.3726107 1.3726107 1.5651143 1.5651143 1.6049455 1.6049455 1.6297669 1.6297669 1.6827049 1.6827049 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32770 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116655 -6.5116655 -6.5045572 -6.5045572 -6.5044899 -6.5044899 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116988 -1.5116988 -1.5103786 -1.5103786 -1.5080298 -1.5080298 -1.5048681 -1.5048681 -1.5044054 -1.5044054 -1.5021014 -1.5021014 -1.5009739 -1.5009739 -1.4991446 -1.4991446 -1.4984834 -1.4984834 -1.4968747 -1.4968747 -0.0580961 -0.0580961 0.0420842 0.0420842 0.2226551 0.2226551 0.2399457 0.2399457 0.4297675 0.4297675 0.4596208 0.4596208 0.4661080 0.4661080 0.5001645 0.5001645 0.5695094 0.5695094 0.6645995 0.6645995 0.7337144 0.7337144 0.8152309 0.8152309 0.8554033 0.8554033 1.0012638 1.0012638 1.0216458 1.0216458 1.0617613 1.0617613 1.1282162 1.1282162 1.3560932 1.3560932 1.3719868 1.3719868 1.5657809 1.5657809 1.6050541 1.6050541 1.6288304 1.6288304 1.6822631 1.6822631 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32658 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141982 -6.5141982 -6.5119747 -6.5119747 -6.5116655 -6.5116655 -6.5045573 -6.5045573 -6.5044897 -6.5044897 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116986 -1.5116986 -1.5103798 -1.5103798 -1.5080293 -1.5080293 -1.5048671 -1.5048671 -1.5044055 -1.5044055 -1.5021017 -1.5021017 -1.5009746 -1.5009746 -1.4991446 -1.4991446 -1.4984841 -1.4984841 -1.4968748 -1.4968748 -0.0581359 -0.0581359 0.0420877 0.0420877 0.2227832 0.2227832 0.2400786 0.2400786 0.4297291 0.4297291 0.4593957 0.4593957 0.4660959 0.4660959 0.5001547 0.5001547 0.5693118 0.5693118 0.6646191 0.6646191 0.7334172 0.7334172 0.8154020 0.8154020 0.8555666 0.8555666 1.0013995 1.0013995 1.0217884 1.0217884 1.0621156 1.0621156 1.1286991 1.1286991 1.3555586 1.3555586 1.3713631 1.3713631 1.5664414 1.5664414 1.6051455 1.6051455 1.6278987 1.6278987 1.6818393 1.6818393 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32545 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142379 -6.5142379 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116655 -6.5116655 -6.5045575 -6.5045575 -6.5044896 -6.5044896 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116984 -1.5116984 -1.5103810 -1.5103810 -1.5080288 -1.5080288 -1.5048660 -1.5048660 -1.5044056 -1.5044056 -1.5021019 -1.5021019 -1.5009754 -1.5009754 -1.4991447 -1.4991447 -1.4984848 -1.4984848 -1.4968749 -1.4968749 -0.0581758 -0.0581758 0.0420911 0.0420911 0.2229121 0.2229121 0.2402119 0.2402119 0.4296906 0.4296906 0.4591691 0.4591691 0.4660837 0.4660837 0.5001448 0.5001448 0.5691145 0.5691145 0.6646383 0.6646383 0.7331205 0.7331205 0.8155735 0.8155735 0.8557284 0.8557284 1.0015348 1.0015348 1.0219314 1.0219314 1.0624756 1.0624756 1.1291832 1.1291832 1.3550249 1.3550249 1.3707394 1.3707394 1.5670952 1.5670952 1.6052194 1.6052194 1.6269722 1.6269722 1.6814338 1.6814338 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32432 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116655 -6.5116655 -6.5045576 -6.5045576 -6.5044895 -6.5044895 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116982 -1.5116982 -1.5103822 -1.5103822 -1.5080284 -1.5080284 -1.5048650 -1.5048650 -1.5044056 -1.5044056 -1.5021022 -1.5021022 -1.5009761 -1.5009761 -1.4991447 -1.4991447 -1.4984856 -1.4984856 -1.4968750 -1.4968750 -0.0582158 -0.0582158 0.0420945 0.0420945 0.2230420 0.2230420 0.2403456 0.2403456 0.4296521 0.4296521 0.4589410 0.4589410 0.4660712 0.4660712 0.5001349 0.5001349 0.5689177 0.5689177 0.6646574 0.6646574 0.7328242 0.7328242 0.8157452 0.8157452 0.8558889 0.8558889 1.0016696 1.0016696 1.0220747 1.0220747 1.0628413 1.0628413 1.1296684 1.1296684 1.3544919 1.3544919 1.3701160 1.3701160 1.5677418 1.5677418 1.6052757 1.6052757 1.6260514 1.6260514 1.6810472 1.6810472 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32320 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116655 -6.5116655 -6.5045578 -6.5045578 -6.5044894 -6.5044894 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116979 -1.5116979 -1.5103835 -1.5103835 -1.5080279 -1.5080279 -1.5048639 -1.5048639 -1.5044057 -1.5044057 -1.5021024 -1.5021024 -1.5009768 -1.5009768 -1.4991447 -1.4991447 -1.4984863 -1.4984863 -1.4968750 -1.4968750 -0.0582559 -0.0582559 0.0420979 0.0420979 0.2231728 0.2231728 0.2404798 0.2404798 0.4296135 0.4296135 0.4587113 0.4587113 0.4660585 0.4660585 0.5001250 0.5001250 0.5687212 0.5687212 0.6646761 0.6646761 0.7325285 0.7325285 0.8159172 0.8159172 0.8560479 0.8560479 1.0018038 1.0018038 1.0222186 1.0222186 1.0632126 1.0632126 1.1301546 1.1301546 1.3539597 1.3539597 1.3694927 1.3694927 1.5683803 1.5683803 1.6053142 1.6053142 1.6251365 1.6251365 1.6806796 1.6806796 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32207 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116656 -6.5116656 -6.5045579 -6.5045579 -6.5044892 -6.5044892 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116977 -1.5116977 -1.5103847 -1.5103847 -1.5080274 -1.5080274 -1.5048629 -1.5048629 -1.5044058 -1.5044058 -1.5021027 -1.5021027 -1.5009776 -1.5009776 -1.4991447 -1.4991447 -1.4984870 -1.4984870 -1.4968751 -1.4968751 -0.0582961 -0.0582961 0.0421012 0.0421012 0.2233045 0.2233045 0.2406143 0.2406143 0.4295749 0.4295749 0.4584802 0.4584802 0.4660456 0.4660456 0.5001151 0.5001151 0.5685252 0.5685252 0.6646946 0.6646946 0.7322332 0.7322332 0.8160895 0.8160895 0.8562056 0.8562056 1.0019374 1.0019374 1.0223631 1.0223631 1.0635895 1.0635895 1.1306419 1.1306419 1.3534284 1.3534284 1.3688696 1.3688696 1.5690101 1.5690101 1.6053349 1.6053349 1.6242281 1.6242281 1.6803316 1.6803316 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32095 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116656 -6.5116656 -6.5045581 -6.5045581 -6.5044891 -6.5044891 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116975 -1.5116975 -1.5103859 -1.5103859 -1.5080270 -1.5080270 -1.5048618 -1.5048618 -1.5044059 -1.5044059 -1.5021029 -1.5021029 -1.5009783 -1.5009783 -1.4991448 -1.4991448 -1.4984878 -1.4984878 -1.4968752 -1.4968752 -0.0583365 -0.0583365 0.0421045 0.0421045 0.2234372 0.2234372 0.2407493 0.2407493 0.4295362 0.4295362 0.4582476 0.4582476 0.4660325 0.4660325 0.5001051 0.5001051 0.5683296 0.5683296 0.6647128 0.6647128 0.7319384 0.7319384 0.8162621 0.8162621 0.8563618 0.8563618 1.0020703 1.0020703 1.0225083 1.0225083 1.0639718 1.0639718 1.1311303 1.1311303 1.3528978 1.3528978 1.3682467 1.3682467 1.5696303 1.5696303 1.6053381 1.6053381 1.6233267 1.6233267 1.6800033 1.6800033 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31982 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142380 -6.5142380 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116656 -6.5116656 -6.5045582 -6.5045582 -6.5044890 -6.5044890 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116972 -1.5116972 -1.5103871 -1.5103871 -1.5080265 -1.5080265 -1.5048608 -1.5048608 -1.5044059 -1.5044059 -1.5021032 -1.5021032 -1.5009791 -1.5009791 -1.4991448 -1.4991448 -1.4984885 -1.4984885 -1.4968753 -1.4968753 -0.0583769 -0.0583769 0.0421077 0.0421077 0.2235707 0.2235707 0.2408847 0.2408847 0.4294974 0.4294974 0.4580135 0.4580135 0.4660191 0.4660191 0.5000952 0.5000952 0.5681344 0.5681344 0.6647307 0.6647307 0.7316441 0.7316441 0.8164348 0.8164348 0.8565167 0.8565167 1.0022025 1.0022025 1.0226544 1.0226544 1.0643595 1.0643595 1.1316197 1.1316197 1.3523680 1.3523680 1.3676241 1.3676241 1.5702399 1.5702399 1.6053237 1.6053237 1.6224326 1.6224326 1.6796952 1.6796952 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31869 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142381 -6.5141983 -6.5141983 -6.5119747 -6.5119747 -6.5116656 -6.5116656 -6.5045584 -6.5045584 -6.5044888 -6.5044888 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116970 -1.5116970 -1.5103884 -1.5103884 -1.5080260 -1.5080260 -1.5048597 -1.5048597 -1.5044060 -1.5044060 -1.5021034 -1.5021034 -1.5009798 -1.5009798 -1.4991448 -1.4991448 -1.4984893 -1.4984893 -1.4968754 -1.4968754 -0.0584174 -0.0584174 0.0421109 0.0421109 0.2237051 0.2237051 0.2410205 0.2410205 0.4294585 0.4294585 0.4577780 0.4577780 0.4660055 0.4660055 0.5000853 0.5000853 0.5679397 0.5679397 0.6647484 0.6647484 0.7313503 0.7313503 0.8166078 0.8166078 0.8566701 0.8566701 1.0023339 1.0023339 1.0228015 1.0228015 1.0647525 1.0647525 1.1321102 1.1321102 1.3518391 1.3518391 1.3670018 1.3670018 1.5708380 1.5708380 1.6052923 1.6052923 1.6215464 1.6215464 1.6794075 1.6794075 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31757 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142381 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116656 -6.5116656 -6.5045585 -6.5045585 -6.5044887 -6.5044887 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116967 -1.5116967 -1.5103896 -1.5103896 -1.5080255 -1.5080255 -1.5048586 -1.5048586 -1.5044061 -1.5044061 -1.5021036 -1.5021036 -1.5009806 -1.5009806 -1.4991448 -1.4991448 -1.4984900 -1.4984900 -1.4968755 -1.4968755 -0.0584580 -0.0584580 0.0421141 0.0421141 0.2238405 0.2238405 0.2411567 0.2411567 0.4294196 0.4294196 0.4575410 0.4575410 0.4659916 0.4659916 0.5000753 0.5000753 0.5677454 0.5677454 0.6647658 0.6647658 0.7310571 0.7310571 0.8167810 0.8167810 0.8568221 0.8568221 1.0024644 1.0024644 1.0229496 1.0229496 1.0651508 1.0651508 1.1326017 1.1326017 1.3513108 1.3513108 1.3663798 1.3663798 1.5714233 1.5714233 1.6052442 1.6052442 1.6206686 1.6206686 1.6791404 1.6791404 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31644 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142381 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045586 -6.5045586 -6.5044886 -6.5044886 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116965 -1.5116965 -1.5103908 -1.5103908 -1.5080250 -1.5080250 -1.5048575 -1.5048575 -1.5044061 -1.5044061 -1.5021039 -1.5021039 -1.5009813 -1.5009813 -1.4991449 -1.4991449 -1.4984907 -1.4984907 -1.4968755 -1.4968755 -0.0584987 -0.0584987 0.0421172 0.0421172 0.2239767 0.2239767 0.2412933 0.2412933 0.4293807 0.4293807 0.4573025 0.4573025 0.4659775 0.4659775 0.5000654 0.5000654 0.5675517 0.5675517 0.6647829 0.6647829 0.7307645 0.7307645 0.8169545 0.8169545 0.8569727 0.8569727 1.0025940 1.0025940 1.0230989 1.0230989 1.0655543 1.0655543 1.1330944 1.1330944 1.3507834 1.3507834 1.3657581 1.3657581 1.5719945 1.5719945 1.6051801 1.6051801 1.6197995 1.6197995 1.6788942 1.6788942 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31532 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142381 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045588 -6.5045588 -6.5044885 -6.5044885 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116962 -1.5116962 -1.5103921 -1.5103921 -1.5080245 -1.5080245 -1.5048564 -1.5048564 -1.5044062 -1.5044062 -1.5021041 -1.5021041 -1.5009820 -1.5009820 -1.4991449 -1.4991449 -1.4984915 -1.4984915 -1.4968756 -1.4968756 -0.0585396 -0.0585396 0.0421203 0.0421203 0.2241139 0.2241139 0.2414302 0.2414302 0.4293417 0.4293417 0.4570626 0.4570626 0.4659632 0.4659632 0.5000554 0.5000554 0.5673584 0.5673584 0.6647997 0.6647997 0.7304724 0.7304724 0.8171280 0.8171280 0.8571218 0.8571218 1.0027226 1.0027226 1.0232494 1.0232494 1.0659629 1.0659629 1.1335880 1.1335880 1.3502567 1.3502567 1.3651368 1.3651368 1.5725502 1.5725502 1.6051009 1.6051009 1.6189396 1.6189396 1.6786689 1.6786689 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31419 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142381 -6.5142381 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045589 -6.5045589 -6.5044883 -6.5044883 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116960 -1.5116960 -1.5103933 -1.5103933 -1.5080240 -1.5080240 -1.5048554 -1.5048554 -1.5044062 -1.5044062 -1.5021044 -1.5021044 -1.5009828 -1.5009828 -1.4991449 -1.4991449 -1.4984922 -1.4984922 -1.4968757 -1.4968757 -0.0585804 -0.0585804 0.0421233 0.0421233 0.2242520 0.2242520 0.2415675 0.2415675 0.4293026 0.4293026 0.4568212 0.4568212 0.4659486 0.4659486 0.5000455 0.5000455 0.5671656 0.5671656 0.6648163 0.6648163 0.7301809 0.7301809 0.8173018 0.8173018 0.8572696 0.8572696 1.0028502 1.0028502 1.0234014 1.0234014 1.0663766 1.0663766 1.1340828 1.1340828 1.3497308 1.3497308 1.3645158 1.3645158 1.5730889 1.5730889 1.6050076 1.6050076 1.6180894 1.6180894 1.6784648 1.6784648 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31306 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045591 -6.5045591 -6.5044882 -6.5044882 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116957 -1.5116957 -1.5103945 -1.5103945 -1.5080236 -1.5080236 -1.5048543 -1.5048543 -1.5044063 -1.5044063 -1.5021046 -1.5021046 -1.5009835 -1.5009835 -1.4991449 -1.4991449 -1.4984929 -1.4984929 -1.4968758 -1.4968758 -0.0586214 -0.0586214 0.0421263 0.0421263 0.2243909 0.2243909 0.2417052 0.2417052 0.4292635 0.4292635 0.4565784 0.4565784 0.4659337 0.4659337 0.5000355 0.5000355 0.5669734 0.5669734 0.6648325 0.6648325 0.7298901 0.7298901 0.8174757 0.8174757 0.8574159 0.8574159 1.0029767 1.0029767 1.0235548 1.0235548 1.0667953 1.0667953 1.1345785 1.1345785 1.3492057 1.3492057 1.3638954 1.3638954 1.5736087 1.5736087 1.6049015 1.6049015 1.6172492 1.6172492 1.6782820 1.6782820 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31194 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045592 -6.5045592 -6.5044881 -6.5044881 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116955 -1.5116955 -1.5103958 -1.5103958 -1.5080231 -1.5080231 -1.5048531 -1.5048531 -1.5044064 -1.5044064 -1.5021048 -1.5021048 -1.5009843 -1.5009843 -1.4991449 -1.4991449 -1.4984937 -1.4984937 -1.4968758 -1.4968758 -0.0586625 -0.0586625 0.0421292 0.0421292 0.2245308 0.2245308 0.2418433 0.2418433 0.4292244 0.4292244 0.4563342 0.4563342 0.4659186 0.4659186 0.5000255 0.5000255 0.5667817 0.5667817 0.6648485 0.6648485 0.7295998 0.7295998 0.8176497 0.8176497 0.8575607 0.8575607 1.0031021 1.0031021 1.0237099 1.0237099 1.0672189 1.0672189 1.1350753 1.1350753 1.3486812 1.3486812 1.3632753 1.3632753 1.5741077 1.5741077 1.6047842 1.6047842 1.6164193 1.6164193 1.6781204 1.6781204 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.31081 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141984 -6.5141984 -6.5119747 -6.5119747 -6.5116657 -6.5116657 -6.5045594 -6.5045594 -6.5044880 -6.5044880 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771132 -3.2771132 -3.2564173 -3.2564173 -1.5116952 -1.5116952 -1.5103970 -1.5103970 -1.5080226 -1.5080226 -1.5048520 -1.5048520 -1.5044064 -1.5044064 -1.5021050 -1.5021050 -1.5009850 -1.5009850 -1.4991450 -1.4991450 -1.4984944 -1.4984944 -1.4968759 -1.4968759 -0.0587036 -0.0587036 0.0421322 0.0421322 0.2246715 0.2246715 0.2419817 0.2419817 0.4291852 0.4291852 0.4560886 0.4560886 0.4659032 0.4659032 0.5000155 0.5000155 0.5665905 0.5665905 0.6648642 0.6648642 0.7293102 0.7293102 0.8178239 0.8178239 0.8577042 0.8577042 1.0032262 1.0032262 1.0238666 1.0238666 1.0676474 1.0676474 1.1355732 1.1355732 1.3481575 1.3481575 1.3626557 1.3626557 1.5745839 1.5745839 1.6046576 1.6046576 1.6156000 1.6156000 1.6779802 1.6779802 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30968 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116658 -6.5116658 -6.5045595 -6.5045595 -6.5044878 -6.5044878 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564173 -3.2564173 -1.5116949 -1.5116949 -1.5103983 -1.5103983 -1.5080221 -1.5080221 -1.5048509 -1.5048509 -1.5044065 -1.5044065 -1.5021053 -1.5021053 -1.5009858 -1.5009858 -1.4991450 -1.4991450 -1.4984952 -1.4984952 -1.4968760 -1.4968760 -0.0587449 -0.0587449 0.0421350 0.0421350 0.2248132 0.2248132 0.2421205 0.2421205 0.4291460 0.4291460 0.4558416 0.4558416 0.4658875 0.4658875 0.5000055 0.5000055 0.5663999 0.5663999 0.6648797 0.6648797 0.7290212 0.7290212 0.8179981 0.8179981 0.8578462 0.8578462 1.0033492 1.0033492 1.0240251 1.0240251 1.0680806 1.0680806 1.1360721 1.1360721 1.3476346 1.3476346 1.3620367 1.3620367 1.5750348 1.5750348 1.6045239 1.6045239 1.6147915 1.6147915 1.6778612 1.6778612 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30856 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116658 -6.5116658 -6.5045596 -6.5045596 -6.5044877 -6.5044877 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564173 -3.2564173 -1.5116947 -1.5116947 -1.5103995 -1.5103995 -1.5080215 -1.5080215 -1.5048498 -1.5048498 -1.5044065 -1.5044065 -1.5021055 -1.5021055 -1.5009865 -1.5009865 -1.4991450 -1.4991450 -1.4984959 -1.4984959 -1.4968760 -1.4968760 -0.0587862 -0.0587862 0.0421378 0.0421378 0.2249557 0.2249557 0.2422596 0.2422596 0.4291067 0.4291067 0.4555932 0.4555932 0.4658716 0.4658716 0.4999955 0.4999955 0.5662098 0.5662098 0.6648948 0.6648948 0.7287329 0.7287329 0.8181725 0.8181725 0.8579867 0.8579867 1.0034708 1.0034708 1.0241856 1.0241856 1.0685186 1.0685186 1.1365721 1.1365721 1.3471123 1.3471123 1.3614182 1.3614182 1.5754580 1.5754580 1.6043856 1.6043856 1.6139938 1.6139938 1.6777636 1.6777636 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30743 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142382 -6.5142382 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116658 -6.5116658 -6.5045598 -6.5045598 -6.5044876 -6.5044876 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564173 -3.2564173 -1.5116944 -1.5116944 -1.5104008 -1.5104008 -1.5080210 -1.5080210 -1.5048487 -1.5048487 -1.5044066 -1.5044066 -1.5021057 -1.5021057 -1.5009873 -1.5009873 -1.4991450 -1.4991450 -1.4984966 -1.4984966 -1.4968761 -1.4968761 -0.0588275 -0.0588275 0.0421406 0.0421406 0.2250991 0.2250991 0.2423990 0.2423990 0.4290674 0.4290674 0.4553434 0.4553434 0.4658554 0.4658554 0.4999855 0.4999855 0.5660203 0.5660203 0.6649097 0.6649097 0.7284452 0.7284452 0.8183470 0.8183470 0.8581258 0.8581258 1.0035911 1.0035911 1.0243480 1.0243480 1.0689613 1.0689613 1.1370730 1.1370730 1.3465907 1.3465907 1.3608002 1.3608002 1.5758507 1.5758507 1.6042455 1.6042455 1.6132069 1.6132069 1.6776870 1.6776870 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30631 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142383 -6.5142383 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116658 -6.5116658 -6.5045599 -6.5045599 -6.5044874 -6.5044874 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564173 -3.2564173 -1.5116941 -1.5116941 -1.5104020 -1.5104020 -1.5080205 -1.5080205 -1.5048476 -1.5048476 -1.5044066 -1.5044066 -1.5021059 -1.5021059 -1.5009880 -1.5009880 -1.4991450 -1.4991450 -1.4984974 -1.4984974 -1.4968761 -1.4968761 -0.0588690 -0.0588690 0.0421433 0.0421433 0.2252434 0.2252434 0.2425388 0.2425388 0.4290281 0.4290281 0.4550922 0.4550922 0.4658390 0.4658390 0.4999755 0.4999755 0.5658314 0.5658314 0.6649243 0.6649243 0.7281582 0.7281582 0.8185215 0.8185215 0.8582635 0.8582635 1.0037100 1.0037100 1.0245125 1.0245125 1.0694085 1.0694085 1.1375750 1.1375750 1.3460699 1.3460699 1.3601829 1.3601829 1.5762101 1.5762101 1.6041067 1.6041067 1.6124307 1.6124307 1.6776315 1.6776315 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30518 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142383 -6.5142383 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116658 -6.5116658 -6.5045601 -6.5045601 -6.5044873 -6.5044873 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564173 -3.2564173 -1.5116938 -1.5116938 -1.5104033 -1.5104033 -1.5080200 -1.5080200 -1.5048464 -1.5048464 -1.5044067 -1.5044067 -1.5021061 -1.5021061 -1.5009887 -1.5009887 -1.4991450 -1.4991450 -1.4984981 -1.4984981 -1.4968762 -1.4968762 -0.0589105 -0.0589105 0.0421460 0.0421460 0.2253886 0.2253886 0.2426789 0.2426789 0.4289887 0.4289887 0.4548397 0.4548397 0.4658222 0.4658222 0.4999654 0.4999654 0.5656431 0.5656431 0.6649386 0.6649386 0.7278720 0.7278720 0.8186961 0.8186961 0.8583998 0.8583998 1.0038275 1.0038275 1.0246792 1.0246792 1.0698603 1.0698603 1.1380781 1.1380781 1.3455496 1.3455496 1.3595662 1.3595662 1.5765331 1.5765331 1.6039728 1.6039728 1.6116649 1.6116649 1.6775968 1.6775968 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30405 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142383 -6.5142383 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045602 -6.5045602 -6.5044872 -6.5044872 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116936 -1.5116936 -1.5104045 -1.5104045 -1.5080195 -1.5080195 -1.5048453 -1.5048453 -1.5044067 -1.5044067 -1.5021064 -1.5021064 -1.5009895 -1.5009895 -1.4991450 -1.4991450 -1.4984989 -1.4984989 -1.4968762 -1.4968762 -0.0589521 -0.0589521 0.0421487 0.0421487 0.2255347 0.2255347 0.2428193 0.2428193 0.4289493 0.4289493 0.4545857 0.4545857 0.4658052 0.4658052 0.4999554 0.4999554 0.5654554 0.5654554 0.6649526 0.6649526 0.7275864 0.7275864 0.8188707 0.8188707 0.8585346 0.8585346 1.0039435 1.0039435 1.0248481 1.0248481 1.0703165 1.0703165 1.1385821 1.1385821 1.3450301 1.3450301 1.3589501 1.3589501 1.5768167 1.5768167 1.6038475 1.6038475 1.6109091 1.6109091 1.6775828 1.6775828 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30293 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142383 -6.5142383 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045603 -6.5045603 -6.5044871 -6.5044871 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116933 -1.5116933 -1.5104058 -1.5104058 -1.5080190 -1.5080190 -1.5048441 -1.5048441 -1.5044068 -1.5044068 -1.5021066 -1.5021066 -1.5009902 -1.5009902 -1.4991451 -1.4991451 -1.4984996 -1.4984996 -1.4968763 -1.4968763 -0.0589938 -0.0589938 0.0421512 0.0421512 0.2256817 0.2256817 0.2429601 0.2429601 0.4289098 0.4289098 0.4543305 0.4543305 0.4657879 0.4657879 0.4999454 0.4999454 0.5652683 0.5652683 0.6649664 0.6649664 0.7273016 0.7273016 0.8190454 0.8190454 0.8586680 0.8586680 1.0040579 1.0040579 1.0250194 1.0250194 1.0707771 1.0707771 1.1390872 1.1390872 1.3445112 1.3445112 1.3583348 1.3583348 1.5770576 1.5770576 1.6037347 1.6037347 1.6101629 1.6101629 1.6775892 1.6775892 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30180 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142383 -6.5142383 -6.5141985 -6.5141985 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045605 -6.5045605 -6.5044869 -6.5044869 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116930 -1.5116930 -1.5104071 -1.5104071 -1.5080185 -1.5080185 -1.5048430 -1.5048430 -1.5044068 -1.5044068 -1.5021068 -1.5021068 -1.5009910 -1.5009910 -1.4991451 -1.4991451 -1.4985003 -1.4985003 -1.4968763 -1.4968763 -0.0590355 -0.0590355 0.0421538 0.0421538 0.2258295 0.2258295 0.2431011 0.2431011 0.4288704 0.4288704 0.4540738 0.4540738 0.4657703 0.4657703 0.4999353 0.4999353 0.5650818 0.5650818 0.6649798 0.6649798 0.7270174 0.7270174 0.8192201 0.8192201 0.8587999 0.8587999 1.0041708 1.0041708 1.0251931 1.0251931 1.0712421 1.0712421 1.1395933 1.1395933 1.3439929 1.3439929 1.3577202 1.3577202 1.5772527 1.5772527 1.6036384 1.6036384 1.6094256 1.6094256 1.6776158 1.6776158 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.30068 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045606 -6.5045606 -6.5044868 -6.5044868 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116927 -1.5116927 -1.5104083 -1.5104083 -1.5080179 -1.5080179 -1.5048418 -1.5048418 -1.5044069 -1.5044069 -1.5021070 -1.5021070 -1.5009917 -1.5009917 -1.4991451 -1.4991451 -1.4985011 -1.4985011 -1.4968764 -1.4968764 -0.0590772 -0.0590772 0.0421563 0.0421563 0.2259782 0.2259782 0.2432425 0.2432425 0.4288309 0.4288309 0.4538159 0.4538159 0.4657525 0.4657525 0.4999253 0.4999253 0.5648959 0.5648959 0.6649930 0.6649930 0.7267341 0.7267341 0.8193948 0.8193948 0.8589304 0.8589304 1.0042821 1.0042821 1.0253694 1.0253694 1.0717114 1.0717114 1.1401005 1.1401005 1.3434752 1.3434752 1.3571063 1.3571063 1.5773991 1.5773991 1.6035624 1.6035624 1.6086966 1.6086966 1.6776622 1.6776622 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29955 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045608 -6.5045608 -6.5044867 -6.5044867 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116924 -1.5116924 -1.5104096 -1.5104096 -1.5080174 -1.5080174 -1.5048407 -1.5048407 -1.5044069 -1.5044069 -1.5021072 -1.5021072 -1.5009925 -1.5009925 -1.4991451 -1.4991451 -1.4985018 -1.4985018 -1.4968764 -1.4968764 -0.0591191 -0.0591191 0.0421587 0.0421587 0.2261278 0.2261278 0.2433841 0.2433841 0.4287914 0.4287914 0.4535566 0.4535566 0.4657343 0.4657343 0.4999152 0.4999152 0.5647107 0.5647107 0.6650059 0.6650059 0.7264514 0.7264514 0.8195695 0.8195695 0.8590595 0.8590595 1.0043917 1.0043917 1.0255482 1.0255482 1.0721848 1.0721848 1.1406086 1.1406086 1.3429582 1.3429582 1.3564933 1.3564933 1.5774940 1.5774940 1.6035107 1.6035107 1.6079752 1.6079752 1.6777281 1.6777281 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29842 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116659 -6.5116659 -6.5045609 -6.5045609 -6.5044866 -6.5044866 -5.7618521 -5.7618521 -3.3049202 -3.3049202 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116921 -1.5116921 -1.5104108 -1.5104108 -1.5080169 -1.5080169 -1.5048395 -1.5048395 -1.5044070 -1.5044070 -1.5021074 -1.5021074 -1.5009932 -1.5009932 -1.4991451 -1.4991451 -1.4985026 -1.4985026 -1.4968764 -1.4968764 -0.0591610 -0.0591610 0.0421611 0.0421611 0.2262783 0.2262783 0.2435260 0.2435260 0.4287519 0.4287519 0.4532960 0.4532960 0.4657159 0.4657159 0.4999052 0.4999052 0.5645262 0.5645262 0.6650185 0.6650185 0.7261696 0.7261696 0.8197442 0.8197442 0.8591871 0.8591871 1.0044996 1.0044996 1.0257297 1.0257297 1.0726625 1.0726625 1.1411177 1.1411177 1.3424417 1.3424417 1.3558811 1.3558811 1.5775352 1.5775352 1.6034865 1.6034865 1.6072607 1.6072607 1.6778133 1.6778133 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29730 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045610 -6.5045610 -6.5044864 -6.5044864 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116918 -1.5116918 -1.5104121 -1.5104121 -1.5080164 -1.5080164 -1.5048383 -1.5048383 -1.5044070 -1.5044070 -1.5021076 -1.5021076 -1.5009939 -1.5009939 -1.4991451 -1.4991451 -1.4985033 -1.4985033 -1.4968765 -1.4968765 -0.0592029 -0.0592029 0.0421635 0.0421635 0.2264296 0.2264296 0.2436682 0.2436682 0.4287123 0.4287123 0.4530341 0.4530341 0.4656972 0.4656972 0.4998951 0.4998951 0.5643423 0.5643423 0.6650308 0.6650308 0.7258885 0.7258885 0.8199189 0.8199189 0.8593132 0.8593132 1.0046059 1.0046059 1.0259139 1.0259139 1.0731442 1.0731442 1.1416279 1.1416279 1.3419258 1.3419258 1.3552698 1.3552698 1.5775206 1.5775206 1.6034926 1.6034926 1.6065527 1.6065527 1.6779172 1.6779172 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29617 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045612 -6.5045612 -6.5044863 -6.5044863 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116915 -1.5116915 -1.5104134 -1.5104134 -1.5080158 -1.5080158 -1.5048372 -1.5048372 -1.5044070 -1.5044070 -1.5021078 -1.5021078 -1.5009947 -1.5009947 -1.4991451 -1.4991451 -1.4985040 -1.4985040 -1.4968765 -1.4968765 -0.0592449 -0.0592449 0.0421658 0.0421658 0.2265818 0.2265818 0.2438107 0.2438107 0.4286728 0.4286728 0.4527709 0.4527709 0.4656782 0.4656782 0.4998851 0.4998851 0.5641591 0.5641591 0.6650428 0.6650428 0.7256082 0.7256082 0.8200935 0.8200935 0.8594380 0.8594380 1.0047104 1.0047104 1.0261010 1.0261010 1.0736300 1.0736300 1.1421390 1.1421390 1.3414104 1.3414104 1.3546594 1.3546594 1.5774489 1.5774489 1.6035303 1.6035303 1.6058515 1.6058515 1.6780396 1.6780396 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29505 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045613 -6.5045613 -6.5044862 -6.5044862 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116912 -1.5116912 -1.5104146 -1.5104146 -1.5080153 -1.5080153 -1.5048360 -1.5048360 -1.5044071 -1.5044071 -1.5021080 -1.5021080 -1.5009954 -1.5009954 -1.4991451 -1.4991451 -1.4985048 -1.4985048 -1.4968765 -1.4968765 -0.0592870 -0.0592870 0.0421680 0.0421680 0.2267349 0.2267349 0.2439535 0.2439535 0.4286332 0.4286332 0.4525064 0.4525064 0.4656589 0.4656589 0.4998750 0.4998750 0.5639766 0.5639766 0.6650545 0.6650545 0.7253287 0.7253287 0.8202681 0.8202681 0.8595613 0.8595613 1.0048131 1.0048131 1.0262908 1.0262908 1.0741197 1.0741197 1.1426512 1.1426512 1.3408955 1.3408955 1.3540499 1.3540499 1.5773194 1.5773194 1.6035977 1.6035977 1.6051603 1.6051603 1.6781801 1.6781801 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29392 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142384 -6.5142384 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045614 -6.5045614 -6.5044861 -6.5044861 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116909 -1.5116909 -1.5104159 -1.5104159 -1.5080148 -1.5080148 -1.5048348 -1.5048348 -1.5044071 -1.5044071 -1.5021082 -1.5021082 -1.5009962 -1.5009962 -1.4991451 -1.4991451 -1.4985055 -1.4985055 -1.4968766 -1.4968766 -0.0593291 -0.0593291 0.0421703 0.0421703 0.2268888 0.2268888 0.2440965 0.2440965 0.4285936 0.4285936 0.4522406 0.4522406 0.4656393 0.4656393 0.4998649 0.4998649 0.5637947 0.5637947 0.6650660 0.6650660 0.7250501 0.7250501 0.8204427 0.8204427 0.8596831 0.8596831 1.0049140 1.0049140 1.0264837 1.0264837 1.0746134 1.0746134 1.1431644 1.1431644 1.3403812 1.3403812 1.3534415 1.3534415 1.5771322 1.5771322 1.6036755 1.6036755 1.6044989 1.6044989 1.6783382 1.6783382 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29279 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045616 -6.5045616 -6.5044859 -6.5044859 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116906 -1.5116906 -1.5104172 -1.5104172 -1.5080142 -1.5080142 -1.5048336 -1.5048336 -1.5044072 -1.5044072 -1.5021084 -1.5021084 -1.5009969 -1.5009969 -1.4991451 -1.4991451 -1.4985063 -1.4985063 -1.4968766 -1.4968766 -0.0593712 -0.0593712 0.0421724 0.0421724 0.2270435 0.2270435 0.2442398 0.2442398 0.4285540 0.4285540 0.4519735 0.4519735 0.4656194 0.4656194 0.4998548 0.4998548 0.5636136 0.5636136 0.6650771 0.6650771 0.7247722 0.7247722 0.8206171 0.8206171 0.8598036 0.8598036 1.0050131 1.0050131 1.0266795 1.0266795 1.0751109 1.0751109 1.1436785 1.1436785 1.3398673 1.3398673 1.3528340 1.3528340 1.5768877 1.5768877 1.6035541 1.6035541 1.6040764 1.6040764 1.6785135 1.6785135 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29167 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141986 -6.5141986 -6.5119747 -6.5119747 -6.5116660 -6.5116660 -6.5045617 -6.5045617 -6.5044858 -6.5044858 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116903 -1.5116903 -1.5104185 -1.5104185 -1.5080137 -1.5080137 -1.5048324 -1.5048324 -1.5044072 -1.5044072 -1.5021085 -1.5021085 -1.5009976 -1.5009976 -1.4991451 -1.4991451 -1.4985070 -1.4985070 -1.4968766 -1.4968766 -0.0594134 -0.0594134 0.0421745 0.0421745 0.2271992 0.2271992 0.2443834 0.2443834 0.4285144 0.4285144 0.4517052 0.4517052 0.4655992 0.4655992 0.4998447 0.4998447 0.5634331 0.5634331 0.6650880 0.6650880 0.7244952 0.7244952 0.8207915 0.8207915 0.8599226 0.8599226 1.0051104 1.0051104 1.0268783 1.0268783 1.0756122 1.0756122 1.1441936 1.1441936 1.3393539 1.3393539 1.3522276 1.3522276 1.5765873 1.5765873 1.6029670 1.6029670 1.6041588 1.6041588 1.6787055 1.6787055 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29054 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045618 -6.5045618 -6.5044857 -6.5044857 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116900 -1.5116900 -1.5104197 -1.5104197 -1.5080132 -1.5080132 -1.5048313 -1.5048313 -1.5044072 -1.5044072 -1.5021087 -1.5021087 -1.5009984 -1.5009984 -1.4991452 -1.4991452 -1.4985077 -1.4985077 -1.4968766 -1.4968766 -0.0594556 -0.0594556 0.0421766 0.0421766 0.2273556 0.2273556 0.2445271 0.2445271 0.4284748 0.4284748 0.4514356 0.4514356 0.4655787 0.4655787 0.4998347 0.4998347 0.5632534 0.5632534 0.6650985 0.6650985 0.7242190 0.7242190 0.8209659 0.8209659 0.8600401 0.8600401 1.0052057 1.0052057 1.0270802 1.0270802 1.0761173 1.0761173 1.1447097 1.1447097 1.3388409 1.3388409 1.3516224 1.3516224 1.5762327 1.5762327 1.6022891 1.6022891 1.6043698 1.6043698 1.6789139 1.6789139 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28941 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045620 -6.5045620 -6.5044856 -6.5044856 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116897 -1.5116897 -1.5104210 -1.5104210 -1.5080126 -1.5080126 -1.5048301 -1.5048301 -1.5044073 -1.5044073 -1.5021089 -1.5021089 -1.5009991 -1.5009991 -1.4991452 -1.4991452 -1.4985085 -1.4985085 -1.4968767 -1.4968767 -0.0594979 -0.0594979 0.0421786 0.0421786 0.2275130 0.2275130 0.2446712 0.2446712 0.4284352 0.4284352 0.4511648 0.4511648 0.4655579 0.4655579 0.4998246 0.4998246 0.5630744 0.5630744 0.6651088 0.6651088 0.7239437 0.7239437 0.8211401 0.8211401 0.8601563 0.8601563 1.0052993 1.0052993 1.0272852 1.0272852 1.0766261 1.0766261 1.1452268 1.1452268 1.3383284 1.3383284 1.3510183 1.3510183 1.5758261 1.5758261 1.6015962 1.6015962 1.6046319 1.6046319 1.6791382 1.6791382 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28829 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045621 -6.5045621 -6.5044854 -6.5044854 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116894 -1.5116894 -1.5104223 -1.5104223 -1.5080121 -1.5080121 -1.5048289 -1.5048289 -1.5044073 -1.5044073 -1.5021091 -1.5021091 -1.5009999 -1.5009999 -1.4991452 -1.4991452 -1.4985092 -1.4985092 -1.4968767 -1.4968767 -0.0595402 -0.0595402 0.0421805 0.0421805 0.2276711 0.2276711 0.2448154 0.2448154 0.4283956 0.4283956 0.4508927 0.4508927 0.4655368 0.4655368 0.4998145 0.4998145 0.5628961 0.5628961 0.6651188 0.6651188 0.7236692 0.7236692 0.8213142 0.8213142 0.8602710 0.8602710 1.0053909 1.0053909 1.0274934 1.0274934 1.0771386 1.0771386 1.1457449 1.1457449 1.3378162 1.3378162 1.3504154 1.3504154 1.5753701 1.5753701 1.6008969 1.6008969 1.6049342 1.6049342 1.6793779 1.6793779 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28716 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142385 -6.5142385 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045622 -6.5045622 -6.5044853 -6.5044853 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116890 -1.5116890 -1.5104236 -1.5104236 -1.5080115 -1.5080115 -1.5048277 -1.5048277 -1.5044073 -1.5044073 -1.5021093 -1.5021093 -1.5010006 -1.5010006 -1.4991452 -1.4991452 -1.4985099 -1.4985099 -1.4968767 -1.4968767 -0.0595825 -0.0595825 0.0421825 0.0421825 0.2278301 0.2278301 0.2449599 0.2449599 0.4283560 0.4283560 0.4506194 0.4506194 0.4655155 0.4655155 0.4998044 0.4998044 0.5627185 0.5627185 0.6651285 0.6651285 0.7233956 0.7233956 0.8214883 0.8214883 0.8603843 0.8603843 1.0054806 1.0054806 1.0277049 1.0277049 1.0776546 1.0776546 1.1462640 1.1462640 1.3373044 1.3373044 1.3498137 1.3498137 1.5748675 1.5748675 1.6001932 1.6001932 1.6052727 1.6052727 1.6796325 1.6796325 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28604 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045624 -6.5045624 -6.5044852 -6.5044852 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116887 -1.5116887 -1.5104248 -1.5104248 -1.5080110 -1.5080110 -1.5048264 -1.5048264 -1.5044074 -1.5044074 -1.5021094 -1.5021094 -1.5010013 -1.5010013 -1.4991452 -1.4991452 -1.4985107 -1.4985107 -1.4968767 -1.4968767 -0.0596249 -0.0596249 0.0421843 0.0421843 0.2279900 0.2279900 0.2451046 0.2451046 0.4283164 0.4283164 0.4503449 0.4503449 0.4654938 0.4654938 0.4997943 0.4997943 0.5625417 0.5625417 0.6651379 0.6651379 0.7231229 0.7231229 0.8216622 0.8216622 0.8604961 0.8604961 1.0055685 1.0055685 1.0279195 1.0279195 1.0781742 1.0781742 1.1467840 1.1467840 1.3367929 1.3367929 1.3492133 1.3492133 1.5743213 1.5743213 1.5994852 1.5994852 1.6056444 1.6056444 1.6799017 1.6799017 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28491 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116661 -6.5116661 -6.5045625 -6.5045625 -6.5044851 -6.5044851 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116884 -1.5116884 -1.5104261 -1.5104261 -1.5080104 -1.5080104 -1.5048252 -1.5048252 -1.5044074 -1.5044074 -1.5021096 -1.5021096 -1.5010021 -1.5010021 -1.4991452 -1.4991452 -1.4985114 -1.4985114 -1.4968767 -1.4968767 -0.0596673 -0.0596673 0.0421861 0.0421861 0.2281507 0.2281507 0.2452495 0.2452495 0.4282768 0.4282768 0.4500692 0.4500692 0.4654718 0.4654718 0.4997842 0.4997842 0.5623656 0.5623656 0.6651471 0.6651471 0.7228511 0.7228511 0.8218359 0.8218359 0.8606065 0.8606065 1.0056544 1.0056544 1.0281375 1.0281375 1.0786973 1.0786973 1.1473050 1.1473050 1.3362817 1.3362817 1.3486142 1.3486142 1.5737344 1.5737344 1.5987730 1.5987730 1.6060469 1.6060469 1.6801850 1.6801850 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28378 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116662 -6.5116662 -6.5045626 -6.5045626 -6.5044849 -6.5044849 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116881 -1.5116881 -1.5104274 -1.5104274 -1.5080099 -1.5080099 -1.5048240 -1.5048240 -1.5044074 -1.5044074 -1.5021098 -1.5021098 -1.5010028 -1.5010028 -1.4991452 -1.4991452 -1.4985121 -1.4985121 -1.4968767 -1.4968767 -0.0597097 -0.0597097 0.0421879 0.0421879 0.2283122 0.2283122 0.2453947 0.2453947 0.4282372 0.4282372 0.4497923 0.4497923 0.4654495 0.4654495 0.4997741 0.4997741 0.5621903 0.5621903 0.6651559 0.6651559 0.7225801 0.7225801 0.8220096 0.8220096 0.8607155 0.8607155 1.0057384 1.0057384 1.0283587 1.0283587 1.0792238 1.0792238 1.1478269 1.1478269 1.3357708 1.3357708 1.3480166 1.3480166 1.5731098 1.5731098 1.5980563 1.5980563 1.6064780 1.6064780 1.6804819 1.6804819 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28266 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116662 -6.5116662 -6.5045628 -6.5045628 -6.5044848 -6.5044848 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116877 -1.5116877 -1.5104287 -1.5104287 -1.5080093 -1.5080093 -1.5048228 -1.5048228 -1.5044074 -1.5044074 -1.5021100 -1.5021100 -1.5010035 -1.5010035 -1.4991452 -1.4991452 -1.4985129 -1.4985129 -1.4968767 -1.4968767 -0.0597521 -0.0597521 0.0421896 0.0421896 0.2284745 0.2284745 0.2455400 0.2455400 0.4281976 0.4281976 0.4495143 0.4495143 0.4654269 0.4654269 0.4997639 0.4997639 0.5620157 0.5620157 0.6651644 0.6651644 0.7223101 0.7223101 0.8221830 0.8221830 0.8608231 0.8608231 1.0058205 1.0058205 1.0285833 1.0285833 1.0797537 1.0797537 1.1483498 1.1483498 1.3352602 1.3352602 1.3474203 1.3474203 1.5724504 1.5724504 1.5973349 1.5973349 1.6069355 1.6069355 1.6807919 1.6807919 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28153 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141987 -6.5141987 -6.5119747 -6.5119747 -6.5116662 -6.5116662 -6.5045629 -6.5045629 -6.5044847 -6.5044847 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116874 -1.5116874 -1.5104300 -1.5104300 -1.5080088 -1.5080088 -1.5048216 -1.5048216 -1.5044075 -1.5044075 -1.5021101 -1.5021101 -1.5010043 -1.5010043 -1.4991452 -1.4991452 -1.4985136 -1.4985136 -1.4968767 -1.4968767 -0.0597946 -0.0597946 0.0421912 0.0421912 0.2286377 0.2286377 0.2456855 0.2456855 0.4281580 0.4281580 0.4492350 0.4492350 0.4654040 0.4654040 0.4997538 0.4997538 0.5618419 0.5618419 0.6651727 0.6651727 0.7220410 0.7220410 0.8223564 0.8223564 0.8609293 0.8609293 1.0059007 1.0059007 1.0288112 1.0288112 1.0802870 1.0802870 1.1488737 1.1488737 1.3347498 1.3347498 1.3468255 1.3468255 1.5717590 1.5717590 1.5966086 1.5966086 1.6074171 1.6074171 1.6811148 1.6811148 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28041 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141988 -6.5141988 -6.5119747 -6.5119747 -6.5116662 -6.5116662 -6.5045630 -6.5045630 -6.5044846 -6.5044846 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116871 -1.5116871 -1.5104312 -1.5104312 -1.5080082 -1.5080082 -1.5048203 -1.5048203 -1.5044075 -1.5044075 -1.5021103 -1.5021103 -1.5010050 -1.5010050 -1.4991452 -1.4991452 -1.4985143 -1.4985143 -1.4968767 -1.4968767 -0.0598371 -0.0598371 0.0421928 0.0421928 0.2288017 0.2288017 0.2458312 0.2458312 0.4281185 0.4281185 0.4489546 0.4489546 0.4653808 0.4653808 0.4997437 0.4997437 0.5616689 0.5616689 0.6651806 0.6651806 0.7217729 0.7217729 0.8225295 0.8225295 0.8610341 0.8610341 1.0059790 1.0059790 1.0290425 1.0290425 1.0808235 1.0808235 1.1493985 1.1493985 1.3342395 1.3342395 1.3462323 1.3462323 1.5710381 1.5710381 1.5958771 1.5958771 1.6079211 1.6079211 1.6814499 1.6814499 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27928 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142386 -6.5142386 -6.5141988 -6.5141988 -6.5119747 -6.5119747 -6.5116662 -6.5116662 -6.5045632 -6.5045632 -6.5044845 -6.5044845 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116867 -1.5116867 -1.5104325 -1.5104325 -1.5080076 -1.5080076 -1.5048191 -1.5048191 -1.5044075 -1.5044075 -1.5021105 -1.5021105 -1.5010057 -1.5010057 -1.4991452 -1.4991452 -1.4985151 -1.4985151 -1.4968767 -1.4968767 -0.0598796 -0.0598796 0.0421944 0.0421944 0.2289665 0.2289665 0.2459771 0.2459771 0.4280789 0.4280789 0.4486730 0.4486730 0.4653573 0.4653573 0.4997336 0.4997336 0.5614966 0.5614966 0.6651883 0.6651883 0.7215056 0.7215056 0.8227025 0.8227025 0.8611374 0.8611374 1.0060553 1.0060553 1.0292772 1.0292772 1.0813633 1.0813633 1.1499242 1.1499242 1.3337294 1.3337294 1.3456406 1.3456406 1.5702902 1.5702902 1.5951403 1.5951403 1.6084454 1.6084454 1.6817970 1.6817970 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27815 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116662 -6.5116662 -6.5045633 -6.5045633 -6.5044843 -6.5044843 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116864 -1.5116864 -1.5104338 -1.5104338 -1.5080071 -1.5080071 -1.5048179 -1.5048179 -1.5044075 -1.5044075 -1.5021106 -1.5021106 -1.5010065 -1.5010065 -1.4991452 -1.4991452 -1.4985158 -1.4985158 -1.4968767 -1.4968767 -0.0599221 -0.0599221 0.0421959 0.0421959 0.2291321 0.2291321 0.2461232 0.2461232 0.4280394 0.4280394 0.4483903 0.4483903 0.4653335 0.4653335 0.4997235 0.4997235 0.5613252 0.5613252 0.6651957 0.6651957 0.7212394 0.7212394 0.8228753 0.8228753 0.8612394 0.8612394 1.0061298 1.0061298 1.0295153 1.0295153 1.0819063 1.0819063 1.1504509 1.1504509 1.3332194 1.3332194 1.3450505 1.3450505 1.5695176 1.5695176 1.5943982 1.5943982 1.6089884 1.6089884 1.6821556 1.6821556 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27703 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045634 -6.5045634 -6.5044842 -6.5044842 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116861 -1.5116861 -1.5104351 -1.5104351 -1.5080065 -1.5080065 -1.5048166 -1.5048166 -1.5044076 -1.5044076 -1.5021108 -1.5021108 -1.5010072 -1.5010072 -1.4991452 -1.4991452 -1.4985165 -1.4985165 -1.4968767 -1.4968767 -0.0599647 -0.0599647 0.0421973 0.0421973 0.2292985 0.2292985 0.2462695 0.2462695 0.4279999 0.4279999 0.4481065 0.4481065 0.4653094 0.4653094 0.4997134 0.4997134 0.5611545 0.5611545 0.6652028 0.6652028 0.7209740 0.7209740 0.8230479 0.8230479 0.8613399 0.8613399 1.0062024 1.0062024 1.0297567 1.0297567 1.0824525 1.0824525 1.1509786 1.1509786 1.3327095 1.3327095 1.3444621 1.3444621 1.5687223 1.5687223 1.5936506 1.5936506 1.6095485 1.6095485 1.6825252 1.6825252 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27590 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045636 -6.5045636 -6.5044841 -6.5044841 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116857 -1.5116857 -1.5104364 -1.5104364 -1.5080060 -1.5080060 -1.5048154 -1.5048154 -1.5044076 -1.5044076 -1.5021109 -1.5021109 -1.5010079 -1.5010079 -1.4991452 -1.4991452 -1.4985172 -1.4985172 -1.4968767 -1.4968767 -0.0600072 -0.0600072 0.0421987 0.0421987 0.2294657 0.2294657 0.2464159 0.2464159 0.4279603 0.4279603 0.4478216 0.4478216 0.4652849 0.4652849 0.4997032 0.4997032 0.5609846 0.5609846 0.6652096 0.6652096 0.7207097 0.7207097 0.8232203 0.8232203 0.8614391 0.8614391 1.0062731 1.0062731 1.0300016 1.0300016 1.0830017 1.0830017 1.1515072 1.1515072 1.3321997 1.3321997 1.3438755 1.3438755 1.5679063 1.5679063 1.5928975 1.5928975 1.6101241 1.6101241 1.6829056 1.6829056 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27477 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045637 -6.5045637 -6.5044840 -6.5044840 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116854 -1.5116854 -1.5104377 -1.5104377 -1.5080054 -1.5080054 -1.5048142 -1.5048142 -1.5044076 -1.5044076 -1.5021111 -1.5021111 -1.5010086 -1.5010086 -1.4991452 -1.4991452 -1.4985180 -1.4985180 -1.4968767 -1.4968767 -0.0600498 -0.0600498 0.0422001 0.0422001 0.2296337 0.2296337 0.2465625 0.2465625 0.4279209 0.4279209 0.4475355 0.4475355 0.4652602 0.4652602 0.4996931 0.4996931 0.5608155 0.5608155 0.6652161 0.6652161 0.7204463 0.7204463 0.8233925 0.8233925 0.8615369 0.8615369 1.0063420 1.0063420 1.0302499 1.0302499 1.0835540 1.0835540 1.1520367 1.1520367 1.3316899 1.3316899 1.3432906 1.3432906 1.5670713 1.5670713 1.5921389 1.5921389 1.6107140 1.6107140 1.6832962 1.6832962 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27365 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045638 -6.5045638 -6.5044838 -6.5044838 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116850 -1.5116850 -1.5104389 -1.5104389 -1.5080048 -1.5080048 -1.5048129 -1.5048129 -1.5044076 -1.5044076 -1.5021112 -1.5021112 -1.5010094 -1.5010094 -1.4991452 -1.4991452 -1.4985187 -1.4985187 -1.4968767 -1.4968767 -0.0600924 -0.0600924 0.0422014 0.0422014 0.2298025 0.2298025 0.2467092 0.2467092 0.4278814 0.4278814 0.4472484 0.4472484 0.4652351 0.4652351 0.4996830 0.4996830 0.5606472 0.5606472 0.6652223 0.6652223 0.7201839 0.7201839 0.8235645 0.8235645 0.8616332 0.8616332 1.0064091 1.0064091 1.0305017 1.0305017 1.0841094 1.0841094 1.1525671 1.1525671 1.3311800 1.3311800 1.3427076 1.3427076 1.5662190 1.5662190 1.5913748 1.5913748 1.6113169 1.6113169 1.6836968 1.6836968 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27252 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045639 -6.5045639 -6.5044837 -6.5044837 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116847 -1.5116847 -1.5104402 -1.5104402 -1.5080043 -1.5080043 -1.5048117 -1.5048117 -1.5044076 -1.5044076 -1.5021114 -1.5021114 -1.5010101 -1.5010101 -1.4991452 -1.4991452 -1.4985194 -1.4985194 -1.4968767 -1.4968767 -0.0601349 -0.0601349 0.0422026 0.0422026 0.2299722 0.2299722 0.2468561 0.2468561 0.4278420 0.4278420 0.4469602 0.4469602 0.4652098 0.4652098 0.4996728 0.4996728 0.5604797 0.5604797 0.6652282 0.6652282 0.7199224 0.7199224 0.8237363 0.8237363 0.8617282 0.8617282 1.0064743 1.0064743 1.0307568 1.0307568 1.0846677 1.0846677 1.1530984 1.1530984 1.3306701 1.3306701 1.3421265 1.3421265 1.5653507 1.5653507 1.5906052 1.5906052 1.6119317 1.6119317 1.6841069 1.6841069 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 86 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27140 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142387 -6.5142387 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045641 -6.5045641 -6.5044836 -6.5044836 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116843 -1.5116843 -1.5104415 -1.5104415 -1.5080037 -1.5080037 -1.5048104 -1.5048104 -1.5044077 -1.5044077 -1.5021115 -1.5021115 -1.5010108 -1.5010108 -1.4991452 -1.4991452 -1.4985201 -1.4985201 -1.4968767 -1.4968767 -0.0601775 -0.0601775 0.0422038 0.0422038 0.2301426 0.2301426 0.2470031 0.2470031 0.4278026 0.4278026 0.4466709 0.4466709 0.4651841 0.4651841 0.4996627 0.4996627 0.5603131 0.5603131 0.6652338 0.6652338 0.7196620 0.7196620 0.8239079 0.8239079 0.8618218 0.8618218 1.0065377 1.0065377 1.0310153 1.0310153 1.0852289 1.0852289 1.1536307 1.1536307 1.3301601 1.3301601 1.3415473 1.3415473 1.5644677 1.5644677 1.5898302 1.5898302 1.6125573 1.6125573 1.6845263 1.6845263 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27027 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116663 -6.5116663 -6.5045642 -6.5045642 -6.5044835 -6.5044835 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116840 -1.5116840 -1.5104428 -1.5104428 -1.5080031 -1.5080031 -1.5048092 -1.5048092 -1.5044077 -1.5044077 -1.5021117 -1.5021117 -1.5010115 -1.5010115 -1.4991452 -1.4991452 -1.4985209 -1.4985209 -1.4968766 -1.4968766 -0.0602201 -0.0602201 0.0422050 0.0422050 0.2303137 0.2303137 0.2471503 0.2471503 0.4277632 0.4277632 0.4463805 0.4463805 0.4651581 0.4651581 0.4996526 0.4996526 0.5601472 0.5601472 0.6652392 0.6652392 0.7194026 0.7194026 0.8240792 0.8240792 0.8619140 0.8619140 1.0065993 1.0065993 1.0312773 1.0312773 1.0857930 1.0857930 1.1541639 1.1541639 1.3296500 1.3296500 1.3409701 1.3409701 1.5635714 1.5635714 1.5890499 1.5890499 1.6131930 1.6131930 1.6849545 1.6849545 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26914 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141988 -6.5141988 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045643 -6.5045643 -6.5044834 -6.5044834 -5.7618521 -5.7618521 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116836 -1.5116836 -1.5104441 -1.5104441 -1.5080025 -1.5080025 -1.5048079 -1.5048079 -1.5044077 -1.5044077 -1.5021118 -1.5021118 -1.5010123 -1.5010123 -1.4991452 -1.4991452 -1.4985216 -1.4985216 -1.4968766 -1.4968766 -0.0602627 -0.0602627 0.0422060 0.0422060 0.2304857 0.2304857 0.2472975 0.2472975 0.4277238 0.4277238 0.4460891 0.4460891 0.4651318 0.4651318 0.4996424 0.4996424 0.5599822 0.5599822 0.6652442 0.6652442 0.7191441 0.7191441 0.8242503 0.8242503 0.8620048 0.8620048 1.0066592 1.0066592 1.0315426 1.0315426 1.0863600 1.0863600 1.1546979 1.1546979 1.3291396 1.3291396 1.3403950 1.3403950 1.5626628 1.5626628 1.5882643 1.5882643 1.6138377 1.6138377 1.6853913 1.6853913 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26802 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045644 -6.5045644 -6.5044832 -6.5044832 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116832 -1.5116832 -1.5104454 -1.5104454 -1.5080020 -1.5080020 -1.5048066 -1.5048066 -1.5044077 -1.5044077 -1.5021119 -1.5021119 -1.5010130 -1.5010130 -1.4991452 -1.4991452 -1.4985223 -1.4985223 -1.4968766 -1.4968766 -0.0603052 -0.0603052 0.0422071 0.0422071 0.2306584 0.2306584 0.2474449 0.2474449 0.4276845 0.4276845 0.4457967 0.4457967 0.4651052 0.4651052 0.4996323 0.4996323 0.5598180 0.5598180 0.6652490 0.6652490 0.7188867 0.7188867 0.8244211 0.8244211 0.8620943 0.8620943 1.0067173 1.0067173 1.0318113 1.0318113 1.0869298 1.0869298 1.1552329 1.1552329 1.3286291 1.3286291 1.3398220 1.3398220 1.5617428 1.5617428 1.5874735 1.5874735 1.6144909 1.6144909 1.6858363 1.6858363 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26689 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045646 -6.5045646 -6.5044831 -6.5044831 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116829 -1.5116829 -1.5104467 -1.5104467 -1.5080014 -1.5080014 -1.5048054 -1.5048054 -1.5044077 -1.5044077 -1.5021121 -1.5021121 -1.5010137 -1.5010137 -1.4991452 -1.4991452 -1.4985230 -1.4985230 -1.4968766 -1.4968766 -0.0603478 -0.0603478 0.0422081 0.0422081 0.2308319 0.2308319 0.2475925 0.2475925 0.4276452 0.4276452 0.4455033 0.4455033 0.4650783 0.4650783 0.4996222 0.4996222 0.5596547 0.5596547 0.6652534 0.6652534 0.7186303 0.7186303 0.8245917 0.8245917 0.8621824 0.8621824 1.0067737 1.0067737 1.0320834 1.0320834 1.0875023 1.0875023 1.1557688 1.1557688 1.3281183 1.3281183 1.3392512 1.3392512 1.5608124 1.5608124 1.5866777 1.5866777 1.6151517 1.6151517 1.6862892 1.6862892 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26577 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045647 -6.5045647 -6.5044830 -6.5044830 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116825 -1.5116825 -1.5104480 -1.5104480 -1.5080008 -1.5080008 -1.5048041 -1.5048041 -1.5044077 -1.5044077 -1.5021122 -1.5021122 -1.5010144 -1.5010144 -1.4991452 -1.4991452 -1.4985237 -1.4985237 -1.4968765 -1.4968765 -0.0603904 -0.0603904 0.0422090 0.0422090 0.2310062 0.2310062 0.2477401 0.2477401 0.4276059 0.4276059 0.4452088 0.4452088 0.4650511 0.4650511 0.4996120 0.4996120 0.5594922 0.5594922 0.6652576 0.6652576 0.7183750 0.7183750 0.8247620 0.8247620 0.8622691 0.8622691 1.0068285 1.0068285 1.0323588 1.0323588 1.0880776 1.0880776 1.1563055 1.1563055 1.3276073 1.3276073 1.3386826 1.3386826 1.5598723 1.5598723 1.5858769 1.5858769 1.6158196 1.6158196 1.6867497 1.6867497 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26464 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045648 -6.5045648 -6.5044829 -6.5044829 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116821 -1.5116821 -1.5104493 -1.5104493 -1.5080002 -1.5080002 -1.5048028 -1.5048028 -1.5044077 -1.5044077 -1.5021123 -1.5021123 -1.5010151 -1.5010151 -1.4991452 -1.4991452 -1.4985244 -1.4985244 -1.4968765 -1.4968765 -0.0604329 -0.0604329 0.0422099 0.0422099 0.2311813 0.2311813 0.2478878 0.2478878 0.4275667 0.4275667 0.4449134 0.4449134 0.4650236 0.4650236 0.4996019 0.4996019 0.5593305 0.5593305 0.6652615 0.6652615 0.7181207 0.7181207 0.8249321 0.8249321 0.8623545 0.8623545 1.0068816 1.0068816 1.0326376 1.0326376 1.0886555 1.0886555 1.1568432 1.1568432 1.3270958 1.3270958 1.3381163 1.3381163 1.5589234 1.5589234 1.5850713 1.5850713 1.6164939 1.6164939 1.6872175 1.6872175 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26351 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142388 -6.5142388 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116664 -6.5116664 -6.5045649 -6.5045649 -6.5044828 -6.5044828 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116818 -1.5116818 -1.5104505 -1.5104505 -1.5079997 -1.5079997 -1.5048016 -1.5048016 -1.5044078 -1.5044078 -1.5021125 -1.5021125 -1.5010159 -1.5010159 -1.4991451 -1.4991451 -1.4985252 -1.4985252 -1.4968765 -1.4968765 -0.0604755 -0.0604755 0.0422107 0.0422107 0.2313571 0.2313571 0.2480356 0.2480356 0.4275275 0.4275275 0.4446169 0.4446169 0.4649958 0.4649958 0.4995917 0.4995917 0.5591696 0.5591696 0.6652651 0.6652651 0.7178674 0.7178674 0.8251019 0.8251019 0.8624385 0.8624385 1.0069330 1.0069330 1.0329197 1.0329197 1.0892361 1.0892361 1.1573817 1.1573817 1.3265841 1.3265841 1.3375524 1.3375524 1.5579663 1.5579663 1.5842611 1.5842611 1.6171743 1.6171743 1.6876923 1.6876923 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26239 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116665 -6.5116665 -6.5045651 -6.5045651 -6.5044826 -6.5044826 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116814 -1.5116814 -1.5104518 -1.5104518 -1.5079991 -1.5079991 -1.5048003 -1.5048003 -1.5044078 -1.5044078 -1.5021126 -1.5021126 -1.5010166 -1.5010166 -1.4991451 -1.4991451 -1.4985259 -1.4985259 -1.4968764 -1.4968764 -0.0605180 -0.0605180 0.0422115 0.0422115 0.2315336 0.2315336 0.2481835 0.2481835 0.4274883 0.4274883 0.4443195 0.4443195 0.4649676 0.4649676 0.4995816 0.4995816 0.5590096 0.5590096 0.6652684 0.6652684 0.7176152 0.7176152 0.8252714 0.8252714 0.8625212 0.8625212 1.0069829 1.0069829 1.0332051 1.0332051 1.0898193 1.0898193 1.1579211 1.1579211 1.3260719 1.3260719 1.3369909 1.3369909 1.5570015 1.5570015 1.5834462 1.5834462 1.6178601 1.6178601 1.6881739 1.6881739 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26126 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116665 -6.5116665 -6.5045652 -6.5045652 -6.5044825 -6.5044825 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116810 -1.5116810 -1.5104531 -1.5104531 -1.5079985 -1.5079985 -1.5047990 -1.5047990 -1.5044078 -1.5044078 -1.5021127 -1.5021127 -1.5010173 -1.5010173 -1.4991451 -1.4991451 -1.4985266 -1.4985266 -1.4968764 -1.4968764 -0.0605605 -0.0605605 0.0422122 0.0422122 0.2317109 0.2317109 0.2483315 0.2483315 0.4274492 0.4274492 0.4440212 0.4440212 0.4649392 0.4649392 0.4995715 0.4995715 0.5588505 0.5588505 0.6652714 0.6652714 0.7173641 0.7173641 0.8254406 0.8254406 0.8626025 0.8626025 1.0070311 1.0070311 1.0334938 1.0334938 1.0904050 1.0904050 1.1584614 1.1584614 1.3255592 1.3255592 1.3364319 1.3364319 1.5560297 1.5560297 1.5826269 1.5826269 1.6185510 1.6185510 1.6886619 1.6886619 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8501.710 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26014 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116665 -6.5116665 -6.5045653 -6.5045653 -6.5044824 -6.5044824 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116807 -1.5116807 -1.5104544 -1.5104544 -1.5079979 -1.5079979 -1.5047977 -1.5047977 -1.5044078 -1.5044078 -1.5021128 -1.5021128 -1.5010180 -1.5010180 -1.4991451 -1.4991451 -1.4985273 -1.4985273 -1.4968764 -1.4968764 -0.0606030 -0.0606030 0.0422129 0.0422129 0.2318889 0.2318889 0.2484796 0.2484796 0.4274101 0.4274101 0.4437219 0.4437219 0.4649104 0.4649104 0.4995613 0.4995613 0.5586922 0.5586922 0.6652742 0.6652742 0.7171140 0.7171140 0.8256095 0.8256095 0.8626825 0.8626825 1.0070779 1.0070779 1.0337857 1.0337857 1.0909933 1.0909933 1.1590025 1.1590025 1.3250461 1.3250461 1.3358754 1.3358754 1.5550514 1.5550514 1.5818034 1.5818034 1.6192467 1.6192467 1.6891562 1.6891562 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25901 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119746 -6.5119746 -6.5116665 -6.5116665 -6.5045654 -6.5045654 -6.5044823 -6.5044823 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116803 -1.5116803 -1.5104557 -1.5104557 -1.5079973 -1.5079973 -1.5047964 -1.5047964 -1.5044078 -1.5044078 -1.5021129 -1.5021129 -1.5010187 -1.5010187 -1.4991451 -1.4991451 -1.4985280 -1.4985280 -1.4968763 -1.4968763 -0.0606455 -0.0606455 0.0422135 0.0422135 0.2320677 0.2320677 0.2486278 0.2486278 0.4273711 0.4273711 0.4434217 0.4434217 0.4648813 0.4648813 0.4995512 0.4995512 0.5585347 0.5585347 0.6652766 0.6652766 0.7168650 0.7168650 0.8257782 0.8257782 0.8627611 0.8627611 1.0071231 1.0071231 1.0340808 1.0340808 1.0915840 1.0915840 1.1595445 1.1595445 1.3245324 1.3245324 1.3353215 1.3353215 1.5540671 1.5540671 1.5809756 1.5809756 1.6199466 1.6199466 1.6896565 1.6896565 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25788 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119745 -6.5119745 -6.5116665 -6.5116665 -6.5045656 -6.5045656 -6.5044822 -6.5044822 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116799 -1.5116799 -1.5104570 -1.5104570 -1.5079967 -1.5079967 -1.5047951 -1.5047951 -1.5044078 -1.5044078 -1.5021130 -1.5021130 -1.5010194 -1.5010194 -1.4991451 -1.4991451 -1.4985287 -1.4985287 -1.4968763 -1.4968763 -0.0606879 -0.0606879 0.0422141 0.0422141 0.2322472 0.2322472 0.2487760 0.2487760 0.4273321 0.4273321 0.4431205 0.4431205 0.4648520 0.4648520 0.4995411 0.4995411 0.5583781 0.5583781 0.6652788 0.6652788 0.7166171 0.7166171 0.8259465 0.8259465 0.8628384 0.8628384 1.0071669 1.0071669 1.0343792 1.0343792 1.0921772 1.0921772 1.1600874 1.1600874 1.3240182 1.3240182 1.3347702 1.3347702 1.5530771 1.5530771 1.5801439 1.5801439 1.6206506 1.6206506 1.6901625 1.6901625 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25676 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119745 -6.5119745 -6.5116665 -6.5116665 -6.5045657 -6.5045657 -6.5044821 -6.5044821 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116795 -1.5116795 -1.5104583 -1.5104583 -1.5079961 -1.5079961 -1.5047939 -1.5047939 -1.5044078 -1.5044078 -1.5021132 -1.5021132 -1.5010201 -1.5010201 -1.4991451 -1.4991451 -1.4985294 -1.4985294 -1.4968762 -1.4968762 -0.0607303 -0.0607303 0.0422146 0.0422146 0.2324274 0.2324274 0.2489243 0.2489243 0.4272932 0.4272932 0.4428185 0.4428185 0.4648223 0.4648223 0.4995309 0.4995309 0.5582224 0.5582224 0.6652806 0.6652806 0.7163702 0.7163702 0.8261145 0.8261145 0.8629144 0.8629144 1.0072092 1.0072092 1.0346807 1.0346807 1.0927729 1.0927729 1.1606311 1.1606311 1.3235033 1.3235033 1.3342216 1.3342216 1.5520819 1.5520819 1.5793083 1.5793083 1.6213583 1.6213583 1.6906741 1.6906741 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25563 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142389 -6.5142389 -6.5141989 -6.5141989 -6.5119745 -6.5119745 -6.5116665 -6.5116665 -6.5045658 -6.5045658 -6.5044819 -6.5044819 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771133 -3.2771133 -3.2564172 -3.2564172 -1.5116791 -1.5116791 -1.5104596 -1.5104596 -1.5079956 -1.5079956 -1.5047926 -1.5047926 -1.5044078 -1.5044078 -1.5021133 -1.5021133 -1.5010208 -1.5010208 -1.4991451 -1.4991451 -1.4985301 -1.4985301 -1.4968762 -1.4968762 -0.0607727 -0.0607727 0.0422150 0.0422150 0.2326084 0.2326084 0.2490726 0.2490726 0.4272542 0.4272542 0.4425155 0.4425155 0.4647923 0.4647923 0.4995208 0.4995208 0.5580676 0.5580676 0.6652822 0.6652822 0.7161245 0.7161245 0.8262822 0.8262822 0.8629891 0.8629891 1.0072500 1.0072500 1.0349854 1.0349854 1.0933709 1.0933709 1.1611756 1.1611756 1.3229879 1.3229879 1.3336758 1.3336758 1.5510817 1.5510817 1.5784689 1.5784689 1.6220695 1.6220695 1.6911909 1.6911909 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3548.189 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25450 0.50000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142391 -6.5142391 -6.5141992 -6.5141992 -6.5119766 -6.5119766 -6.5116700 -6.5116700 -6.5045694 -6.5045694 -6.5044865 -6.5044865 -5.7618523 -5.7618523 -3.3049204 -3.3049204 -3.2771142 -3.2771142 -3.2564186 -3.2564186 -1.5116790 -1.5116790 -1.5104897 -1.5104897 -1.5079951 -1.5079951 -1.5047972 -1.5047972 -1.5044118 -1.5044118 -1.5021281 -1.5021281 -1.5010477 -1.5010477 -1.4991922 -1.4991922 -1.4985849 -1.4985849 -1.4969032 -1.4969032 -0.0608152 -0.0608152 0.0422151 0.0422151 0.2327898 0.2327898 0.2492207 0.2492207 0.4272131 0.4272131 0.4422111 0.4422111 0.4647615 0.4647615 0.4994961 0.4994961 0.5579102 0.5579102 0.6652798 0.6652798 0.7158772 0.7158772 0.8264492 0.8264492 0.8630607 0.8630607 1.0072895 1.0072895 1.0352928 1.0352928 1.0939702 1.0939702 1.1617210 1.1617210 1.3224700 1.3224700 1.3331265 1.3331265 1.5500730 1.5500730 1.5775732 1.5775732 1.6227418 1.6227418 1.6917115 1.6917115 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25338 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116672 -6.5116672 -6.5045681 -6.5045681 -6.5044861 -6.5044861 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116782 -1.5116782 -1.5104624 -1.5104624 -1.5079102 -1.5079102 -1.5047287 -1.5047287 -1.5044075 -1.5044075 -1.5021252 -1.5021252 -1.5010456 -1.5010456 -1.4991564 -1.4991564 -1.4985844 -1.4985844 -1.4969001 -1.4969001 -0.0608570 -0.0608570 0.0422155 0.0422155 0.2329727 0.2329727 0.2493692 0.2493692 0.4271770 0.4271770 0.4419082 0.4419082 0.4647311 0.4647311 0.4994913 0.4994913 0.5577577 0.5577577 0.6652819 0.6652819 0.7156344 0.7156344 0.8266170 0.8266170 0.8631355 0.8631355 1.0073291 1.0073291 1.0356044 1.0356044 1.0945740 1.0945740 1.1622687 1.1622687 1.3219633 1.3219633 1.3326016 1.3326016 1.5490748 1.5490748 1.5767302 1.5767302 1.6234611 1.6234611 1.6923458 1.6923458 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25225 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045682 -6.5045682 -6.5044860 -6.5044860 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116779 -1.5116779 -1.5104638 -1.5104638 -1.5079098 -1.5079098 -1.5047274 -1.5047274 -1.5044075 -1.5044075 -1.5021254 -1.5021254 -1.5010465 -1.5010465 -1.4991566 -1.4991566 -1.4985850 -1.4985850 -1.4969002 -1.4969002 -0.0608993 -0.0608993 0.0422158 0.0422158 0.2331558 0.2331558 0.2495177 0.2495177 0.4271382 0.4271382 0.4416027 0.4416027 0.4647002 0.4647002 0.4994811 0.4994811 0.5576054 0.5576054 0.6652826 0.6652826 0.7153920 0.7153920 0.8267837 0.8267837 0.8632063 0.8632063 1.0073659 1.0073659 1.0359184 1.0359184 1.0951790 1.0951790 1.1628158 1.1628158 1.3214458 1.3214458 1.3320641 1.3320641 1.5480620 1.5480620 1.5758805 1.5758805 1.6241807 1.6241807 1.6928777 1.6928777 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25113 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045684 -6.5045684 -6.5044859 -6.5044859 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116775 -1.5116775 -1.5104651 -1.5104651 -1.5079094 -1.5079094 -1.5047262 -1.5047262 -1.5044075 -1.5044075 -1.5021257 -1.5021257 -1.5010473 -1.5010473 -1.4991568 -1.4991568 -1.4985856 -1.4985856 -1.4969003 -1.4969003 -0.0609416 -0.0609416 0.0422161 0.0422161 0.2333396 0.2333396 0.2496661 0.2496661 0.4270994 0.4270994 0.4412964 0.4412964 0.4646689 0.4646689 0.4994709 0.4994709 0.5574540 0.5574540 0.6652830 0.6652830 0.7151507 0.7151507 0.8269501 0.8269501 0.8632757 0.8632757 1.0074014 1.0074014 1.0362354 1.0362354 1.0957861 1.0957861 1.1633636 1.1633636 1.3209276 1.3209276 1.3315296 1.3315296 1.5470455 1.5470455 1.5750276 1.5750276 1.6249029 1.6249029 1.6934140 1.6934140 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25000 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045685 -6.5045685 -6.5044858 -6.5044858 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116771 -1.5116771 -1.5104664 -1.5104664 -1.5079091 -1.5079091 -1.5047249 -1.5047249 -1.5044075 -1.5044075 -1.5021259 -1.5021259 -1.5010481 -1.5010481 -1.4991569 -1.4991569 -1.4985862 -1.4985862 -1.4969003 -1.4969003 -0.0609838 -0.0609838 0.0422163 0.0422163 0.2335240 0.2335240 0.2498146 0.2498146 0.4270607 0.4270607 0.4409892 0.4409892 0.4646374 0.4646374 0.4994608 0.4994608 0.5573035 0.5573035 0.6652832 0.6652832 0.7149105 0.7149105 0.8271162 0.8271162 0.8633438 0.8633438 1.0074357 1.0074357 1.0365554 1.0365554 1.0963954 1.0963954 1.1639123 1.1639123 1.3204085 1.3204085 1.3309982 1.3309982 1.5460255 1.5460255 1.5741715 1.5741715 1.6256274 1.6256274 1.6939546 1.6939546 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24887 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045686 -6.5045686 -6.5044857 -6.5044857 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116767 -1.5116767 -1.5104677 -1.5104677 -1.5079087 -1.5079087 -1.5047237 -1.5047237 -1.5044075 -1.5044075 -1.5021261 -1.5021261 -1.5010489 -1.5010489 -1.4991571 -1.4991571 -1.4985869 -1.4985869 -1.4969004 -1.4969004 -0.0610260 -0.0610260 0.0422164 0.0422164 0.2337092 0.2337092 0.2499631 0.2499631 0.4270220 0.4270220 0.4406813 0.4406813 0.4646056 0.4646056 0.4994507 0.4994507 0.5571538 0.5571538 0.6652831 0.6652831 0.7146714 0.7146714 0.8272820 0.8272820 0.8634107 0.8634107 1.0074688 1.0074688 1.0368784 1.0368784 1.0970069 1.0970069 1.1644617 1.1644617 1.3198887 1.3198887 1.3304697 1.3304697 1.5450023 1.5450023 1.5733125 1.5733125 1.6263542 1.6263542 1.6944994 1.6944994 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24775 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045687 -6.5045687 -6.5044856 -6.5044856 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116763 -1.5116763 -1.5104691 -1.5104691 -1.5079083 -1.5079083 -1.5047224 -1.5047224 -1.5044075 -1.5044075 -1.5021263 -1.5021263 -1.5010497 -1.5010497 -1.4991573 -1.4991573 -1.4985875 -1.4985875 -1.4969005 -1.4969005 -0.0610682 -0.0610682 0.0422165 0.0422165 0.2338951 0.2338951 0.2501116 0.2501116 0.4269834 0.4269834 0.4403725 0.4403725 0.4645735 0.4645735 0.4994405 0.4994405 0.5570051 0.5570051 0.6652826 0.6652826 0.7144335 0.7144335 0.8274473 0.8274473 0.8634763 0.8634763 1.0075006 1.0075006 1.0372044 1.0372044 1.0976205 1.0976205 1.1650120 1.1650120 1.3193680 1.3193680 1.3299444 1.3299444 1.5439761 1.5439761 1.5724507 1.5724507 1.6270829 1.6270829 1.6950481 1.6950481 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24662 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116673 -6.5116673 -6.5045689 -6.5045689 -6.5044854 -6.5044854 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116759 -1.5116759 -1.5104704 -1.5104704 -1.5079079 -1.5079079 -1.5047212 -1.5047212 -1.5044075 -1.5044075 -1.5021265 -1.5021265 -1.5010505 -1.5010505 -1.4991575 -1.4991575 -1.4985881 -1.4985881 -1.4969006 -1.4969006 -0.0611103 -0.0611103 0.0422166 0.0422166 0.2340816 0.2340816 0.2502601 0.2502601 0.4269449 0.4269449 0.4400630 0.4400630 0.4645411 0.4645411 0.4994304 0.4994304 0.5568572 0.5568572 0.6652819 0.6652819 0.7141967 0.7141967 0.8276124 0.8276124 0.8635406 0.8635406 1.0075313 1.0075313 1.0375333 1.0375333 1.0982362 1.0982362 1.1655631 1.1655631 1.3188464 1.3188464 1.3294222 1.3294222 1.5429470 1.5429470 1.5715861 1.5715861 1.6278137 1.6278137 1.6956006 1.6956006 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24550 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141990 -6.5141990 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045690 -6.5045690 -6.5044853 -6.5044853 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116755 -1.5116755 -1.5104717 -1.5104717 -1.5079076 -1.5079076 -1.5047199 -1.5047199 -1.5044074 -1.5044074 -1.5021267 -1.5021267 -1.5010513 -1.5010513 -1.4991577 -1.4991577 -1.4985887 -1.4985887 -1.4969006 -1.4969006 -0.0611524 -0.0611524 0.0422166 0.0422166 0.2342688 0.2342688 0.2504086 0.2504086 0.4269064 0.4269064 0.4397527 0.4397527 0.4645084 0.4645084 0.4994202 0.4994202 0.5567101 0.5567101 0.6652810 0.6652810 0.7139610 0.7139610 0.8277771 0.8277771 0.8636036 0.8636036 1.0075608 1.0075608 1.0378650 1.0378650 1.0988540 1.0988540 1.1661149 1.1661149 1.3183240 1.3183240 1.3289032 1.3289032 1.5419152 1.5419152 1.5707188 1.5707188 1.6285461 1.6285461 1.6961567 1.6961567 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24437 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045691 -6.5045691 -6.5044852 -6.5044852 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116751 -1.5116751 -1.5104731 -1.5104731 -1.5079072 -1.5079072 -1.5047187 -1.5047187 -1.5044074 -1.5044074 -1.5021269 -1.5021269 -1.5010521 -1.5010521 -1.4991578 -1.4991578 -1.4985893 -1.4985893 -1.4969007 -1.4969007 -0.0611944 -0.0611944 0.0422166 0.0422166 0.2344566 0.2344566 0.2505571 0.2505571 0.4268679 0.4268679 0.4394417 0.4394417 0.4644754 0.4644754 0.4994101 0.4994101 0.5565640 0.5565640 0.6652797 0.6652797 0.7137265 0.7137265 0.8279414 0.8279414 0.8636654 0.8636654 1.0075893 1.0075893 1.0381996 1.0381996 1.0994737 1.0994737 1.1666675 1.1666675 1.3178007 1.3178007 1.3283874 1.3283874 1.5408809 1.5408809 1.5698491 1.5698491 1.6292803 1.6292803 1.6967163 1.6967163 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 86 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= 0.50000 0.24324 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045692 -6.5045692 -6.5044851 -6.5044851 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116747 -1.5116747 -1.5104744 -1.5104744 -1.5079068 -1.5079068 -1.5047174 -1.5047174 -1.5044074 -1.5044074 -1.5021272 -1.5021272 -1.5010529 -1.5010529 -1.4991580 -1.4991580 -1.4985899 -1.4985899 -1.4969007 -1.4969007 -0.0612364 -0.0612364 0.0422165 0.0422165 0.2346451 0.2346451 0.2507056 0.2507056 0.4268295 0.4268295 0.4391300 0.4391300 0.4644421 0.4644421 0.4994000 0.4994000 0.5564187 0.5564187 0.6652782 0.6652782 0.7134932 0.7134932 0.8281054 0.8281054 0.8637259 0.8637259 1.0076167 1.0076167 1.0385371 1.0385371 1.1000955 1.1000955 1.1672209 1.1672209 1.3172764 1.3172764 1.3278749 1.3278749 1.5398443 1.5398443 1.5689769 1.5689769 1.6300159 1.6300159 1.6972793 1.6972793 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 86 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= 0.50000 0.24212 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045693 -6.5045693 -6.5044850 -6.5044850 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116743 -1.5116743 -1.5104757 -1.5104757 -1.5079064 -1.5079064 -1.5047162 -1.5047162 -1.5044074 -1.5044074 -1.5021274 -1.5021274 -1.5010537 -1.5010537 -1.4991582 -1.4991582 -1.4985905 -1.4985905 -1.4969008 -1.4969008 -0.0612783 -0.0612783 0.0422163 0.0422163 0.2348343 0.2348343 0.2508540 0.2508540 0.4267911 0.4267911 0.4388176 0.4388176 0.4644085 0.4644085 0.4993898 0.4993898 0.5562744 0.5562744 0.6652763 0.6652763 0.7132610 0.7132610 0.8282690 0.8282690 0.8637852 0.8637852 1.0076430 1.0076430 1.0388773 1.0388773 1.1007192 1.1007192 1.1677751 1.1677751 1.3167513 1.3167513 1.3273656 1.3273656 1.5388055 1.5388055 1.5681025 1.5681025 1.6307530 1.6307530 1.6978454 1.6978454 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 86 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= 0.50000 0.24099 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142326 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045695 -6.5045695 -6.5044849 -6.5044849 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116739 -1.5116739 -1.5104771 -1.5104771 -1.5079061 -1.5079061 -1.5047149 -1.5047149 -1.5044074 -1.5044074 -1.5021276 -1.5021276 -1.5010545 -1.5010545 -1.4991584 -1.4991584 -1.4985911 -1.4985911 -1.4969009 -1.4969009 -0.0613202 -0.0613202 0.0422161 0.0422161 0.2350241 0.2350241 0.2510024 0.2510024 0.4267528 0.4267528 0.4385045 0.4385045 0.4643746 0.4643746 0.4993797 0.4993797 0.5561309 0.5561309 0.6652742 0.6652742 0.7130299 0.7130299 0.8284322 0.8284322 0.8638432 0.8638432 1.0076684 1.0076684 1.0392202 1.0392202 1.1013448 1.1013448 1.1683300 1.1683300 1.3162252 1.3162252 1.3268597 1.3268597 1.5377646 1.5377646 1.5672258 1.5672258 1.6314913 1.6314913 1.6984146 1.6984146 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23986 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142326 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116674 -6.5116674 -6.5045696 -6.5045696 -6.5044848 -6.5044848 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116735 -1.5116735 -1.5104784 -1.5104784 -1.5079057 -1.5079057 -1.5047137 -1.5047137 -1.5044073 -1.5044073 -1.5021278 -1.5021278 -1.5010553 -1.5010553 -1.4991586 -1.4991586 -1.4985917 -1.4985917 -1.4969009 -1.4969009 -0.0613620 -0.0613620 0.0422159 0.0422159 0.2352146 0.2352146 0.2511508 0.2511508 0.4267145 0.4267145 0.4381907 0.4381907 0.4643404 0.4643404 0.4993696 0.4993696 0.5559883 0.5559883 0.6652719 0.6652719 0.7128001 0.7128001 0.8285951 0.8285951 0.8639000 0.8639000 1.0076927 1.0076927 1.0395659 1.0395659 1.1019723 1.1019723 1.1688857 1.1688857 1.3156982 1.3156982 1.3263571 1.3263571 1.5367218 1.5367218 1.5663471 1.5663471 1.6322309 1.6322309 1.6989867 1.6989867 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23874 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142326 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045697 -6.5045697 -6.5044847 -6.5044847 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116731 -1.5116731 -1.5104797 -1.5104797 -1.5079053 -1.5079053 -1.5047124 -1.5047124 -1.5044073 -1.5044073 -1.5021280 -1.5021280 -1.5010561 -1.5010561 -1.4991587 -1.4991587 -1.4985922 -1.4985922 -1.4969010 -1.4969010 -0.0614038 -0.0614038 0.0422156 0.0422156 0.2354057 0.2354057 0.2512991 0.2512991 0.4266763 0.4266763 0.4378763 0.4378763 0.4643059 0.4643059 0.4993594 0.4993594 0.5558466 0.5558466 0.6652692 0.6652692 0.7125714 0.7125714 0.8287576 0.8287576 0.8639555 0.8639555 1.0077161 1.0077161 1.0399143 1.0399143 1.1026016 1.1026016 1.1694421 1.1694421 1.3151702 1.3151702 1.3258579 1.3258579 1.5356772 1.5356772 1.5654664 1.5654664 1.6329716 1.6329716 1.6995617 1.6995617 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23761 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142326 -6.5142326 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045698 -6.5045698 -6.5044846 -6.5044846 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116727 -1.5116727 -1.5104810 -1.5104810 -1.5079049 -1.5079049 -1.5047111 -1.5047111 -1.5044073 -1.5044073 -1.5021282 -1.5021282 -1.5010569 -1.5010569 -1.4991589 -1.4991589 -1.4985928 -1.4985928 -1.4969010 -1.4969010 -0.0614455 -0.0614455 0.0422153 0.0422153 0.2355974 0.2355974 0.2514474 0.2514474 0.4266381 0.4266381 0.4375612 0.4375612 0.4642711 0.4642711 0.4993493 0.4993493 0.5557057 0.5557057 0.6652663 0.6652663 0.7123439 0.7123439 0.8289197 0.8289197 0.8640099 0.8640099 1.0077386 1.0077386 1.0402653 1.0402653 1.1032328 1.1032328 1.1699992 1.1699992 1.3146414 1.3146414 1.3253620 1.3253620 1.5346309 1.5346309 1.5645837 1.5645837 1.6337134 1.6337134 1.7001392 1.7001392 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23649 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045699 -6.5045699 -6.5044845 -6.5044845 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116723 -1.5116723 -1.5104824 -1.5104824 -1.5079045 -1.5079045 -1.5047099 -1.5047099 -1.5044073 -1.5044073 -1.5021283 -1.5021283 -1.5010577 -1.5010577 -1.4991591 -1.4991591 -1.4985934 -1.4985934 -1.4969011 -1.4969011 -0.0614871 -0.0614871 0.0422149 0.0422149 0.2357897 0.2357897 0.2515956 0.2515956 0.4265999 0.4265999 0.4372455 0.4372455 0.4642361 0.4642361 0.4993392 0.4993392 0.5555658 0.5555658 0.6652631 0.6652631 0.7121175 0.7121175 0.8290814 0.8290814 0.8640630 0.8640630 1.0077602 1.0077602 1.0406190 1.0406190 1.1038657 1.1038657 1.1705571 1.1705571 1.3141116 1.3141116 1.3248696 1.3248696 1.5335829 1.5335829 1.5636993 1.5636993 1.6344561 1.6344561 1.7007194 1.7007194 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23536 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045701 -6.5045701 -6.5044844 -6.5044844 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771140 -3.2771140 -3.2564185 -3.2564185 -1.5116719 -1.5116719 -1.5104837 -1.5104837 -1.5079041 -1.5079041 -1.5047086 -1.5047086 -1.5044073 -1.5044073 -1.5021285 -1.5021285 -1.5010585 -1.5010585 -1.4991593 -1.4991593 -1.4985940 -1.4985940 -1.4969011 -1.4969011 -0.0615287 -0.0615287 0.0422145 0.0422145 0.2359827 0.2359827 0.2517438 0.2517438 0.4265618 0.4265618 0.4369292 0.4369292 0.4642007 0.4642007 0.4993291 0.4993291 0.5554267 0.5554267 0.6652596 0.6652596 0.7118924 0.7118924 0.8292428 0.8292428 0.8641149 0.8641149 1.0077810 1.0077810 1.0409752 1.0409752 1.1045004 1.1045004 1.1711157 1.1711157 1.3135809 1.3135809 1.3243806 1.3243806 1.5325335 1.5325335 1.5628132 1.5628132 1.6351996 1.6351996 1.7013019 1.7013019 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23423 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045702 -6.5045702 -6.5044843 -6.5044843 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116714 -1.5116714 -1.5104850 -1.5104850 -1.5079037 -1.5079037 -1.5047074 -1.5047074 -1.5044072 -1.5044072 -1.5021287 -1.5021287 -1.5010592 -1.5010592 -1.4991595 -1.4991595 -1.4985946 -1.4985946 -1.4969012 -1.4969012 -0.0615702 -0.0615702 0.0422140 0.0422140 0.2361763 0.2361763 0.2518918 0.2518918 0.4265237 0.4265237 0.4366124 0.4366124 0.4641651 0.4641651 0.4993190 0.4993190 0.5552886 0.5552886 0.6652558 0.6652558 0.7116684 0.7116684 0.8294037 0.8294037 0.8641656 0.8641656 1.0078009 1.0078009 1.0413340 1.0413340 1.1051368 1.1051368 1.1716750 1.1716750 1.3130493 1.3130493 1.3238950 1.3238950 1.5314827 1.5314827 1.5619254 1.5619254 1.6359440 1.6359440 1.7018868 1.7018868 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23311 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045703 -6.5045703 -6.5044841 -6.5044841 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116710 -1.5116710 -1.5104863 -1.5104863 -1.5079034 -1.5079034 -1.5047061 -1.5047061 -1.5044072 -1.5044072 -1.5021289 -1.5021289 -1.5010600 -1.5010600 -1.4991596 -1.4991596 -1.4985951 -1.4985951 -1.4969012 -1.4969012 -0.0616116 -0.0616116 0.0422134 0.0422134 0.2363704 0.2363704 0.2520398 0.2520398 0.4264857 0.4264857 0.4362949 0.4362949 0.4641292 0.4641292 0.4993089 0.4993089 0.5551513 0.5551513 0.6652518 0.6652518 0.7114457 0.7114457 0.8295643 0.8295643 0.8642151 0.8642151 1.0078199 1.0078199 1.0416954 1.0416954 1.1057748 1.1057748 1.1722350 1.1722350 1.3125168 1.3125168 1.3234128 1.3234128 1.5304305 1.5304305 1.5610362 1.5610362 1.6366891 1.6366891 1.7024739 1.7024739 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23198 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142327 -6.5142327 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116675 -6.5116675 -6.5045704 -6.5045704 -6.5044840 -6.5044840 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116706 -1.5116706 -1.5104876 -1.5104876 -1.5079030 -1.5079030 -1.5047048 -1.5047048 -1.5044072 -1.5044072 -1.5021291 -1.5021291 -1.5010608 -1.5010608 -1.4991598 -1.4991598 -1.4985957 -1.4985957 -1.4969013 -1.4969013 -0.0616530 -0.0616530 0.0422129 0.0422129 0.2365652 0.2365652 0.2521878 0.2521878 0.4264477 0.4264477 0.4359770 0.4359770 0.4640930 0.4640930 0.4992988 0.4992988 0.5550149 0.5550149 0.6652475 0.6652475 0.7112241 0.7112241 0.8297245 0.8297245 0.8642634 0.8642634 1.0078382 1.0078382 1.0420592 1.0420592 1.1064145 1.1064145 1.1727957 1.1727957 1.3119834 1.3119834 1.3229341 1.3229341 1.5293771 1.5293771 1.5601454 1.5601454 1.6374348 1.6374348 1.7030631 1.7030631 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23086 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142328 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045705 -6.5045705 -6.5044839 -6.5044839 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116702 -1.5116702 -1.5104890 -1.5104890 -1.5079026 -1.5079026 -1.5047036 -1.5047036 -1.5044072 -1.5044072 -1.5021293 -1.5021293 -1.5010616 -1.5010616 -1.4991600 -1.4991600 -1.4985963 -1.4985963 -1.4969013 -1.4969013 -0.0616943 -0.0616943 0.0422123 0.0422123 0.2367605 0.2367605 0.2523356 0.2523356 0.4264097 0.4264097 0.4356585 0.4356585 0.4640565 0.4640565 0.4992887 0.4992887 0.5548794 0.5548794 0.6652429 0.6652429 0.7110037 0.7110037 0.8298842 0.8298842 0.8643105 0.8643105 1.0078558 1.0078558 1.0424255 1.0424255 1.1070558 1.1070558 1.1733571 1.1733571 1.3114492 1.3114492 1.3224589 1.3224589 1.5283225 1.5283225 1.5592533 1.5592533 1.6381812 1.6381812 1.7036543 1.7036543 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22973 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142328 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045706 -6.5045706 -6.5044838 -6.5044838 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116698 -1.5116698 -1.5104903 -1.5104903 -1.5079022 -1.5079022 -1.5047023 -1.5047023 -1.5044071 -1.5044071 -1.5021295 -1.5021295 -1.5010624 -1.5010624 -1.4991602 -1.4991602 -1.4985968 -1.4985968 -1.4969014 -1.4969014 -0.0617356 -0.0617356 0.0422116 0.0422116 0.2369564 0.2369564 0.2524833 0.2524833 0.4263717 0.4263717 0.4353395 0.4353395 0.4640197 0.4640197 0.4992787 0.4992787 0.5547448 0.5547448 0.6652381 0.6652381 0.7107846 0.7107846 0.8300436 0.8300436 0.8643565 0.8643565 1.0078726 1.0078726 1.0427942 1.0427942 1.1076987 1.1076987 1.1739192 1.1739192 1.3109141 1.3109141 1.3219871 1.3219871 1.5272669 1.5272669 1.5583599 1.5583599 1.6389281 1.6389281 1.7042474 1.7042474 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 86 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= 0.50000 0.22860 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142328 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045707 -6.5045707 -6.5044837 -6.5044837 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116693 -1.5116693 -1.5104916 -1.5104916 -1.5079018 -1.5079018 -1.5047010 -1.5047010 -1.5044071 -1.5044071 -1.5021297 -1.5021297 -1.5010631 -1.5010631 -1.4991603 -1.4991603 -1.4985974 -1.4985974 -1.4969014 -1.4969014 -0.0617767 -0.0617767 0.0422109 0.0422109 0.2371529 0.2371529 0.2526310 0.2526310 0.4263337 0.4263337 0.4350201 0.4350201 0.4639827 0.4639827 0.4992686 0.4992686 0.5546110 0.5546110 0.6652330 0.6652330 0.7105666 0.7105666 0.8302026 0.8302026 0.8644012 0.8644012 1.0078887 1.0078887 1.0431653 1.0431653 1.1083431 1.1083431 1.1744819 1.1744819 1.3103783 1.3103783 1.3215187 1.3215187 1.5262102 1.5262102 1.5574653 1.5574653 1.6396755 1.6396755 1.7048424 1.7048424 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22748 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142328 -6.5142328 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045709 -6.5045709 -6.5044836 -6.5044836 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116689 -1.5116689 -1.5104929 -1.5104929 -1.5079014 -1.5079014 -1.5046998 -1.5046998 -1.5044071 -1.5044071 -1.5021298 -1.5021298 -1.5010639 -1.5010639 -1.4991605 -1.4991605 -1.4985979 -1.4985979 -1.4969014 -1.4969014 -0.0618178 -0.0618178 0.0422101 0.0422101 0.2373500 0.2373500 0.2527785 0.2527785 0.4262957 0.4262957 0.4347002 0.4347002 0.4639454 0.4639454 0.4992585 0.4992585 0.5544782 0.5544782 0.6652276 0.6652276 0.7103499 0.7103499 0.8303611 0.8303611 0.8644448 0.8644448 1.0079041 1.0079041 1.0435388 1.0435388 1.1089890 1.1089890 1.1750453 1.1750453 1.3098417 1.3098417 1.3210538 1.3210538 1.5251526 1.5251526 1.5565696 1.5565696 1.6404233 1.6404233 1.7054390 1.7054390 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22635 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142329 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045710 -6.5045710 -6.5044835 -6.5044835 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116685 -1.5116685 -1.5104942 -1.5104942 -1.5079010 -1.5079010 -1.5046985 -1.5046985 -1.5044071 -1.5044071 -1.5021300 -1.5021300 -1.5010647 -1.5010647 -1.4991607 -1.4991607 -1.4985985 -1.4985985 -1.4969015 -1.4969015 -0.0618588 -0.0618588 0.0422093 0.0422093 0.2375476 0.2375476 0.2529259 0.2529259 0.4262578 0.4262578 0.4343799 0.4343799 0.4639078 0.4639078 0.4992485 0.4992485 0.5543462 0.5543462 0.6652219 0.6652219 0.7101344 0.7101344 0.8305193 0.8305193 0.8644873 0.8644873 1.0079189 1.0079189 1.0439146 1.0439146 1.1096364 1.1096364 1.1756094 1.1756094 1.3093043 1.3093043 1.3205924 1.3205924 1.5240941 1.5240941 1.5556728 1.5556728 1.6411714 1.6411714 1.7060373 1.7060373 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22523 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142329 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045711 -6.5045711 -6.5044834 -6.5044834 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116681 -1.5116681 -1.5104955 -1.5104955 -1.5079006 -1.5079006 -1.5046972 -1.5046972 -1.5044070 -1.5044070 -1.5021302 -1.5021302 -1.5010655 -1.5010655 -1.4991609 -1.4991609 -1.4985990 -1.4985990 -1.4969015 -1.4969015 -0.0618998 -0.0618998 0.0422085 0.0422085 0.2377457 0.2377457 0.2530732 0.2530732 0.4262198 0.4262198 0.4340592 0.4340592 0.4638700 0.4638700 0.4992384 0.4992384 0.5542151 0.5542151 0.6652160 0.6652160 0.7099201 0.7099201 0.8306770 0.8306770 0.8645286 0.8645286 1.0079330 1.0079330 1.0442928 1.0442928 1.1102852 1.1102852 1.1761740 1.1761740 1.3087663 1.3087663 1.3201343 1.3201343 1.5230348 1.5230348 1.5547750 1.5547750 1.6419199 1.6419199 1.7066371 1.7066371 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22410 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142329 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116676 -6.5116676 -6.5045712 -6.5045712 -6.5044833 -6.5044833 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116676 -1.5116676 -1.5104968 -1.5104968 -1.5079002 -1.5079002 -1.5046960 -1.5046960 -1.5044070 -1.5044070 -1.5021304 -1.5021304 -1.5010662 -1.5010662 -1.4991610 -1.4991610 -1.4985996 -1.4985996 -1.4969016 -1.4969016 -0.0619406 -0.0619406 0.0422076 0.0422076 0.2379444 0.2379444 0.2532203 0.2532203 0.4261818 0.4261818 0.4337381 0.4337381 0.4638319 0.4638319 0.4992284 0.4992284 0.5540850 0.5540850 0.6652098 0.6652098 0.7097070 0.7097070 0.8308344 0.8308344 0.8645687 0.8645687 1.0079465 1.0079465 1.0446732 1.0446732 1.1109355 1.1109355 1.1767394 1.1767394 1.3082275 1.3082275 1.3196797 1.3196797 1.5219748 1.5219748 1.5538764 1.5538764 1.6426687 1.6426687 1.7072383 1.7072383 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 86 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= 0.50000 0.22297 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142329 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116677 -6.5116677 -6.5045713 -6.5045713 -6.5044832 -6.5044832 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116672 -1.5116672 -1.5104982 -1.5104982 -1.5078998 -1.5078998 -1.5046947 -1.5046947 -1.5044070 -1.5044070 -1.5021305 -1.5021305 -1.5010670 -1.5010670 -1.4991612 -1.4991612 -1.4986001 -1.4986001 -1.4969016 -1.4969016 -0.0619814 -0.0619814 0.0422066 0.0422066 0.2381437 0.2381437 0.2533673 0.2533673 0.4261437 0.4261437 0.4334167 0.4334167 0.4637935 0.4637935 0.4992183 0.4992183 0.5539557 0.5539557 0.6652034 0.6652034 0.7094951 0.7094951 0.8309913 0.8309913 0.8646078 0.8646078 1.0079594 1.0079594 1.0450558 1.0450558 1.1115870 1.1115870 1.1773053 1.1773053 1.3076882 1.3076882 1.3192286 1.3192286 1.5209140 1.5209140 1.5529768 1.5529768 1.6434177 1.6434177 1.7078410 1.7078410 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 86 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 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22185 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142329 -6.5142329 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116677 -6.5116677 -6.5045714 -6.5045714 -6.5044831 -6.5044831 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116668 -1.5116668 -1.5104995 -1.5104995 -1.5078994 -1.5078994 -1.5046934 -1.5046934 -1.5044070 -1.5044070 -1.5021307 -1.5021307 -1.5010678 -1.5010678 -1.4991614 -1.4991614 -1.4986007 -1.4986007 -1.4969016 -1.4969016 -0.0620221 -0.0620221 0.0422056 0.0422056 0.2383434 0.2383434 0.2535142 0.2535142 0.4261056 0.4261056 0.4330950 0.4330950 0.4637549 0.4637549 0.4992083 0.4992083 0.5538273 0.5538273 0.6651967 0.6651967 0.7092845 0.7092845 0.8311478 0.8311478 0.8646456 0.8646456 1.0079718 1.0079718 1.0454406 1.0454406 1.1122400 1.1122400 1.1778719 1.1778719 1.3071483 1.3071483 1.3187808 1.3187808 1.5198525 1.5198525 1.5520765 1.5520765 1.6441669 1.6441669 1.7084449 1.7084449 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 86 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)) : 0.120 3778.538 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22072 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142330 -6.5142330 -6.5141991 -6.5141991 -6.5119765 -6.5119765 -6.5116677 -6.5116677 -6.5045715 -6.5045715 -6.5044830 -6.5044830 -5.7618523 -5.7618523 -3.3049200 -3.3049200 -3.2771141 -3.2771141 -3.2564185 -3.2564185 -1.5116663 -1.5116663 -1.5105008 -1.5105008 -1.5078990 -1.5078990 -1.5046922 -1.5046922 -1.5044069 -1.5044069 -1.5021309 -1.5021309 -1.5010685 -1.5010685 -1.4991615 -1.4991615 -1.4986012 -1.4986012 -1.4969017 -1.4969017 -0.0620627 -0.0620627 0.0422046 0.0422046 0.2385437 0.2385437 0.2536609 0.2536609 0.4260674 0.4260674 0.4327731 0.4327731 0.4637160 0.4637160 0.4991983 0.4991983 0.5536997 0.5536997 0.6651897 0.6651897 0.7090751 0.7090751 0.8313038 0.8313038 0.8646824 0.8646824 1.0079836 1.0079836 1.0458277 1.0458277 1.1128942 1.1128942 1.1784390 1.1784390 1.3066078 1.3066078 1.3183364 1.3183364 1.5187905 1.5187905 1.5511755 1.5511755 1.6449163 1.6449163 1.7090500 1.7090500 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21959 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141972 -6.5141972 -6.5119724 -6.5119724 -6.5116648 -6.5116648 -6.5045707 -6.5045707 -6.5044808 -6.5044808 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116378 -1.5116378 -1.5104853 -1.5104853 -1.5078740 -1.5078740 -1.5046801 -1.5046801 -1.5044024 -1.5044024 -1.5020650 -1.5020650 -1.5010643 -1.5010643 -1.4991592 -1.4991592 -1.4985524 -1.4985524 -1.4968971 -1.4968971 -0.0621030 -0.0621030 0.0422036 0.0422036 0.2387446 0.2387446 0.2538076 0.2538076 0.4260356 0.4260356 0.4324512 0.4324512 0.4636771 0.4636771 0.4991888 0.4991888 0.5535736 0.5535736 0.6651832 0.6651832 0.7088673 0.7088673 0.8314599 0.8314599 0.8647240 0.8647240 1.0079975 1.0079975 1.0462169 1.0462169 1.1135516 1.1135516 1.1790075 1.1790075 1.3060706 1.3060706 1.3179000 1.3179000 1.5177423 1.5177423 1.5502760 1.5502760 1.6456858 1.6456858 1.7096572 1.7096572 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21847 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141972 -6.5141972 -6.5119724 -6.5119724 -6.5116648 -6.5116648 -6.5045708 -6.5045708 -6.5044807 -6.5044807 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116373 -1.5116373 -1.5104867 -1.5104867 -1.5078736 -1.5078736 -1.5046788 -1.5046788 -1.5044024 -1.5044024 -1.5020651 -1.5020651 -1.5010650 -1.5010650 -1.4991594 -1.4991594 -1.4985530 -1.4985530 -1.4968971 -1.4968971 -0.0621435 -0.0621435 0.0422025 0.0422025 0.2389459 0.2389459 0.2539540 0.2539540 0.4259971 0.4259971 0.4321288 0.4321288 0.4636377 0.4636377 0.4991788 0.4991788 0.5534478 0.5534478 0.6651757 0.6651757 0.7086604 0.7086604 0.8316152 0.8316152 0.8647585 0.8647585 1.0080083 1.0080083 1.0466082 1.0466082 1.1142083 1.1142083 1.1795758 1.1795758 1.3055291 1.3055291 1.3174624 1.3174624 1.5166791 1.5166791 1.5493737 1.5493737 1.6464354 1.6464354 1.7102645 1.7102645 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21734 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141972 -6.5141972 -6.5119724 -6.5119724 -6.5116649 -6.5116649 -6.5045709 -6.5045709 -6.5044806 -6.5044806 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116368 -1.5116368 -1.5104880 -1.5104880 -1.5078732 -1.5078732 -1.5046776 -1.5046776 -1.5044024 -1.5044024 -1.5020652 -1.5020652 -1.5010657 -1.5010657 -1.4991596 -1.4991596 -1.4985537 -1.4985537 -1.4968971 -1.4968971 -0.0621838 -0.0621838 0.0422014 0.0422014 0.2391477 0.2391477 0.2541002 0.2541002 0.4259585 0.4259585 0.4318064 0.4318064 0.4635980 0.4635980 0.4991688 0.4991688 0.5533230 0.5533230 0.6651679 0.6651679 0.7084547 0.7084547 0.8317700 0.8317700 0.8647919 0.8647919 1.0080185 1.0080185 1.0470016 1.0470016 1.1148662 1.1148662 1.1801447 1.1801447 1.3049872 1.3049872 1.3170281 1.3170281 1.5156155 1.5156155 1.5484709 1.5484709 1.6471850 1.6471850 1.7108729 1.7108729 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 86 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)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21622 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141972 -6.5141972 -6.5119724 -6.5119724 -6.5116649 -6.5116649 -6.5045710 -6.5045710 -6.5044805 -6.5044805 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116362 -1.5116362 -1.5104894 -1.5104894 -1.5078728 -1.5078728 -1.5046763 -1.5046763 -1.5044024 -1.5044024 -1.5020652 -1.5020652 -1.5010665 -1.5010665 -1.4991597 -1.4991597 -1.4985543 -1.4985543 -1.4968971 -1.4968971 -0.0622240 -0.0622240 0.0422002 0.0422002 0.2393500 0.2393500 0.2542463 0.2542463 0.4259197 0.4259197 0.4314839 0.4314839 0.4635581 0.4635581 0.4991588 0.4991588 0.5531990 0.5531990 0.6651599 0.6651599 0.7082503 0.7082503 0.8319243 0.8319243 0.8648243 0.8648243 1.0080283 1.0080283 1.0473970 1.0473970 1.1155253 1.1155253 1.1807142 1.1807142 1.3044450 1.3044450 1.3165972 1.3165972 1.5145514 1.5145514 1.5475677 1.5475677 1.6479346 1.6479346 1.7114821 1.7114821 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21509 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142320 -6.5142320 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116649 -6.5116649 -6.5045711 -6.5045711 -6.5044804 -6.5044804 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116357 -1.5116357 -1.5104908 -1.5104908 -1.5078724 -1.5078724 -1.5046751 -1.5046751 -1.5044024 -1.5044024 -1.5020653 -1.5020653 -1.5010672 -1.5010672 -1.4991599 -1.4991599 -1.4985549 -1.4985549 -1.4968971 -1.4968971 -0.0622641 -0.0622641 0.0421989 0.0421989 0.2395527 0.2395527 0.2543922 0.2543922 0.4258806 0.4258806 0.4311614 0.4311614 0.4635179 0.4635179 0.4991489 0.4991489 0.5530758 0.5530758 0.6651517 0.6651517 0.7080471 0.7080471 0.8320783 0.8320783 0.8648555 0.8648555 1.0080377 1.0080377 1.0477945 1.0477945 1.1161854 1.1161854 1.1812842 1.1812842 1.3039025 1.3039025 1.3161696 1.3161696 1.5134870 1.5134870 1.5466640 1.5466640 1.6486842 1.6486842 1.7120923 1.7120923 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21396 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142321 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116649 -6.5116649 -6.5045712 -6.5045712 -6.5044803 -6.5044803 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116352 -1.5116352 -1.5104921 -1.5104921 -1.5078721 -1.5078721 -1.5046738 -1.5046738 -1.5044024 -1.5044024 -1.5020654 -1.5020654 -1.5010679 -1.5010679 -1.4991601 -1.4991601 -1.4985555 -1.4985555 -1.4968971 -1.4968971 -0.0623042 -0.0623042 0.0421977 0.0421977 0.2397560 0.2397560 0.2545378 0.2545378 0.4258412 0.4258412 0.4308390 0.4308390 0.4634775 0.4634775 0.4991389 0.4991389 0.5529536 0.5529536 0.6651432 0.6651432 0.7078451 0.7078451 0.8322318 0.8322318 0.8648857 0.8648857 1.0080466 1.0080466 1.0481940 1.0481940 1.1168467 1.1168467 1.1818547 1.1818547 1.3033597 1.3033597 1.3157452 1.3157452 1.5124222 1.5124222 1.5457600 1.5457600 1.6494336 1.6494336 1.7127032 1.7127032 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21284 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142321 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116649 -6.5116649 -6.5045713 -6.5045713 -6.5044802 -6.5044802 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116346 -1.5116346 -1.5104935 -1.5104935 -1.5078717 -1.5078717 -1.5046726 -1.5046726 -1.5044023 -1.5044023 -1.5020654 -1.5020654 -1.5010687 -1.5010687 -1.4991603 -1.4991603 -1.4985562 -1.4985562 -1.4968971 -1.4968971 -0.0623441 -0.0623441 0.0421963 0.0421963 0.2399597 0.2399597 0.2546833 0.2546833 0.4258014 0.4258014 0.4305168 0.4305168 0.4634369 0.4634369 0.4991290 0.4991290 0.5528322 0.5528322 0.6651344 0.6651344 0.7076444 0.7076444 0.8323849 0.8323849 0.8649148 0.8649148 1.0080551 1.0080551 1.0485954 1.0485954 1.1175089 1.1175089 1.1824258 1.1824258 1.3028167 1.3028167 1.3153241 1.3153241 1.5113571 1.5113571 1.5448557 1.5448557 1.6501829 1.6501829 1.7133148 1.7133148 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8356.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21171 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142321 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116650 -6.5116650 -6.5045714 -6.5045714 -6.5044801 -6.5044801 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116341 -1.5116341 -1.5104948 -1.5104948 -1.5078713 -1.5078713 -1.5046713 -1.5046713 -1.5044023 -1.5044023 -1.5020655 -1.5020655 -1.5010694 -1.5010694 -1.4991604 -1.4991604 -1.4985568 -1.4985568 -1.4968971 -1.4968971 -0.0623840 -0.0623840 0.0421950 0.0421950 0.2401638 0.2401638 0.2548286 0.2548286 0.4257610 0.4257610 0.4301949 0.4301949 0.4633960 0.4633960 0.4991190 0.4991190 0.5527117 0.5527117 0.6651254 0.6651254 0.7074450 0.7074450 0.8325375 0.8325375 0.8649429 0.8649429 1.0080632 1.0080632 1.0489988 1.0489988 1.1181722 1.1181722 1.1829974 1.1829974 1.3022736 1.3022736 1.3149062 1.3149062 1.5102918 1.5102918 1.5439512 1.5439512 1.6509321 1.6509321 1.7139271 1.7139271 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21059 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142321 -6.5142321 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116650 -6.5116650 -6.5045715 -6.5045715 -6.5044800 -6.5044800 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116336 -1.5116336 -1.5104962 -1.5104962 -1.5078709 -1.5078709 -1.5046701 -1.5046701 -1.5044023 -1.5044023 -1.5020656 -1.5020656 -1.5010701 -1.5010701 -1.4991606 -1.4991606 -1.4985574 -1.4985574 -1.4968971 -1.4968971 -0.0624237 -0.0624237 0.0421936 0.0421936 0.2403684 0.2403684 0.2549737 0.2549737 0.4257201 0.4257201 0.4298734 0.4298734 0.4633548 0.4633548 0.4991091 0.4991091 0.5525921 0.5525921 0.6651161 0.6651161 0.7072468 0.7072468 0.8326897 0.8326897 0.8649698 0.8649698 1.0080709 1.0080709 1.0494042 1.0494042 1.1188365 1.1188365 1.1835694 1.1835694 1.3017304 1.3017304 1.3144915 1.3144915 1.5092262 1.5092262 1.5430464 1.5430464 1.6516810 1.6516810 1.7145400 1.7145400 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20946 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142322 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116650 -6.5116650 -6.5045716 -6.5045716 -6.5044799 -6.5044799 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116330 -1.5116330 -1.5104975 -1.5104975 -1.5078705 -1.5078705 -1.5046688 -1.5046688 -1.5044023 -1.5044023 -1.5020656 -1.5020656 -1.5010708 -1.5010708 -1.4991608 -1.4991608 -1.4985580 -1.4985580 -1.4968971 -1.4968971 -0.0624633 -0.0624633 0.0421921 0.0421921 0.2405734 0.2405734 0.2551186 0.2551186 0.4256783 0.4256783 0.4295526 0.4295526 0.4633135 0.4633135 0.4990992 0.4990992 0.5524733 0.5524733 0.6651066 0.6651066 0.7070498 0.7070498 0.8328415 0.8328415 0.8649958 0.8649958 1.0080783 1.0080783 1.0498114 1.0498114 1.1195017 1.1195017 1.1841420 1.1841420 1.3011871 1.3011871 1.3140801 1.3140801 1.5081604 1.5081604 1.5421415 1.5421415 1.6524297 1.6524297 1.7151535 1.7151535 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20833 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142322 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116650 -6.5116650 -6.5045717 -6.5045717 -6.5044798 -6.5044798 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116325 -1.5116325 -1.5104989 -1.5104989 -1.5078702 -1.5078702 -1.5046676 -1.5046676 -1.5044023 -1.5044023 -1.5020657 -1.5020657 -1.5010715 -1.5010715 -1.4991609 -1.4991609 -1.4985586 -1.4985586 -1.4968971 -1.4968971 -0.0625028 -0.0625028 0.0421906 0.0421906 0.2407788 0.2407788 0.2552632 0.2552632 0.4256355 0.4256355 0.4292327 0.4292327 0.4632719 0.4632719 0.4990893 0.4990893 0.5523555 0.5523555 0.6650969 0.6650969 0.7068541 0.7068541 0.8329928 0.8329928 0.8650207 0.8650207 1.0080852 1.0080852 1.0502204 1.0502204 1.1201677 1.1201677 1.1847151 1.1847151 1.3006439 1.3006439 1.3136718 1.3136718 1.5070944 1.5070944 1.5412365 1.5412365 1.6531781 1.6531781 1.7157674 1.7157674 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8356.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20721 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142322 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116650 -6.5116650 -6.5045718 -6.5045718 -6.5044797 -6.5044797 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116320 -1.5116320 -1.5105002 -1.5105002 -1.5078698 -1.5078698 -1.5046663 -1.5046663 -1.5044023 -1.5044023 -1.5020657 -1.5020657 -1.5010722 -1.5010722 -1.4991611 -1.4991611 -1.4985592 -1.4985592 -1.4968970 -1.4968970 -0.0625423 -0.0625423 0.0421891 0.0421891 0.2409847 0.2409847 0.2554076 0.2554076 0.4255915 0.4255915 0.4289139 0.4289139 0.4632301 0.4632301 0.4990794 0.4990794 0.5522384 0.5522384 0.6650869 0.6650869 0.7066597 0.7066597 0.8331437 0.8331437 0.8650445 0.8650445 1.0080919 1.0080919 1.0506313 1.0506313 1.1208346 1.1208346 1.1852886 1.1852886 1.3001007 1.3001007 1.3132667 1.3132667 1.5060283 1.5060283 1.5403315 1.5403315 1.6539263 1.6539263 1.7163817 1.7163817 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20608 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142322 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116651 -6.5116651 -6.5045719 -6.5045719 -6.5044796 -6.5044796 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116314 -1.5116314 -1.5105016 -1.5105016 -1.5078694 -1.5078694 -1.5046651 -1.5046651 -1.5044023 -1.5044023 -1.5020658 -1.5020658 -1.5010730 -1.5010730 -1.4991613 -1.4991613 -1.4985598 -1.4985598 -1.4968970 -1.4968970 -0.0625816 -0.0625816 0.0421876 0.0421876 0.2411910 0.2411910 0.2555518 0.2555518 0.4255457 0.4255457 0.4285968 0.4285968 0.4631880 0.4631880 0.4990695 0.4990695 0.5521223 0.5521223 0.6650766 0.6650766 0.7064665 0.7064665 0.8332941 0.8332941 0.8650673 0.8650673 1.0080982 1.0080982 1.0510440 1.0510440 1.1215024 1.1215024 1.1858625 1.1858625 1.2995577 1.2995577 1.3128647 1.3128647 1.5049621 1.5049621 1.5394265 1.5394265 1.6546741 1.6546741 1.7169964 1.7169964 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20495 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142322 -6.5142322 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116651 -6.5116651 -6.5045720 -6.5045720 -6.5044795 -6.5044795 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116309 -1.5116309 -1.5105029 -1.5105029 -1.5078690 -1.5078690 -1.5046638 -1.5046638 -1.5044022 -1.5044022 -1.5020658 -1.5020658 -1.5010737 -1.5010737 -1.4991614 -1.4991614 -1.4985604 -1.4985604 -1.4968970 -1.4968970 -0.0626208 -0.0626208 0.0421860 0.0421860 0.2413976 0.2413976 0.2556957 0.2556957 0.4254978 0.4254978 0.4282817 0.4282817 0.4631458 0.4631458 0.4990596 0.4990596 0.5520070 0.5520070 0.6650661 0.6650661 0.7062746 0.7062746 0.8334441 0.8334441 0.8650891 0.8650891 1.0081043 1.0081043 1.0514585 1.0514585 1.1221709 1.1221709 1.1864369 1.1864369 1.2990149 1.2990149 1.3124658 1.3124658 1.5038958 1.5038958 1.5385216 1.5385216 1.6554215 1.6554215 1.7176114 1.7176114 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20383 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116651 -6.5116651 -6.5045721 -6.5045721 -6.5044794 -6.5044794 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116303 -1.5116303 -1.5105043 -1.5105043 -1.5078686 -1.5078686 -1.5046626 -1.5046626 -1.5044022 -1.5044022 -1.5020659 -1.5020659 -1.5010744 -1.5010744 -1.4991616 -1.4991616 -1.4985609 -1.4985609 -1.4968970 -1.4968970 -0.0626598 -0.0626598 0.0421843 0.0421843 0.2416047 0.2416047 0.2558394 0.2558394 0.4254468 0.4254468 0.4279696 0.4279696 0.4631033 0.4631033 0.4990498 0.4990498 0.5518926 0.5518926 0.6650554 0.6650554 0.7060840 0.7060840 0.8335936 0.8335936 0.8651099 0.8651099 1.0081100 1.0081100 1.0518747 1.0518747 1.1228401 1.1228401 1.1870118 1.1870118 1.2984723 1.2984723 1.3120700 1.3120700 1.5028295 1.5028295 1.5376167 1.5376167 1.6561686 1.6561686 1.7182266 1.7182266 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20270 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141972 -6.5141972 -6.5119723 -6.5119723 -6.5116651 -6.5116651 -6.5045722 -6.5045722 -6.5044793 -6.5044793 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116298 -1.5116298 -1.5105056 -1.5105056 -1.5078682 -1.5078682 -1.5046614 -1.5046614 -1.5044022 -1.5044022 -1.5020659 -1.5020659 -1.5010751 -1.5010751 -1.4991618 -1.4991618 -1.4985615 -1.4985615 -1.4968970 -1.4968970 -0.0626988 -0.0626988 0.0421827 0.0421827 0.2418121 0.2418121 0.2559828 0.2559828 0.4253918 0.4253918 0.4276614 0.4276614 0.4630606 0.4630606 0.4990399 0.4990399 0.5517790 0.5517790 0.6650445 0.6650445 0.7058946 0.7058946 0.8337427 0.8337427 0.8651297 0.8651297 1.0081155 1.0081155 1.0522926 1.0522926 1.1235100 1.1235100 1.1875870 1.1875870 1.2979300 1.2979300 1.3116772 1.3116772 1.5017632 1.5017632 1.5367120 1.5367120 1.6569152 1.6569152 1.7188421 1.7188421 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.517 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20158 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116651 -6.5116651 -6.5045723 -6.5045723 -6.5044792 -6.5044792 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116292 -1.5116292 -1.5105069 -1.5105069 -1.5078679 -1.5078679 -1.5046601 -1.5046601 -1.5044022 -1.5044022 -1.5020659 -1.5020659 -1.5010758 -1.5010758 -1.4991619 -1.4991619 -1.4985621 -1.4985621 -1.4968970 -1.4968970 -0.0627377 -0.0627377 0.0421809 0.0421809 0.2420199 0.2420199 0.2561260 0.2561260 0.4253313 0.4253313 0.4273588 0.4273588 0.4630177 0.4630177 0.4990301 0.4990301 0.5516664 0.5516664 0.6650333 0.6650333 0.7057065 0.7057065 0.8338914 0.8338914 0.8651485 0.8651485 1.0081207 1.0081207 1.0527122 1.0527122 1.1241806 1.1241806 1.1881627 1.1881627 1.2973881 1.2973881 1.3112875 1.3112875 1.5006968 1.5006968 1.5358075 1.5358075 1.6576614 1.6576614 1.7194577 1.7194577 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20045 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142323 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116652 -6.5116652 -6.5045724 -6.5045724 -6.5044791 -6.5044791 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116287 -1.5116287 -1.5105083 -1.5105083 -1.5078675 -1.5078675 -1.5046589 -1.5046589 -1.5044022 -1.5044022 -1.5020660 -1.5020660 -1.5010765 -1.5010765 -1.4991621 -1.4991621 -1.4985627 -1.4985627 -1.4968970 -1.4968970 -0.0627764 -0.0627764 0.0421792 0.0421792 0.2422281 0.2422281 0.2562689 0.2562689 0.4252628 0.4252628 0.4270641 0.4270641 0.4629746 0.4629746 0.4990203 0.4990203 0.5515545 0.5515545 0.6650218 0.6650218 0.7055196 0.7055196 0.8340396 0.8340396 0.8651662 0.8651662 1.0081256 1.0081256 1.0531335 1.0531335 1.1248518 1.1248518 1.1887387 1.1887387 1.2968467 1.2968467 1.3109009 1.3109009 1.4996305 1.4996305 1.5349033 1.5349033 1.6584071 1.6584071 1.7200734 1.7200734 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 86 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19932 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116652 -6.5116652 -6.5045725 -6.5045725 -6.5044790 -6.5044790 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771137 -3.2771137 -3.2564183 -3.2564183 -1.5116281 -1.5116281 -1.5105096 -1.5105096 -1.5078671 -1.5078671 -1.5046576 -1.5046576 -1.5044022 -1.5044022 -1.5020660 -1.5020660 -1.5010772 -1.5010772 -1.4991622 -1.4991622 -1.4985632 -1.4985632 -1.4968969 -1.4968969 -0.0628150 -0.0628150 0.0421774 0.0421774 0.2424366 0.2424366 0.2564115 0.2564115 0.4251829 0.4251829 0.4267808 0.4267808 0.4629313 0.4629313 0.4990105 0.4990105 0.5514435 0.5514435 0.6650102 0.6650102 0.7053340 0.7053340 0.8341873 0.8341873 0.8651831 0.8651831 1.0081303 1.0081303 1.0535565 1.0535565 1.1255235 1.1255235 1.1893151 1.1893151 1.2963057 1.2963057 1.3105172 1.3105172 1.4985643 1.4985643 1.5339993 1.5339993 1.6591523 1.6591523 1.7206891 1.7206891 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19820 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116652 -6.5116652 -6.5045726 -6.5045726 -6.5044789 -6.5044789 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116276 -1.5116276 -1.5105109 -1.5105109 -1.5078667 -1.5078667 -1.5046564 -1.5046564 -1.5044021 -1.5044021 -1.5020661 -1.5020661 -1.5010778 -1.5010778 -1.4991624 -1.4991624 -1.4985638 -1.4985638 -1.4968969 -1.4968969 -0.0628535 -0.0628535 0.0421756 0.0421756 0.2426455 0.2426455 0.2565538 0.2565538 0.4250866 0.4250866 0.4265139 0.4265139 0.4628878 0.4628878 0.4990007 0.4990007 0.5513334 0.5513334 0.6649983 0.6649983 0.7051497 0.7051497 0.8343346 0.8343346 0.8651989 0.8651989 1.0081348 1.0081348 1.0539810 1.0539810 1.1261958 1.1261958 1.1898918 1.1898918 1.2957653 1.2957653 1.3101366 1.3101366 1.4974981 1.4974981 1.5330956 1.5330956 1.6598969 1.6598969 1.7213048 1.7213048 1.9999273 1.9999273 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19707 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116652 -6.5116652 -6.5045727 -6.5045727 -6.5044788 -6.5044788 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116270 -1.5116270 -1.5105122 -1.5105122 -1.5078663 -1.5078663 -1.5046552 -1.5046552 -1.5044021 -1.5044021 -1.5020661 -1.5020661 -1.5010785 -1.5010785 -1.4991626 -1.4991626 -1.4985644 -1.4985644 -1.4968969 -1.4968969 -0.0628919 -0.0628919 0.0421738 0.0421738 0.2428547 0.2428547 0.2566958 0.2566958 0.4249676 0.4249676 0.4262699 0.4262699 0.4628440 0.4628440 0.4989910 0.4989910 0.5512241 0.5512241 0.6649862 0.6649862 0.7049667 0.7049667 0.8344814 0.8344814 0.8652137 0.8652137 1.0081390 1.0081390 1.0544072 1.0544072 1.1268685 1.1268685 1.1904689 1.1904689 1.2952255 1.2952255 1.3097589 1.3097589 1.4964321 1.4964321 1.5321924 1.5321924 1.6606410 1.6606410 1.7219205 1.7219205 1.9997605 1.9997605 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19595 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116652 -6.5116652 -6.5045728 -6.5045728 -6.5044787 -6.5044787 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116265 -1.5116265 -1.5105136 -1.5105136 -1.5078659 -1.5078659 -1.5046539 -1.5046539 -1.5044021 -1.5044021 -1.5020661 -1.5020661 -1.5010792 -1.5010792 -1.4991627 -1.4991627 -1.4985649 -1.4985649 -1.4968969 -1.4968969 -0.0629301 -0.0629301 0.0421719 0.0421719 0.2430642 0.2430642 0.2568376 0.2568376 0.4248185 0.4248185 0.4260559 0.4260559 0.4628001 0.4628001 0.4989812 0.4989812 0.5511157 0.5511157 0.6649738 0.6649738 0.7047849 0.7047849 0.8346278 0.8346278 0.8652276 0.8652276 1.0081431 1.0081431 1.0548348 1.0548348 1.1275417 1.1275417 1.1910463 1.1910463 1.2946864 1.2946864 1.3093842 1.3093842 1.4953662 1.4953662 1.5312895 1.5312895 1.6613845 1.6613845 1.7225361 1.7225361 1.9995930 1.9995930 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19482 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142324 -6.5142324 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116653 -6.5116653 -6.5045729 -6.5045729 -6.5044786 -6.5044786 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116259 -1.5116259 -1.5105149 -1.5105149 -1.5078655 -1.5078655 -1.5046527 -1.5046527 -1.5044021 -1.5044021 -1.5020662 -1.5020662 -1.5010799 -1.5010799 -1.4991629 -1.4991629 -1.4985655 -1.4985655 -1.4968969 -1.4968969 -0.0629682 -0.0629682 0.0421700 0.0421700 0.2432740 0.2432740 0.2569790 0.2569790 0.4246348 0.4246348 0.4258766 0.4258766 0.4627560 0.4627560 0.4989715 0.4989715 0.5510081 0.5510081 0.6649612 0.6649612 0.7046044 0.7046044 0.8347738 0.8347738 0.8652406 0.8652406 1.0081469 1.0081469 1.0552641 1.0552641 1.1282152 1.1282152 1.1916240 1.1916240 1.2941480 1.2941480 1.3090124 1.3090124 1.4943004 1.4943004 1.5303871 1.5303871 1.6621273 1.6621273 1.7231515 1.7231515 1.9994249 1.9994249 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19369 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116653 -6.5116653 -6.5045730 -6.5045730 -6.5044786 -6.5044786 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116254 -1.5116254 -1.5105162 -1.5105162 -1.5078652 -1.5078652 -1.5046515 -1.5046515 -1.5044021 -1.5044021 -1.5020662 -1.5020662 -1.5010806 -1.5010806 -1.4991630 -1.4991630 -1.4985660 -1.4985660 -1.4968968 -1.4968968 -0.0630062 -0.0630062 0.0421680 0.0421680 0.2434841 0.2434841 0.2571201 0.2571201 0.4244167 0.4244167 0.4257319 0.4257319 0.4627118 0.4627118 0.4989618 0.4989618 0.5509014 0.5509014 0.6649484 0.6649484 0.7044252 0.7044252 0.8349192 0.8349192 0.8652526 0.8652526 1.0081506 1.0081506 1.0556948 1.0556948 1.1288891 1.1288891 1.1922019 1.1922019 1.2936104 1.2936104 1.3086435 1.3086435 1.4932348 1.4932348 1.5294852 1.5294852 1.6628695 1.6628695 1.7237667 1.7237667 1.9992561 1.9992561 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19257 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116653 -6.5116653 -6.5045731 -6.5045731 -6.5044785 -6.5044785 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116248 -1.5116248 -1.5105175 -1.5105175 -1.5078648 -1.5078648 -1.5046502 -1.5046502 -1.5044020 -1.5044020 -1.5020662 -1.5020662 -1.5010812 -1.5010812 -1.4991632 -1.4991632 -1.4985666 -1.4985666 -1.4968968 -1.4968968 -0.0630441 -0.0630441 0.0421660 0.0421660 0.2436945 0.2436945 0.2572609 0.2572609 0.4241693 0.4241693 0.4256165 0.4256165 0.4626673 0.4626673 0.4989521 0.4989521 0.5507955 0.5507955 0.6649354 0.6649354 0.7042472 0.7042472 0.8350643 0.8350643 0.8652636 0.8652636 1.0081540 1.0081540 1.0561270 1.0561270 1.1295633 1.1295633 1.1927802 1.1927802 1.2930736 1.2930736 1.3082775 1.3082775 1.4921695 1.4921695 1.5285838 1.5285838 1.6636110 1.6636110 1.7243817 1.7243817 1.9990866 1.9990866 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 88 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)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19144 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141972 -6.5141972 -6.5119722 -6.5119722 -6.5116653 -6.5116653 -6.5045732 -6.5045732 -6.5044784 -6.5044784 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564183 -3.2564183 -1.5116243 -1.5116243 -1.5105188 -1.5105188 -1.5078644 -1.5078644 -1.5046490 -1.5046490 -1.5044020 -1.5044020 -1.5020662 -1.5020662 -1.5010819 -1.5010819 -1.4991634 -1.4991634 -1.4985671 -1.4985671 -1.4968968 -1.4968968 -0.0630818 -0.0630818 0.0421640 0.0421640 0.2439052 0.2439052 0.2574014 0.2574014 0.4238998 0.4238998 0.4255234 0.4255234 0.4626227 0.4626227 0.4989424 0.4989424 0.5506905 0.5506905 0.6649222 0.6649222 0.7040705 0.7040705 0.8352088 0.8352088 0.8652737 0.8652737 1.0081574 1.0081574 1.0565607 1.0565607 1.1302378 1.1302378 1.1933587 1.1933587 1.2925378 1.2925378 1.3079145 1.3079145 1.4911043 1.4911043 1.5276830 1.5276830 1.6643518 1.6643518 1.7249964 1.7249964 1.9989164 1.9989164 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19032 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141972 -6.5141972 -6.5119721 -6.5119721 -6.5116653 -6.5116653 -6.5045733 -6.5045733 -6.5044783 -6.5044783 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564182 -3.2564182 -1.5116237 -1.5116237 -1.5105201 -1.5105201 -1.5078640 -1.5078640 -1.5046478 -1.5046478 -1.5044020 -1.5044020 -1.5020662 -1.5020662 -1.5010826 -1.5010826 -1.4991635 -1.4991635 -1.4985676 -1.4985676 -1.4968967 -1.4968967 -0.0631194 -0.0631194 0.0421620 0.0421620 0.2441161 0.2441161 0.2575416 0.2575416 0.4236145 0.4236145 0.4254463 0.4254463 0.4625779 0.4625779 0.4989328 0.4989328 0.5505863 0.5505863 0.6649088 0.6649088 0.7038951 0.7038951 0.8353529 0.8353529 0.8652829 0.8652829 1.0081605 1.0081605 1.0569958 1.0569958 1.1309124 1.1309124 1.1939375 1.1939375 1.2920030 1.2920030 1.3075543 1.3075543 1.4900394 1.4900394 1.5267828 1.5267828 1.6650918 1.6650918 1.7256108 1.7256108 1.9987454 1.9987454 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18919 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142325 -6.5142325 -6.5141972 -6.5141972 -6.5119721 -6.5119721 -6.5116654 -6.5116654 -6.5045734 -6.5045734 -6.5044782 -6.5044782 -5.7618523 -5.7618523 -3.3049197 -3.3049197 -3.2771138 -3.2771138 -3.2564182 -3.2564182 -1.5116231 -1.5116231 -1.5105214 -1.5105214 -1.5078636 -1.5078636 -1.5046465 -1.5046465 -1.5044020 -1.5044020 -1.5020663 -1.5020663 -1.5010832 -1.5010832 -1.4991637 -1.4991637 -1.4985682 -1.4985682 -1.4968967 -1.4968967 -0.0631568 -0.0631568 0.0421599 0.0421599 0.2443274 0.2443274 0.2576814 0.2576814 0.4233183 0.4233183 0.4253803 0.4253803 0.4625329 0.4625329 0.4989232 0.4989232 0.5504829 0.5504829 0.6648951 0.6648951 0.7037210 0.7037210 0.8354966 0.8354966 0.8652912 0.8652912 1.0081635 1.0081635 1.0574323 1.0574323 1.1315872 1.1315872 1.1945165 1.1945165 1.2914692 1.2914692 1.3071970 1.3071970 1.4889748 1.4889748 1.5258833 1.5258833 1.6658311 1.6658311 1.7262248 1.7262248 1.9985737 1.9985737 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18806 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141991 -6.5141991 -6.5119740 -6.5119740 -6.5116679 -6.5116679 -6.5045768 -6.5045768 -6.5044819 -6.5044819 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116381 -1.5116381 -1.5105239 -1.5105239 -1.5078796 -1.5078796 -1.5046942 -1.5046942 -1.5044615 -1.5044615 -1.5020952 -1.5020952 -1.5010864 -1.5010864 -1.4991710 -1.4991710 -1.4986310 -1.4986310 -1.4969011 -1.4969011 -0.0631944 -0.0631944 0.0421577 0.0421577 0.2445385 0.2445385 0.2578190 0.2578190 0.4230098 0.4230098 0.4253216 0.4253216 0.4624844 0.4624844 0.4989109 0.4989109 0.5503731 0.5503731 0.6648794 0.6648794 0.7035420 0.7035420 0.8356383 0.8356383 0.8652973 0.8652973 1.0081646 1.0081646 1.0578676 1.0578676 1.1322506 1.1322506 1.1950768 1.1950768 1.2909280 1.2909280 1.3068397 1.3068397 1.4879060 1.4879060 1.5249543 1.5249543 1.6665667 1.6665667 1.7268093 1.7268093 1.9983904 1.9983904 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6801.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18694 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141991 -6.5141991 -6.5119739 -6.5119739 -6.5116679 -6.5116679 -6.5045769 -6.5045769 -6.5044818 -6.5044818 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116376 -1.5116376 -1.5105252 -1.5105252 -1.5078792 -1.5078792 -1.5046930 -1.5046930 -1.5044616 -1.5044616 -1.5020954 -1.5020954 -1.5010870 -1.5010870 -1.4991712 -1.4991712 -1.4986317 -1.4986317 -1.4969011 -1.4969011 -0.0632316 -0.0632316 0.0421555 0.0421555 0.2447502 0.2447502 0.2579582 0.2579582 0.4227004 0.4227004 0.4252691 0.4252691 0.4624391 0.4624391 0.4989013 0.4989013 0.5502713 0.5502713 0.6648653 0.6648653 0.7033704 0.7033704 0.8357810 0.8357810 0.8653038 0.8653038 1.0081674 1.0081674 1.0583069 1.0583069 1.1329255 1.1329255 1.1956561 1.1956561 1.2903964 1.2903964 1.3064881 1.3064881 1.4868419 1.4868419 1.5240562 1.5240562 1.6673043 1.6673043 1.7274222 1.7274222 1.9982170 1.9982170 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 88 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18581 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141992 -6.5141992 -6.5119739 -6.5119739 -6.5116679 -6.5116679 -6.5045770 -6.5045770 -6.5044818 -6.5044818 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116371 -1.5116371 -1.5105265 -1.5105265 -1.5078788 -1.5078788 -1.5046918 -1.5046918 -1.5044617 -1.5044617 -1.5020956 -1.5020956 -1.5010877 -1.5010877 -1.4991714 -1.4991714 -1.4986323 -1.4986323 -1.4969011 -1.4969011 -0.0632687 -0.0632687 0.0421534 0.0421534 0.2449621 0.2449621 0.2580969 0.2580969 0.4223871 0.4223871 0.4252208 0.4252208 0.4623936 0.4623936 0.4988917 0.4988917 0.5501704 0.5501704 0.6648510 0.6648510 0.7032001 0.7032001 0.8359233 0.8359233 0.8653093 0.8653093 1.0081699 1.0081699 1.0587475 1.0587475 1.1336004 1.1336004 1.1962355 1.1962355 1.2898661 1.2898661 1.3061393 1.3061393 1.4857782 1.4857782 1.5231588 1.5231588 1.6680411 1.6680411 1.7280347 1.7280347 1.9980427 1.9980427 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 88 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18468 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141992 -6.5141992 -6.5119739 -6.5119739 -6.5116679 -6.5116679 -6.5045771 -6.5045771 -6.5044817 -6.5044817 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116366 -1.5116366 -1.5105278 -1.5105278 -1.5078785 -1.5078785 -1.5046906 -1.5046906 -1.5044619 -1.5044619 -1.5020958 -1.5020958 -1.5010883 -1.5010883 -1.4991716 -1.4991716 -1.4986329 -1.4986329 -1.4969011 -1.4969011 -0.0633056 -0.0633056 0.0421512 0.0421512 0.2451743 0.2451743 0.2582353 0.2582353 0.4220710 0.4220710 0.4251756 0.4251756 0.4623480 0.4623480 0.4988821 0.4988821 0.5500703 0.5500703 0.6648365 0.6648365 0.7030310 0.7030310 0.8360651 0.8360651 0.8653140 0.8653140 1.0081724 1.0081724 1.0591893 1.0591893 1.1342753 1.1342753 1.1968151 1.1968151 1.2893370 1.2893370 1.3057934 1.3057934 1.4847148 1.4847148 1.5222623 1.5222623 1.6687770 1.6687770 1.7286465 1.7286465 1.9978675 1.9978675 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11335.613 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18356 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141992 -6.5141992 -6.5119739 -6.5119739 -6.5116679 -6.5116679 -6.5045772 -6.5045772 -6.5044816 -6.5044816 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116360 -1.5116360 -1.5105291 -1.5105291 -1.5078781 -1.5078781 -1.5046893 -1.5046893 -1.5044620 -1.5044620 -1.5020960 -1.5020960 -1.5010890 -1.5010890 -1.4991717 -1.4991717 -1.4986335 -1.4986335 -1.4969010 -1.4969010 -0.0633423 -0.0633423 0.0421490 0.0421490 0.2453866 0.2453866 0.2583733 0.2583733 0.4217527 0.4217527 0.4251328 0.4251328 0.4623023 0.4623023 0.4988726 0.4988726 0.5499710 0.5499710 0.6648218 0.6648218 0.7028632 0.7028632 0.8362064 0.8362064 0.8653179 0.8653179 1.0081748 1.0081748 1.0596325 1.0596325 1.1349500 1.1349500 1.1973949 1.1973949 1.2888093 1.2888093 1.3054503 1.3054503 1.4836518 1.4836518 1.5213666 1.5213666 1.6695119 1.6695119 1.7292578 1.7292578 1.9976914 1.9976914 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 88 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18243 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141992 -6.5141992 -6.5119739 -6.5119739 -6.5116680 -6.5116680 -6.5045773 -6.5045773 -6.5044815 -6.5044815 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116355 -1.5116355 -1.5105304 -1.5105304 -1.5078778 -1.5078778 -1.5046881 -1.5046881 -1.5044621 -1.5044621 -1.5020962 -1.5020962 -1.5010896 -1.5010896 -1.4991719 -1.4991719 -1.4986341 -1.4986341 -1.4969010 -1.4969010 -0.0633790 -0.0633790 0.0421467 0.0421467 0.2455991 0.2455991 0.2585110 0.2585110 0.4214328 0.4214328 0.4250919 0.4250919 0.4622564 0.4622564 0.4988631 0.4988631 0.5498726 0.5498726 0.6648069 0.6648069 0.7026967 0.7026967 0.8363473 0.8363473 0.8653208 0.8653208 1.0081771 1.0081771 1.0600769 1.0600769 1.1356245 1.1356245 1.1979747 1.1979747 1.2882831 1.2882831 1.3051100 1.3051100 1.4825892 1.4825892 1.5204718 1.5204718 1.6702460 1.6702460 1.7298685 1.7298685 1.9975144 1.9975144 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 88 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)) : 0.130 3487.881 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18131 0.50000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141992 -6.5141992 -6.5119739 -6.5119739 -6.5116680 -6.5116680 -6.5045774 -6.5045774 -6.5044814 -6.5044814 -5.7618523 -5.7618523 -3.3049206 -3.3049206 -3.2771141 -3.2771141 -3.2564198 -3.2564198 -1.5116350 -1.5116350 -1.5105317 -1.5105317 -1.5078774 -1.5078774 -1.5046869 -1.5046869 -1.5044622 -1.5044622 -1.5020964 -1.5020964 -1.5010903 -1.5010903 -1.4991721 -1.4991721 -1.4986346 -1.4986346 -1.4969010 -1.4969010 -0.0634154 -0.0634154 0.0421444 0.0421444 0.2458118 0.2458118 0.2586482 0.2586482 0.4211116 0.4211116 0.4250526 0.4250526 0.4622104 0.4622104 0.4988536 0.4988536 0.5497749 0.5497749 0.6647918 0.6647918 0.7025314 0.7025314 0.8364877 0.8364877 0.8653229 0.8653229 1.0081792 1.0081792 1.0605225 1.0605225 1.1362988 1.1362988 1.1985546 1.1985546 1.2877583 1.2877583 1.3047725 1.3047725 1.4815270 1.4815270 1.5195779 1.5195779 1.6709791 1.6709791 1.7304785 1.7304785 1.9973364 1.9973364 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18018 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142336 -6.5141979 -6.5141979 -6.5119706 -6.5119706 -6.5116671 -6.5116671 -6.5045758 -6.5045758 -6.5044800 -6.5044800 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115850 -1.5115850 -1.5105245 -1.5105245 -1.5078621 -1.5078621 -1.5046660 -1.5046660 -1.5044560 -1.5044560 -1.5020863 -1.5020863 -1.5010769 -1.5010769 -1.4991371 -1.4991371 -1.4986323 -1.4986323 -1.4968483 -1.4968483 -0.0634518 -0.0634518 0.0421426 0.0421426 0.2460248 0.2460248 0.2587857 0.2587857 0.4207911 0.4207911 0.4250152 0.4250152 0.4621688 0.4621688 0.4988444 0.4988444 0.5496829 0.5496829 0.6647774 0.6647774 0.7023737 0.7023737 0.8366283 0.8366283 0.8653248 0.8653248 1.0081816 1.0081816 1.0609705 1.0609705 1.1369735 1.1369735 1.1991352 1.1991352 1.2872366 1.2872366 1.3044409 1.3044409 1.4804710 1.4804710 1.5186864 1.5186864 1.6717249 1.6717249 1.7311700 1.7311700 1.9971684 1.9971684 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17905 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142336 -6.5141979 -6.5141979 -6.5119706 -6.5119706 -6.5116671 -6.5116671 -6.5045759 -6.5045759 -6.5044799 -6.5044799 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115846 -1.5115846 -1.5105258 -1.5105258 -1.5078618 -1.5078618 -1.5046647 -1.5046647 -1.5044562 -1.5044562 -1.5020864 -1.5020864 -1.5010776 -1.5010776 -1.4991374 -1.4991374 -1.4986328 -1.4986328 -1.4968484 -1.4968484 -0.0634879 -0.0634879 0.0421403 0.0421403 0.2462379 0.2462379 0.2589222 0.2589222 0.4204684 0.4204684 0.4249782 0.4249782 0.4621225 0.4621225 0.4988349 0.4988349 0.5495869 0.5495869 0.6647619 0.6647619 0.7022110 0.7022110 0.8367678 0.8367678 0.8653252 0.8653252 1.0081836 1.0081836 1.0614185 1.0614185 1.1376471 1.1376471 1.1997152 1.1997152 1.2867150 1.2867150 1.3041090 1.3041090 1.4794096 1.4794096 1.5177944 1.5177944 1.6724561 1.6724561 1.7317786 1.7317786 1.9969885 1.9969885 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17793 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141979 -6.5141979 -6.5119706 -6.5119706 -6.5116672 -6.5116672 -6.5045760 -6.5045760 -6.5044798 -6.5044798 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115843 -1.5115843 -1.5105270 -1.5105270 -1.5078614 -1.5078614 -1.5046635 -1.5046635 -1.5044563 -1.5044563 -1.5020866 -1.5020866 -1.5010783 -1.5010783 -1.4991376 -1.4991376 -1.4986334 -1.4986334 -1.4968485 -1.4968485 -0.0635240 -0.0635240 0.0421379 0.0421379 0.2464510 0.2464510 0.2590582 0.2590582 0.4201451 0.4201451 0.4249420 0.4249420 0.4620760 0.4620760 0.4988255 0.4988255 0.5494917 0.5494917 0.6647462 0.6647462 0.7020496 0.7020496 0.8369068 0.8369068 0.8653247 0.8653247 1.0081856 1.0081856 1.0618677 1.0618677 1.1383204 1.1383204 1.2002952 1.2002952 1.2861952 1.2861952 1.3037798 1.3037798 1.4783487 1.4783487 1.5169035 1.5169035 1.6731862 1.6731862 1.7323865 1.7323865 1.9968074 1.9968074 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17680 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116672 -6.5116672 -6.5045761 -6.5045761 -6.5044797 -6.5044797 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115840 -1.5115840 -1.5105282 -1.5105282 -1.5078611 -1.5078611 -1.5046623 -1.5046623 -1.5044564 -1.5044564 -1.5020868 -1.5020868 -1.5010790 -1.5010790 -1.4991379 -1.4991379 -1.4986340 -1.4986340 -1.4968486 -1.4968486 -0.0635598 -0.0635598 0.0421355 0.0421355 0.2466643 0.2466643 0.2591939 0.2591939 0.4198214 0.4198214 0.4249067 0.4249067 0.4620295 0.4620295 0.4988161 0.4988161 0.5493973 0.5493973 0.6647304 0.6647304 0.7018894 0.7018894 0.8370454 0.8370454 0.8653234 0.8653234 1.0081875 1.0081875 1.0623180 1.0623180 1.1389933 1.1389933 1.2008752 1.2008752 1.2856772 1.2856772 1.3034535 1.3034535 1.4772883 1.4772883 1.5160136 1.5160136 1.6739152 1.6739152 1.7329935 1.7329935 1.9966252 1.9966252 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11141.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17568 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116672 -6.5116672 -6.5045762 -6.5045762 -6.5044796 -6.5044796 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115837 -1.5115837 -1.5105295 -1.5105295 -1.5078608 -1.5078608 -1.5046611 -1.5046611 -1.5044565 -1.5044565 -1.5020869 -1.5020869 -1.5010796 -1.5010796 -1.4991381 -1.4991381 -1.4986346 -1.4986346 -1.4968487 -1.4968487 -0.0635956 -0.0635956 0.0421331 0.0421331 0.2468777 0.2468777 0.2593291 0.2593291 0.4194975 0.4194975 0.4248720 0.4248720 0.4619828 0.4619828 0.4988067 0.4988067 0.5493037 0.5493037 0.6647143 0.6647143 0.7017305 0.7017305 0.8371835 0.8371835 0.8653212 0.8653212 1.0081893 1.0081893 1.0627694 1.0627694 1.1396655 1.1396655 1.2014552 1.2014552 1.2851610 1.2851610 1.3031299 1.3031299 1.4762283 1.4762283 1.5151248 1.5151248 1.6746432 1.6746432 1.7335996 1.7335996 1.9964419 1.9964419 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 88 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)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17455 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116672 -6.5116672 -6.5045763 -6.5045763 -6.5044796 -6.5044796 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115833 -1.5115833 -1.5105307 -1.5105307 -1.5078604 -1.5078604 -1.5046599 -1.5046599 -1.5044566 -1.5044566 -1.5020871 -1.5020871 -1.5010803 -1.5010803 -1.4991384 -1.4991384 -1.4986351 -1.4986351 -1.4968488 -1.4968488 -0.0636311 -0.0636311 0.0421307 0.0421307 0.2470912 0.2470912 0.2594639 0.2594639 0.4191735 0.4191735 0.4248379 0.4248379 0.4619360 0.4619360 0.4987974 0.4987974 0.5492110 0.5492110 0.6646981 0.6646981 0.7015729 0.7015729 0.8373211 0.8373211 0.8653183 0.8653183 1.0081910 1.0081910 1.0632219 1.0632219 1.1403373 1.1403373 1.2020352 1.2020352 1.2846467 1.2846467 1.3028090 1.3028090 1.4751689 1.4751689 1.5142372 1.5142372 1.6753700 1.6753700 1.7342048 1.7342048 1.9962574 1.9962574 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17342 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116672 -6.5116672 -6.5045764 -6.5045764 -6.5044795 -6.5044795 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115830 -1.5115830 -1.5105319 -1.5105319 -1.5078601 -1.5078601 -1.5046588 -1.5046588 -1.5044567 -1.5044567 -1.5020872 -1.5020872 -1.5010810 -1.5010810 -1.4991387 -1.4991387 -1.4986357 -1.4986357 -1.4968489 -1.4968489 -0.0636666 -0.0636666 0.0421282 0.0421282 0.2473048 0.2473048 0.2595983 0.2595983 0.4188494 0.4188494 0.4248044 0.4248044 0.4618890 0.4618890 0.4987881 0.4987881 0.5491190 0.5491190 0.6646817 0.6646817 0.7014165 0.7014165 0.8374582 0.8374582 0.8653145 0.8653145 1.0081927 1.0081927 1.0636754 1.0636754 1.1410083 1.1410083 1.2026150 1.2026150 1.2841344 1.2841344 1.3024910 1.3024910 1.4741101 1.4741101 1.5133507 1.5133507 1.6760957 1.6760957 1.7348091 1.7348091 1.9960717 1.9960717 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 88 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)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17230 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116673 -6.5116673 -6.5045765 -6.5045765 -6.5044794 -6.5044794 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115827 -1.5115827 -1.5105331 -1.5105331 -1.5078597 -1.5078597 -1.5046576 -1.5046576 -1.5044568 -1.5044568 -1.5020874 -1.5020874 -1.5010817 -1.5010817 -1.4991389 -1.4991389 -1.4986362 -1.4986362 -1.4968490 -1.4968490 -0.0637018 -0.0637018 0.0421257 0.0421257 0.2475185 0.2475185 0.2597322 0.2597322 0.4185252 0.4185252 0.4247713 0.4247713 0.4618420 0.4618420 0.4987788 0.4987788 0.5490278 0.5490278 0.6646651 0.6646651 0.7012615 0.7012615 0.8375949 0.8375949 0.8653099 0.8653099 1.0081944 1.0081944 1.0641300 1.0641300 1.1416786 1.1416786 1.2031948 1.2031948 1.2836241 1.2836241 1.3021757 1.3021757 1.4730518 1.4730518 1.5124654 1.5124654 1.6768201 1.6768201 1.7354124 1.7354124 1.9958847 1.9958847 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 88 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)) : 0.120 3713.949 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17117 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116673 -6.5116673 -6.5045766 -6.5045766 -6.5044793 -6.5044793 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115824 -1.5115824 -1.5105344 -1.5105344 -1.5078594 -1.5078594 -1.5046564 -1.5046564 -1.5044569 -1.5044569 -1.5020876 -1.5020876 -1.5010823 -1.5010823 -1.4991392 -1.4991392 -1.4986368 -1.4986368 -1.4968491 -1.4968491 -0.0637369 -0.0637369 0.0421232 0.0421232 0.2477323 0.2477323 0.2598657 0.2598657 0.4182012 0.4182012 0.4247387 0.4247387 0.4617949 0.4617949 0.4987695 0.4987695 0.5489374 0.5489374 0.6646484 0.6646484 0.7011076 0.7011076 0.8377311 0.8377311 0.8653046 0.8653046 1.0081960 1.0081960 1.0645855 1.0645855 1.1423482 1.1423482 1.2037744 1.2037744 1.2831160 1.2831160 1.3018632 1.3018632 1.4719940 1.4719940 1.5115814 1.5115814 1.6775433 1.6775433 1.7360147 1.7360147 1.9956964 1.9956964 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6685.108 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3428.260 Mflops Seclr4(Backtransform (CPU)) : 0.010 1059.599 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.17005 0.50000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119706 -6.5119706 -6.5116673 -6.5116673 -6.5045766 -6.5045766 -6.5044793 -6.5044793 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771141 -3.2771141 -3.2564194 -3.2564194 -1.5115820 -1.5115820 -1.5105356 -1.5105356 -1.5078591 -1.5078591 -1.5046552 -1.5046552 -1.5044570 -1.5044570 -1.5020877 -1.5020877 -1.5010830 -1.5010830 -1.4991394 -1.4991394 -1.4986373 -1.4986373 -1.4968492 -1.4968492 -0.0637719 -0.0637719 0.0421207 0.0421207 0.2479461 0.2479461 0.2599987 0.2599987 0.4178772 0.4178772 0.4247064 0.4247064 0.4617477 0.4617477 0.4987602 0.4987602 0.5488478 0.5488478 0.6646315 0.6646315 0.7009550 0.7009550 0.8378668 0.8378668 0.8652984 0.8652984 1.0081975 1.0081975 1.0650421 1.0650421 1.1430168 1.1430168 1.2043539 1.2043539 1.2826101 1.2826101 1.3015535 1.3015535 1.4709369 1.4709369 1.5106986 1.5106986 1.6782653 1.6782653 1.7366159 1.7366159 1.9955067 1.9955067 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4692.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16892 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141980 -6.5141980 -6.5119696 -6.5119696 -6.5116658 -6.5116658 -6.5045740 -6.5045740 -6.5044775 -6.5044775 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115810 -1.5115810 -1.5105287 -1.5105287 -1.5078571 -1.5078571 -1.5046532 -1.5046532 -1.5044551 -1.5044551 -1.5020499 -1.5020499 -1.5010615 -1.5010615 -1.4991166 -1.4991166 -1.4985554 -1.4985554 -1.4968471 -1.4968471 -0.0638067 -0.0638067 0.0421182 0.0421182 0.2481602 0.2481602 0.2601315 0.2601315 0.4175534 0.4175534 0.4246760 0.4246760 0.4617022 0.4617022 0.4987520 0.4987520 0.5487614 0.5487614 0.6646151 0.6646151 0.7008056 0.7008056 0.8380024 0.8380024 0.8652953 0.8652953 1.0082001 1.0082001 1.0655009 1.0655009 1.1436850 1.1436850 1.2049333 1.2049333 1.2821078 1.2821078 1.3012493 1.3012493 1.4699066 1.4699066 1.5098399 1.5098399 1.6789875 1.6789875 1.7372642 1.7372642 1.9953159 1.9953159 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16779 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119696 -6.5119696 -6.5116658 -6.5116658 -6.5045741 -6.5045741 -6.5044774 -6.5044774 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115807 -1.5115807 -1.5105299 -1.5105299 -1.5078568 -1.5078568 -1.5046520 -1.5046520 -1.5044552 -1.5044552 -1.5020501 -1.5020501 -1.5010623 -1.5010623 -1.4991169 -1.4991169 -1.4985562 -1.4985562 -1.4968472 -1.4968472 -0.0638413 -0.0638413 0.0421156 0.0421156 0.2483740 0.2483740 0.2602636 0.2602636 0.4172299 0.4172299 0.4246445 0.4246445 0.4616548 0.4616548 0.4987428 0.4987428 0.5486734 0.5486734 0.6645978 0.6645978 0.7006556 0.7006556 0.8381372 0.8381372 0.8652876 0.8652876 1.0082016 1.0082016 1.0659593 1.0659593 1.1443517 1.1443517 1.2055124 1.2055124 1.2816066 1.2816066 1.3009451 1.3009451 1.4688506 1.4688506 1.5089597 1.5089597 1.6797068 1.6797068 1.7378630 1.7378630 1.9951234 1.9951234 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16667 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119696 -6.5119696 -6.5116658 -6.5116658 -6.5045742 -6.5045742 -6.5044774 -6.5044774 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115804 -1.5115804 -1.5105311 -1.5105311 -1.5078564 -1.5078564 -1.5046508 -1.5046508 -1.5044552 -1.5044552 -1.5020504 -1.5020504 -1.5010630 -1.5010630 -1.4991171 -1.4991171 -1.4985571 -1.4985571 -1.4968473 -1.4968473 -0.0638757 -0.0638757 0.0421130 0.0421130 0.2485879 0.2485879 0.2603952 0.2603952 0.4169066 0.4169066 0.4246133 0.4246133 0.4616073 0.4616073 0.4987336 0.4987336 0.5485861 0.5485861 0.6645804 0.6645804 0.7005068 0.7005068 0.8382715 0.8382715 0.8652791 0.8652791 1.0082031 1.0082031 1.0664187 1.0664187 1.1450174 1.1450174 1.2060912 1.2060912 1.2811078 1.2811078 1.3006437 1.3006437 1.4677952 1.4677952 1.5080808 1.5080808 1.6804248 1.6804248 1.7384607 1.7384607 1.9949294 1.9949294 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16554 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141980 -6.5141980 -6.5119696 -6.5119696 -6.5116658 -6.5116658 -6.5045743 -6.5045743 -6.5044773 -6.5044773 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115800 -1.5115800 -1.5105323 -1.5105323 -1.5078561 -1.5078561 -1.5046496 -1.5046496 -1.5044553 -1.5044553 -1.5020506 -1.5020506 -1.5010638 -1.5010638 -1.4991174 -1.4991174 -1.4985579 -1.4985579 -1.4968473 -1.4968473 -0.0639100 -0.0639100 0.0421104 0.0421104 0.2488018 0.2488018 0.2605264 0.2605264 0.4165835 0.4165835 0.4245825 0.4245825 0.4615598 0.4615598 0.4987245 0.4987245 0.5484996 0.5484996 0.6645628 0.6645628 0.7003592 0.7003592 0.8384054 0.8384054 0.8652698 0.8652698 1.0082045 1.0082045 1.0668788 1.0668788 1.1456818 1.1456818 1.2066698 1.2066698 1.2806115 1.2806115 1.3003451 1.3003451 1.4667404 1.4667404 1.5072034 1.5072034 1.6811415 1.6811415 1.7390572 1.7390572 1.9947339 1.9947339 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16441 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116659 -6.5116659 -6.5045743 -6.5045743 -6.5044772 -6.5044772 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115797 -1.5115797 -1.5105335 -1.5105335 -1.5078558 -1.5078558 -1.5046484 -1.5046484 -1.5044554 -1.5044554 -1.5020509 -1.5020509 -1.5010645 -1.5010645 -1.4991176 -1.4991176 -1.4985588 -1.4985588 -1.4968474 -1.4968474 -0.0639442 -0.0639442 0.0421078 0.0421078 0.2490157 0.2490157 0.2606570 0.2606570 0.4162609 0.4162609 0.4245519 0.4245519 0.4615122 0.4615122 0.4987154 0.4987154 0.5484139 0.5484139 0.6645451 0.6645451 0.7002129 0.7002129 0.8385387 0.8385387 0.8652598 0.8652598 1.0082060 1.0082060 1.0673399 1.0673399 1.1463451 1.1463451 1.2072481 1.2072481 1.2801179 1.2801179 1.3000493 1.3000493 1.4656864 1.4656864 1.5063275 1.5063275 1.6818567 1.6818567 1.7396524 1.7396524 1.9945368 1.9945368 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16329 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142338 -6.5142338 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116659 -6.5116659 -6.5045744 -6.5045744 -6.5044772 -6.5044772 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115794 -1.5115794 -1.5105348 -1.5105348 -1.5078554 -1.5078554 -1.5046473 -1.5046473 -1.5044555 -1.5044555 -1.5020511 -1.5020511 -1.5010652 -1.5010652 -1.4991179 -1.4991179 -1.4985596 -1.4985596 -1.4968475 -1.4968475 -0.0639781 -0.0639781 0.0421052 0.0421052 0.2492295 0.2492295 0.2607872 0.2607872 0.4159385 0.4159385 0.4245217 0.4245217 0.4614645 0.4614645 0.4987064 0.4987064 0.5483290 0.5483290 0.6645272 0.6645272 0.7000679 0.7000679 0.8386716 0.8386716 0.8652490 0.8652490 1.0082074 1.0082074 1.0678018 1.0678018 1.1470070 1.1470070 1.2078261 1.2078261 1.2796269 1.2796269 1.2997562 1.2997562 1.4646330 1.4646330 1.5054530 1.5054530 1.6825705 1.6825705 1.7402463 1.7402463 1.9943381 1.9943381 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) : 0.1 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 15 690 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16216 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116659 -6.5116659 -6.5045745 -6.5045745 -6.5044771 -6.5044771 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115791 -1.5115791 -1.5105360 -1.5105360 -1.5078551 -1.5078551 -1.5046461 -1.5046461 -1.5044556 -1.5044556 -1.5020513 -1.5020513 -1.5010660 -1.5010660 -1.4991181 -1.4991181 -1.4985604 -1.4985604 -1.4968476 -1.4968476 -0.0640119 -0.0640119 0.0421025 0.0421025 0.2494433 0.2494433 0.2609168 0.2609168 0.4156166 0.4156166 0.4244917 0.4244917 0.4614167 0.4614167 0.4986973 0.4986973 0.5482449 0.5482449 0.6645092 0.6645092 0.6999241 0.6999241 0.8388040 0.8388040 0.8652376 0.8652376 1.0082088 1.0082088 1.0682644 1.0682644 1.1476676 1.1476676 1.2084036 1.2084036 1.2791387 1.2791387 1.2994660 1.2994660 1.4635804 1.4635804 1.5045800 1.5045800 1.6832828 1.6832828 1.7408390 1.7408390 1.9941377 1.9941377 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16104 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116659 -6.5116659 -6.5045746 -6.5045746 -6.5044770 -6.5044770 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115787 -1.5115787 -1.5105371 -1.5105371 -1.5078548 -1.5078548 -1.5046449 -1.5046449 -1.5044557 -1.5044557 -1.5020516 -1.5020516 -1.5010667 -1.5010667 -1.4991183 -1.4991183 -1.4985613 -1.4985613 -1.4968477 -1.4968477 -0.0640455 -0.0640455 0.0420999 0.0420999 0.2496571 0.2496571 0.2610460 0.2610460 0.4152951 0.4152951 0.4244619 0.4244619 0.4613689 0.4613689 0.4986883 0.4986883 0.5481615 0.5481615 0.6644910 0.6644910 0.6997816 0.6997816 0.8389360 0.8389360 0.8652253 0.8652253 1.0082102 1.0082102 1.0687279 1.0687279 1.1483266 1.1483266 1.2089808 1.2089808 1.2786534 1.2786534 1.2991785 1.2991785 1.4625284 1.4625284 1.5037086 1.5037086 1.6839937 1.6839937 1.7414302 1.7414302 1.9939355 1.9939355 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15991 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116659 -6.5116659 -6.5045747 -6.5045747 -6.5044770 -6.5044770 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115784 -1.5115784 -1.5105383 -1.5105383 -1.5078544 -1.5078544 -1.5046437 -1.5046437 -1.5044558 -1.5044558 -1.5020518 -1.5020518 -1.5010674 -1.5010674 -1.4991186 -1.4991186 -1.4985621 -1.4985621 -1.4968478 -1.4968478 -0.0640790 -0.0640790 0.0420972 0.0420972 0.2498707 0.2498707 0.2611746 0.2611746 0.4149741 0.4149741 0.4244324 0.4244324 0.4613211 0.4613211 0.4986793 0.4986793 0.5480789 0.5480789 0.6644727 0.6644727 0.6996403 0.6996403 0.8390675 0.8390675 0.8652124 0.8652124 1.0082116 1.0082116 1.0691921 1.0691921 1.1489841 1.1489841 1.2095576 1.2095576 1.2781711 1.2781711 1.2988939 1.2988939 1.4614773 1.4614773 1.5028388 1.5028388 1.6847030 1.6847030 1.7420201 1.7420201 1.9937316 1.9937316 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15878 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116660 -6.5116660 -6.5045748 -6.5045748 -6.5044769 -6.5044769 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115781 -1.5115781 -1.5105395 -1.5105395 -1.5078541 -1.5078541 -1.5046426 -1.5046426 -1.5044559 -1.5044559 -1.5020521 -1.5020521 -1.5010681 -1.5010681 -1.4991188 -1.4991188 -1.4985629 -1.4985629 -1.4968479 -1.4968479 -0.0641122 -0.0641122 0.0420945 0.0420945 0.2500843 0.2500843 0.2613028 0.2613028 0.4146535 0.4146535 0.4244032 0.4244032 0.4612732 0.4612732 0.4986704 0.4986704 0.5479970 0.5479970 0.6644543 0.6644543 0.6995002 0.6995002 0.8391984 0.8391984 0.8651987 0.8651987 1.0082131 1.0082131 1.0696570 1.0696570 1.1496399 1.1496399 1.2101339 1.2101339 1.2776918 1.2776918 1.2986121 1.2986121 1.4604269 1.4604269 1.5019706 1.5019706 1.6854107 1.6854107 1.7426086 1.7426086 1.9935259 1.9935259 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15766 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142339 -6.5142339 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116660 -6.5116660 -6.5045749 -6.5045749 -6.5044768 -6.5044768 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115778 -1.5115778 -1.5105407 -1.5105407 -1.5078538 -1.5078538 -1.5046414 -1.5046414 -1.5044560 -1.5044560 -1.5020523 -1.5020523 -1.5010689 -1.5010689 -1.4991191 -1.4991191 -1.4985637 -1.4985637 -1.4968479 -1.4968479 -0.0641453 -0.0641453 0.0420917 0.0420917 0.2502978 0.2502978 0.2614303 0.2614303 0.4143335 0.4143335 0.4243742 0.4243742 0.4612253 0.4612253 0.4986615 0.4986615 0.5479159 0.5479159 0.6644357 0.6644357 0.6993614 0.6993614 0.8393290 0.8393290 0.8651843 0.8651843 1.0082145 1.0082145 1.0701226 1.0701226 1.1502940 1.1502940 1.2107097 1.2107097 1.2772157 1.2772157 1.2983331 1.2983331 1.4593773 1.4593773 1.5011041 1.5011041 1.6861168 1.6861168 1.7431956 1.7431956 1.9933182 1.9933182 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15653 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116660 -6.5116660 -6.5045750 -6.5045750 -6.5044768 -6.5044768 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564190 -3.2564190 -1.5115774 -1.5115774 -1.5105419 -1.5105419 -1.5078534 -1.5078534 -1.5046403 -1.5046403 -1.5044561 -1.5044561 -1.5020525 -1.5020525 -1.5010696 -1.5010696 -1.4991193 -1.4991193 -1.4985645 -1.4985645 -1.4968480 -1.4968480 -0.0641782 -0.0641782 0.0420890 0.0420890 0.2505112 0.2505112 0.2615574 0.2615574 0.4140140 0.4140140 0.4243455 0.4243455 0.4611773 0.4611773 0.4986526 0.4986526 0.5478356 0.5478356 0.6644170 0.6644170 0.6992239 0.6992239 0.8394590 0.8394590 0.8651693 0.8651693 1.0082159 1.0082159 1.0705889 1.0705889 1.1509462 1.1509462 1.2112850 1.2112850 1.2767427 1.2767427 1.2980570 1.2980570 1.4583285 1.4583285 1.5002393 1.5002393 1.6868213 1.6868213 1.7437811 1.7437811 1.9931087 1.9931087 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15541 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116660 -6.5116660 -6.5045751 -6.5045751 -6.5044767 -6.5044767 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115771 -1.5115771 -1.5105430 -1.5105430 -1.5078531 -1.5078531 -1.5046391 -1.5046391 -1.5044562 -1.5044562 -1.5020528 -1.5020528 -1.5010703 -1.5010703 -1.4991196 -1.4991196 -1.4985653 -1.4985653 -1.4968481 -1.4968481 -0.0642110 -0.0642110 0.0420863 0.0420863 0.2507244 0.2507244 0.2616839 0.2616839 0.4136950 0.4136950 0.4243170 0.4243170 0.4611294 0.4611294 0.4986438 0.4986438 0.5477560 0.5477560 0.6643981 0.6643981 0.6990875 0.6990875 0.8395886 0.8395886 0.8651535 0.8651535 1.0082173 1.0082173 1.0710558 1.0710558 1.1515965 1.1515965 1.2118597 1.2118597 1.2762732 1.2762732 1.2977837 1.2977837 1.4572805 1.4572805 1.4993762 1.4993762 1.6875242 1.6875242 1.7443651 1.7443651 1.9928972 1.9928972 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15428 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116660 -6.5116660 -6.5045752 -6.5045752 -6.5044766 -6.5044766 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115768 -1.5115768 -1.5105442 -1.5105442 -1.5078528 -1.5078528 -1.5046380 -1.5046380 -1.5044563 -1.5044563 -1.5020530 -1.5020530 -1.5010710 -1.5010710 -1.4991198 -1.4991198 -1.4985661 -1.4985661 -1.4968482 -1.4968482 -0.0642436 -0.0642436 0.0420835 0.0420835 0.2509375 0.2509375 0.2618099 0.2618099 0.4133767 0.4133767 0.4242887 0.4242887 0.4610814 0.4610814 0.4986350 0.4986350 0.5476771 0.5476771 0.6643792 0.6643792 0.6989524 0.6989524 0.8397176 0.8397176 0.8651371 0.8651371 1.0082187 1.0082187 1.0715234 1.0715234 1.1522448 1.1522448 1.2124338 1.2124338 1.2758070 1.2758070 1.2975133 1.2975133 1.4562334 1.4562334 1.4985149 1.4985149 1.6882253 1.6882253 1.7449475 1.7449475 1.9926836 1.9926836 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15315 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141981 -6.5141981 -6.5119696 -6.5119696 -6.5116661 -6.5116661 -6.5045753 -6.5045753 -6.5044766 -6.5044766 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115765 -1.5115765 -1.5105454 -1.5105454 -1.5078525 -1.5078525 -1.5046368 -1.5046368 -1.5044563 -1.5044563 -1.5020532 -1.5020532 -1.5010717 -1.5010717 -1.4991200 -1.4991200 -1.4985669 -1.4985669 -1.4968483 -1.4968483 -0.0642759 -0.0642759 0.0420807 0.0420807 0.2511505 0.2511505 0.2619353 0.2619353 0.4130590 0.4130590 0.4242606 0.4242606 0.4610333 0.4610333 0.4986262 0.4986262 0.5475990 0.5475990 0.6643601 0.6643601 0.6988186 0.6988186 0.8398462 0.8398462 0.8651199 0.8651199 1.0082202 1.0082202 1.0719915 1.0719915 1.1528909 1.1528909 1.2130073 1.2130073 1.2753445 1.2753445 1.2972457 1.2972457 1.4551871 1.4551871 1.4976553 1.4976553 1.6889247 1.6889247 1.7455283 1.7455283 1.9924679 1.9924679 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15203 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116661 -6.5116661 -6.5045754 -6.5045754 -6.5044765 -6.5044765 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115761 -1.5115761 -1.5105465 -1.5105465 -1.5078521 -1.5078521 -1.5046357 -1.5046357 -1.5044564 -1.5044564 -1.5020535 -1.5020535 -1.5010724 -1.5010724 -1.4991203 -1.4991203 -1.4985676 -1.4985676 -1.4968483 -1.4968483 -0.0643081 -0.0643081 0.0420779 0.0420779 0.2513632 0.2513632 0.2620601 0.2620601 0.4127419 0.4127419 0.4242328 0.4242328 0.4609853 0.4609853 0.4986175 0.4986175 0.5475217 0.5475217 0.6643409 0.6643409 0.6986859 0.6986859 0.8399744 0.8399744 0.8651021 0.8651021 1.0082216 1.0082216 1.0724602 1.0724602 1.1535348 1.1535348 1.2135801 1.2135801 1.2748855 1.2748855 1.2969810 1.2969810 1.4541417 1.4541417 1.4967977 1.4967977 1.6896224 1.6896224 1.7461075 1.7461075 1.9922501 1.9922501 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15090 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142340 -6.5142340 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116661 -6.5116661 -6.5045755 -6.5045755 -6.5044764 -6.5044764 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115758 -1.5115758 -1.5105477 -1.5105477 -1.5078518 -1.5078518 -1.5046345 -1.5046345 -1.5044565 -1.5044565 -1.5020537 -1.5020537 -1.5010730 -1.5010730 -1.4991205 -1.4991205 -1.4985684 -1.4985684 -1.4968484 -1.4968484 -0.0643402 -0.0643402 0.0420752 0.0420752 0.2515758 0.2515758 0.2621844 0.2621844 0.4124255 0.4124255 0.4242052 0.4242052 0.4609373 0.4609373 0.4986088 0.4986088 0.5474451 0.5474451 0.6643216 0.6643216 0.6985545 0.6985545 0.8401020 0.8401020 0.8650837 0.8650837 1.0082231 1.0082231 1.0729295 1.0729295 1.1541763 1.1541763 1.2141521 1.2141521 1.2744303 1.2744303 1.2967193 1.2967193 1.4530972 1.4530972 1.4959419 1.4959419 1.6903183 1.6903183 1.7466850 1.7466850 1.9920301 1.9920301 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14977 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142341 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116661 -6.5116661 -6.5045755 -6.5045755 -6.5044764 -6.5044764 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115755 -1.5115755 -1.5105488 -1.5105488 -1.5078515 -1.5078515 -1.5046334 -1.5046334 -1.5044566 -1.5044566 -1.5020539 -1.5020539 -1.5010737 -1.5010737 -1.4991207 -1.4991207 -1.4985692 -1.4985692 -1.4968485 -1.4968485 -0.0643720 -0.0643720 0.0420723 0.0420723 0.2517882 0.2517882 0.2623081 0.2623081 0.4121098 0.4121098 0.4241778 0.4241778 0.4608893 0.4608893 0.4986001 0.4986001 0.5473692 0.5473692 0.6643021 0.6643021 0.6984243 0.6984243 0.8402292 0.8402292 0.8650646 0.8650646 1.0082246 1.0082246 1.0733992 1.0733992 1.1548154 1.1548154 1.2147234 1.2147234 1.2739790 1.2739790 1.2964605 1.2964605 1.4520536 1.4520536 1.4950880 1.4950880 1.6910123 1.6910123 1.7472607 1.7472607 1.9918078 1.9918078 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14865 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142341 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116661 -6.5116661 -6.5045756 -6.5045756 -6.5044763 -6.5044763 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115752 -1.5115752 -1.5105499 -1.5105499 -1.5078512 -1.5078512 -1.5046323 -1.5046323 -1.5044567 -1.5044567 -1.5020541 -1.5020541 -1.5010744 -1.5010744 -1.4991210 -1.4991210 -1.4985699 -1.4985699 -1.4968485 -1.4968485 -0.0644037 -0.0644037 0.0420695 0.0420695 0.2520003 0.2520003 0.2624312 0.2624312 0.4117948 0.4117948 0.4241506 0.4241506 0.4608412 0.4608412 0.4985915 0.4985915 0.5472940 0.5472940 0.6642826 0.6642826 0.6982954 0.6982954 0.8403558 0.8403558 0.8650448 0.8650448 1.0082261 1.0082261 1.0738695 1.0738695 1.1554519 1.1554519 1.2152939 1.2152939 1.2735316 1.2735316 1.2962046 1.2962046 1.4510109 1.4510109 1.4942361 1.4942361 1.6917044 1.6917044 1.7478348 1.7478348 1.9915832 1.9915832 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14752 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142341 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116662 -6.5116662 -6.5045757 -6.5045757 -6.5044762 -6.5044762 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115748 -1.5115748 -1.5105511 -1.5105511 -1.5078508 -1.5078508 -1.5046312 -1.5046312 -1.5044568 -1.5044568 -1.5020544 -1.5020544 -1.5010751 -1.5010751 -1.4991212 -1.4991212 -1.4985707 -1.4985707 -1.4968486 -1.4968486 -0.0644351 -0.0644351 0.0420667 0.0420667 0.2522122 0.2522122 0.2625537 0.2625537 0.4114806 0.4114806 0.4241236 0.4241236 0.4607932 0.4607932 0.4985829 0.4985829 0.5472196 0.5472196 0.6642630 0.6642630 0.6981676 0.6981676 0.8404820 0.8404820 0.8650244 0.8650244 1.0082276 1.0082276 1.0743402 1.0743402 1.1560858 1.1560858 1.2158635 1.2158635 1.2730883 1.2730883 1.2959516 1.2959516 1.4499692 1.4499692 1.4933862 1.4933862 1.6923947 1.6923947 1.7484070 1.7484070 1.9913563 1.9913563 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14640 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142341 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116662 -6.5116662 -6.5045758 -6.5045758 -6.5044762 -6.5044762 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115745 -1.5115745 -1.5105522 -1.5105522 -1.5078505 -1.5078505 -1.5046300 -1.5046300 -1.5044568 -1.5044568 -1.5020546 -1.5020546 -1.5010757 -1.5010757 -1.4991215 -1.4991215 -1.4985714 -1.4985714 -1.4968487 -1.4968487 -0.0644664 -0.0644664 0.0420639 0.0420639 0.2524239 0.2524239 0.2626756 0.2626756 0.4111671 0.4111671 0.4240969 0.4240969 0.4607452 0.4607452 0.4985744 0.4985744 0.5471459 0.5471459 0.6642433 0.6642433 0.6980411 0.6980411 0.8406077 0.8406077 0.8650034 0.8650034 1.0082291 1.0082291 1.0748113 1.0748113 1.1567168 1.1567168 1.2164322 1.2164322 1.2726493 1.2726493 1.2957016 1.2957016 1.4489284 1.4489284 1.4925384 1.4925384 1.6930830 1.6930830 1.7489774 1.7489774 1.9911269 1.9911269 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14527 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142341 -6.5142341 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116662 -6.5116662 -6.5045759 -6.5045759 -6.5044761 -6.5044761 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115742 -1.5115742 -1.5105533 -1.5105533 -1.5078502 -1.5078502 -1.5046289 -1.5046289 -1.5044569 -1.5044569 -1.5020548 -1.5020548 -1.5010764 -1.5010764 -1.4991217 -1.4991217 -1.4985721 -1.4985721 -1.4968487 -1.4968487 -0.0644975 -0.0644975 0.0420610 0.0420610 0.2526353 0.2526353 0.2627969 0.2627969 0.4108545 0.4108545 0.4240703 0.4240703 0.4606973 0.4606973 0.4985659 0.4985659 0.5470730 0.5470730 0.6642234 0.6642234 0.6979158 0.6979158 0.8407330 0.8407330 0.8649817 0.8649817 1.0082307 1.0082307 1.0752829 1.0752829 1.1573450 1.1573450 1.2169999 1.2169999 1.2722145 1.2722145 1.2954547 1.2954547 1.4478887 1.4478887 1.4916926 1.4916926 1.6937694 1.6937694 1.7495460 1.7495460 1.9908951 1.9908951 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14414 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141982 -6.5141982 -6.5119696 -6.5119696 -6.5116662 -6.5116662 -6.5045760 -6.5045760 -6.5044760 -6.5044760 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115739 -1.5115739 -1.5105544 -1.5105544 -1.5078499 -1.5078499 -1.5046278 -1.5046278 -1.5044570 -1.5044570 -1.5020550 -1.5020550 -1.5010771 -1.5010771 -1.4991219 -1.4991219 -1.4985729 -1.4985729 -1.4968488 -1.4968488 -0.0645284 -0.0645284 0.0420582 0.0420582 0.2528464 0.2528464 0.2629177 0.2629177 0.4105426 0.4105426 0.4240440 0.4240440 0.4606493 0.4606493 0.4985574 0.4985574 0.5470007 0.5470007 0.6642035 0.6642035 0.6977917 0.6977917 0.8408577 0.8408577 0.8649595 0.8649595 1.0082323 1.0082323 1.0757548 1.0757548 1.1579701 1.1579701 1.2175666 1.2175666 1.2717842 1.2717842 1.2952107 1.2952107 1.4468499 1.4468499 1.4908489 1.4908489 1.6944537 1.6944537 1.7501127 1.7501127 1.9906607 1.9906607 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14302 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141982 -6.5141982 -6.5119697 -6.5119697 -6.5116662 -6.5116662 -6.5045761 -6.5045761 -6.5044760 -6.5044760 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115735 -1.5115735 -1.5105556 -1.5105556 -1.5078496 -1.5078496 -1.5046267 -1.5046267 -1.5044571 -1.5044571 -1.5020552 -1.5020552 -1.5010777 -1.5010777 -1.4991222 -1.4991222 -1.4985736 -1.4985736 -1.4968489 -1.4968489 -0.0645591 -0.0645591 0.0420553 0.0420553 0.2530572 0.2530572 0.2630378 0.2630378 0.4102316 0.4102316 0.4240179 0.4240179 0.4606014 0.4606014 0.4985490 0.4985490 0.5469292 0.5469292 0.6641835 0.6641835 0.6976688 0.6976688 0.8409820 0.8409820 0.8649366 0.8649366 1.0082339 1.0082339 1.0762271 1.0762271 1.1585921 1.1585921 1.2181323 1.2181323 1.2713585 1.2713585 1.2949698 1.2949698 1.4458122 1.4458122 1.4900073 1.4900073 1.6951360 1.6951360 1.7506774 1.7506774 1.9904238 1.9904238 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14189 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141982 -6.5141982 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045762 -6.5045762 -6.5044759 -6.5044759 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115732 -1.5115732 -1.5105567 -1.5105567 -1.5078492 -1.5078492 -1.5046256 -1.5046256 -1.5044572 -1.5044572 -1.5020555 -1.5020555 -1.5010784 -1.5010784 -1.4991224 -1.4991224 -1.4985743 -1.4985743 -1.4968489 -1.4968489 -0.0645896 -0.0645896 0.0420524 0.0420524 0.2532676 0.2532676 0.2631572 0.2631572 0.4099215 0.4099215 0.4239919 0.4239919 0.4605535 0.4605535 0.4985406 0.4985406 0.5468584 0.5468584 0.6641634 0.6641634 0.6975471 0.6975471 0.8411057 0.8411057 0.8649131 0.8649131 1.0082356 1.0082356 1.0766997 1.0766997 1.1592108 1.1592108 1.2186969 1.2186969 1.2709374 1.2709374 1.2947319 1.2947319 1.4447755 1.4447755 1.4891680 1.4891680 1.6958161 1.6958161 1.7512402 1.7512402 1.9901843 1.9901843 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14077 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141982 -6.5141982 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045762 -6.5045762 -6.5044759 -6.5044759 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115729 -1.5115729 -1.5105578 -1.5105578 -1.5078489 -1.5078489 -1.5046245 -1.5046245 -1.5044572 -1.5044572 -1.5020557 -1.5020557 -1.5010790 -1.5010790 -1.4991226 -1.4991226 -1.4985750 -1.4985750 -1.4968490 -1.4968490 -0.0646200 -0.0646200 0.0420496 0.0420496 0.2534778 0.2534778 0.2632761 0.2632761 0.4096122 0.4096122 0.4239662 0.4239662 0.4605057 0.4605057 0.4985323 0.4985323 0.5467883 0.5467883 0.6641433 0.6641433 0.6974266 0.6974266 0.8412290 0.8412290 0.8648890 0.8648890 1.0082372 1.0082372 1.0771725 1.0771725 1.1598261 1.1598261 1.2192603 1.2192603 1.2705212 1.2705212 1.2944971 1.2944971 1.4437399 1.4437399 1.4883309 1.4883309 1.6964942 1.6964942 1.7518010 1.7518010 1.9899421 1.9899421 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13964 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141982 -6.5141982 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045763 -6.5045763 -6.5044758 -6.5044758 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115725 -1.5115725 -1.5105589 -1.5105589 -1.5078486 -1.5078486 -1.5046234 -1.5046234 -1.5044573 -1.5044573 -1.5020559 -1.5020559 -1.5010797 -1.5010797 -1.4991229 -1.4991229 -1.4985757 -1.4985757 -1.4968491 -1.4968491 -0.0646501 -0.0646501 0.0420467 0.0420467 0.2536876 0.2536876 0.2633943 0.2633943 0.4093039 0.4093039 0.4239407 0.4239407 0.4604580 0.4604580 0.4985240 0.4985240 0.5467189 0.5467189 0.6641230 0.6641230 0.6973073 0.6973073 0.8413518 0.8413518 0.8648644 0.8648644 1.0082389 1.0082389 1.0776457 1.0776457 1.1604378 1.1604378 1.2198225 1.2198225 1.2701100 1.2701100 1.2942653 1.2942653 1.4427054 1.4427054 1.4874960 1.4874960 1.6971701 1.6971701 1.7523597 1.7523597 1.9896972 1.9896972 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13851 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045764 -6.5045764 -6.5044757 -6.5044757 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115722 -1.5115722 -1.5105599 -1.5105599 -1.5078483 -1.5078483 -1.5046223 -1.5046223 -1.5044574 -1.5044574 -1.5020561 -1.5020561 -1.5010803 -1.5010803 -1.4991231 -1.4991231 -1.4985764 -1.4985764 -1.4968491 -1.4968491 -0.0646800 -0.0646800 0.0420438 0.0420438 0.2538970 0.2538970 0.2635118 0.2635118 0.4089965 0.4089965 0.4239154 0.4239154 0.4604103 0.4604103 0.4985157 0.4985157 0.5466502 0.5466502 0.6641027 0.6641027 0.6971892 0.6971892 0.8414741 0.8414741 0.8648391 0.8648391 1.0082407 1.0082407 1.0781191 1.0781191 1.1610459 1.1610459 1.2203835 1.2203835 1.2697038 1.2697038 1.2940368 1.2940368 1.4416719 1.4416719 1.4866635 1.4866635 1.6978438 1.6978438 1.7529164 1.7529164 1.9894496 1.9894496 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13739 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142342 -6.5142342 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045765 -6.5045765 -6.5044757 -6.5044757 -5.7618522 -5.7618522 -3.3049201 -3.3049201 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115719 -1.5115719 -1.5105610 -1.5105610 -1.5078480 -1.5078480 -1.5046212 -1.5046212 -1.5044575 -1.5044575 -1.5020563 -1.5020563 -1.5010809 -1.5010809 -1.4991233 -1.4991233 -1.4985771 -1.4985771 -1.4968492 -1.4968492 -0.0647098 -0.0647098 0.0420409 0.0420409 0.2541060 0.2541060 0.2636287 0.2636287 0.4086901 0.4086901 0.4238903 0.4238903 0.4603626 0.4603626 0.4985075 0.4985075 0.5465822 0.5465822 0.6640823 0.6640823 0.6970723 0.6970723 0.8415959 0.8415959 0.8648133 0.8648133 1.0082424 1.0082424 1.0785926 1.0785926 1.1616502 1.1616502 1.2209431 1.2209431 1.2693029 1.2693029 1.2938113 1.2938113 1.4406396 1.4406396 1.4858333 1.4858333 1.6985153 1.6985153 1.7534709 1.7534709 1.9891991 1.9891991 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13626 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116663 -6.5116663 -6.5045766 -6.5045766 -6.5044756 -6.5044756 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115716 -1.5115716 -1.5105621 -1.5105621 -1.5078477 -1.5078477 -1.5046202 -1.5046202 -1.5044575 -1.5044575 -1.5020565 -1.5020565 -1.5010815 -1.5010815 -1.4991235 -1.4991235 -1.4985778 -1.4985778 -1.4968492 -1.4968492 -0.0647393 -0.0647393 0.0420380 0.0420380 0.2543146 0.2543146 0.2637450 0.2637450 0.4083847 0.4083847 0.4238654 0.4238654 0.4603150 0.4603150 0.4984993 0.4984993 0.5465149 0.5465149 0.6640619 0.6640619 0.6969565 0.6969565 0.8417172 0.8417172 0.8647869 0.8647869 1.0082442 1.0082442 1.0790664 1.0790664 1.1622505 1.1622505 1.2215013 1.2215013 1.2689074 1.2689074 1.2935891 1.2935891 1.4396085 1.4396085 1.4850055 1.4850055 1.6991844 1.6991844 1.7540234 1.7540234 1.9889458 1.9889458 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13514 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045766 -6.5045766 -6.5044756 -6.5044756 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115712 -1.5115712 -1.5105632 -1.5105632 -1.5078474 -1.5078474 -1.5046191 -1.5046191 -1.5044576 -1.5044576 -1.5020568 -1.5020568 -1.5010822 -1.5010822 -1.4991238 -1.4991238 -1.4985785 -1.4985785 -1.4968493 -1.4968493 -0.0647687 -0.0647687 0.0420351 0.0420351 0.2545228 0.2545228 0.2638606 0.2638606 0.4080803 0.4080803 0.4238407 0.4238407 0.4602675 0.4602675 0.4984912 0.4984912 0.5464483 0.5464483 0.6640414 0.6640414 0.6968420 0.6968420 0.8418380 0.8418380 0.8647600 0.8647600 1.0082460 1.0082460 1.0795403 1.0795403 1.1628467 1.1628467 1.2220580 1.2220580 1.2685175 1.2685175 1.2933700 1.2933700 1.4385785 1.4385785 1.4841801 1.4841801 1.6998513 1.6998513 1.7545736 1.7545736 1.9886896 1.9886896 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13401 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045767 -6.5045767 -6.5044755 -6.5044755 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115709 -1.5115709 -1.5105642 -1.5105642 -1.5078470 -1.5078470 -1.5046180 -1.5046180 -1.5044577 -1.5044577 -1.5020570 -1.5020570 -1.5010828 -1.5010828 -1.4991240 -1.4991240 -1.4985791 -1.4985791 -1.4968493 -1.4968493 -0.0647978 -0.0647978 0.0420322 0.0420322 0.2547305 0.2547305 0.2639755 0.2639755 0.4077769 0.4077769 0.4238162 0.4238162 0.4602201 0.4602201 0.4984831 0.4984831 0.5463824 0.5463824 0.6640208 0.6640208 0.6967286 0.6967286 0.8419583 0.8419583 0.8647325 0.8647325 1.0082479 1.0082479 1.0800143 1.0800143 1.1634387 1.1634387 1.2226133 1.2226133 1.2681332 1.2681332 1.2931542 1.2931542 1.4375497 1.4375497 1.4833573 1.4833573 1.7005158 1.7005158 1.7551216 1.7551216 1.9884305 1.9884305 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13288 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045768 -6.5045768 -6.5044754 -6.5044754 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115706 -1.5115706 -1.5105653 -1.5105653 -1.5078467 -1.5078467 -1.5046170 -1.5046170 -1.5044577 -1.5044577 -1.5020572 -1.5020572 -1.5010834 -1.5010834 -1.4991242 -1.4991242 -1.4985798 -1.4985798 -1.4968494 -1.4968494 -0.0648268 -0.0648268 0.0420293 0.0420293 0.2549378 0.2549378 0.2640898 0.2640898 0.4074745 0.4074745 0.4237919 0.4237919 0.4601728 0.4601728 0.4984751 0.4984751 0.5463172 0.5463172 0.6640002 0.6640002 0.6966164 0.6966164 0.8420782 0.8420782 0.8647045 0.8647045 1.0082498 1.0082498 1.0804884 1.0804884 1.1640262 1.1640262 1.2231669 1.2231669 1.2677548 1.2677548 1.2929416 1.2929416 1.4365221 1.4365221 1.4825369 1.4825369 1.7011778 1.7011778 1.7556674 1.7556674 1.9881685 1.9881685 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13176 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045769 -6.5045769 -6.5044754 -6.5044754 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115703 -1.5115703 -1.5105663 -1.5105663 -1.5078464 -1.5078464 -1.5046159 -1.5046159 -1.5044578 -1.5044578 -1.5020574 -1.5020574 -1.5010840 -1.5010840 -1.4991245 -1.4991245 -1.4985805 -1.4985805 -1.4968495 -1.4968495 -0.0648555 -0.0648555 0.0420264 0.0420264 0.2551446 0.2551446 0.2642033 0.2642033 0.4071733 0.4071733 0.4237678 0.4237678 0.4601256 0.4601256 0.4984671 0.4984671 0.5462527 0.5462527 0.6639796 0.6639796 0.6965054 0.6965054 0.8421975 0.8421975 0.8646759 0.8646759 1.0082517 1.0082517 1.0809625 1.0809625 1.1646092 1.1646092 1.2237189 1.2237189 1.2673824 1.2673824 1.2927324 1.2927324 1.4354957 1.4354957 1.4817191 1.4817191 1.7018375 1.7018375 1.7562109 1.7562109 1.9879035 1.9879035 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13063 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142343 -6.5142343 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045770 -6.5045770 -6.5044753 -6.5044753 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115700 -1.5115700 -1.5105674 -1.5105674 -1.5078461 -1.5078461 -1.5046148 -1.5046148 -1.5044579 -1.5044579 -1.5020576 -1.5020576 -1.5010846 -1.5010846 -1.4991247 -1.4991247 -1.4985811 -1.4985811 -1.4968495 -1.4968495 -0.0648840 -0.0648840 0.0420235 0.0420235 0.2553509 0.2553509 0.2643162 0.2643162 0.4068732 0.4068732 0.4237439 0.4237439 0.4600784 0.4600784 0.4984591 0.4984591 0.5461889 0.5461889 0.6639589 0.6639589 0.6963955 0.6963955 0.8423163 0.8423163 0.8646468 0.8646468 1.0082536 1.0082536 1.0814367 1.0814367 1.1651875 1.1651875 1.2242692 1.2242692 1.2670161 1.2670161 1.2925265 1.2925265 1.4344706 1.4344706 1.4809040 1.4809040 1.7024946 1.7024946 1.7567520 1.7567520 1.9876355 1.9876355 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12950 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116664 -6.5116664 -6.5045770 -6.5045770 -6.5044753 -6.5044753 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115696 -1.5115696 -1.5105684 -1.5105684 -1.5078458 -1.5078458 -1.5046138 -1.5046138 -1.5044580 -1.5044580 -1.5020578 -1.5020578 -1.5010852 -1.5010852 -1.4991249 -1.4991249 -1.4985818 -1.4985818 -1.4968496 -1.4968496 -0.0649124 -0.0649124 0.0420206 0.0420206 0.2555567 0.2555567 0.2644284 0.2644284 0.4065742 0.4065742 0.4237202 0.4237202 0.4600314 0.4600314 0.4984512 0.4984512 0.5461257 0.5461257 0.6639382 0.6639382 0.6962868 0.6962868 0.8424346 0.8424346 0.8646172 0.8646172 1.0082556 1.0082556 1.0819108 1.0819108 1.1657609 1.1657609 1.2248177 1.2248177 1.2666562 1.2666562 1.2923239 1.2923239 1.4334468 1.4334468 1.4800915 1.4800915 1.7031492 1.7031492 1.7572908 1.7572908 1.9873644 1.9873644 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12838 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045771 -6.5045771 -6.5044752 -6.5044752 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115693 -1.5115693 -1.5105695 -1.5105695 -1.5078455 -1.5078455 -1.5046128 -1.5046128 -1.5044580 -1.5044580 -1.5020580 -1.5020580 -1.5010858 -1.5010858 -1.4991251 -1.4991251 -1.4985824 -1.4985824 -1.4968496 -1.4968496 -0.0649405 -0.0649405 0.0420177 0.0420177 0.2557620 0.2557620 0.2645398 0.2645398 0.4062764 0.4062764 0.4236967 0.4236967 0.4599845 0.4599845 0.4984434 0.4984434 0.5460632 0.5460632 0.6639174 0.6639174 0.6961793 0.6961793 0.8425525 0.8425525 0.8645871 0.8645871 1.0082576 1.0082576 1.0823849 1.0823849 1.1663293 1.1663293 1.2253642 1.2253642 1.2663027 1.2663027 1.2921248 1.2921248 1.4324243 1.4324243 1.4792817 1.4792817 1.7038013 1.7038013 1.7578272 1.7578272 1.9870903 1.9870903 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) : 0.1 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 15 690 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12725 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045772 -6.5045772 -6.5044751 -6.5044751 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115690 -1.5115690 -1.5105705 -1.5105705 -1.5078452 -1.5078452 -1.5046117 -1.5046117 -1.5044581 -1.5044581 -1.5020582 -1.5020582 -1.5010864 -1.5010864 -1.4991253 -1.4991253 -1.4985830 -1.4985830 -1.4968497 -1.4968497 -0.0649684 -0.0649684 0.0420148 0.0420148 0.2559667 0.2559667 0.2646506 0.2646506 0.4059797 0.4059797 0.4236734 0.4236734 0.4599377 0.4599377 0.4984356 0.4984356 0.5460014 0.5460014 0.6638966 0.6638966 0.6960729 0.6960729 0.8426698 0.8426698 0.8645565 0.8645565 1.0082596 1.0082596 1.0828589 1.0828589 1.1668925 1.1668925 1.2259089 1.2259089 1.2659559 1.2659559 1.2919291 1.2919291 1.4314031 1.4314031 1.4784746 1.4784746 1.7044507 1.7044507 1.7583611 1.7583611 1.9868132 1.9868132 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12613 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045773 -6.5045773 -6.5044751 -6.5044751 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115687 -1.5115687 -1.5105715 -1.5105715 -1.5078449 -1.5078449 -1.5046107 -1.5046107 -1.5044581 -1.5044581 -1.5020584 -1.5020584 -1.5010870 -1.5010870 -1.4991256 -1.4991256 -1.4985837 -1.4985837 -1.4968497 -1.4968497 -0.0649961 -0.0649961 0.0420119 0.0420119 0.2561708 0.2561708 0.2647606 0.2647606 0.4056843 0.4056843 0.4236503 0.4236503 0.4598910 0.4598910 0.4984278 0.4984278 0.5459403 0.5459403 0.6638758 0.6638758 0.6959677 0.6959677 0.8427866 0.8427866 0.8645254 0.8645254 1.0082617 1.0082617 1.0833329 1.0833329 1.1674503 1.1674503 1.2264515 1.2264515 1.2656160 1.2656160 1.2917368 1.2917368 1.4303833 1.4303833 1.4776703 1.4776703 1.7050975 1.7050975 1.7588926 1.7588926 1.9865329 1.9865329 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) : 0.1 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 15 690 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12500 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045773 -6.5045773 -6.5044750 -6.5044750 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115683 -1.5115683 -1.5105725 -1.5105725 -1.5078446 -1.5078446 -1.5046097 -1.5046097 -1.5044582 -1.5044582 -1.5020586 -1.5020586 -1.5010875 -1.5010875 -1.4991258 -1.4991258 -1.4985843 -1.4985843 -1.4968497 -1.4968497 -0.0650236 -0.0650236 0.0420090 0.0420090 0.2563743 0.2563743 0.2648699 0.2648699 0.4053901 0.4053901 0.4236274 0.4236274 0.4598445 0.4598445 0.4984201 0.4984201 0.5458799 0.5458799 0.6638549 0.6638549 0.6958636 0.6958636 0.8429029 0.8429029 0.8644938 0.8644938 1.0082638 1.0082638 1.0838066 1.0838066 1.1680026 1.1680026 1.2269919 1.2269919 1.2652831 1.2652831 1.2915481 1.2915481 1.4293648 1.4293648 1.4768689 1.4768689 1.7057416 1.7057416 1.7594215 1.7594215 1.9862496 1.9862496 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12387 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141983 -6.5141983 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045774 -6.5045774 -6.5044750 -6.5044750 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115680 -1.5115680 -1.5105735 -1.5105735 -1.5078443 -1.5078443 -1.5046086 -1.5046086 -1.5044583 -1.5044583 -1.5020588 -1.5020588 -1.5010881 -1.5010881 -1.4991260 -1.4991260 -1.4985849 -1.4985849 -1.4968498 -1.4968498 -0.0650509 -0.0650509 0.0420061 0.0420061 0.2565773 0.2565773 0.2649785 0.2649785 0.4050972 0.4050972 0.4236047 0.4236047 0.4597981 0.4597981 0.4984125 0.4984125 0.5458201 0.5458201 0.6638341 0.6638341 0.6957607 0.6957607 0.8430187 0.8430187 0.8644617 0.8644617 1.0082659 1.0082659 1.0842802 1.0842802 1.1685492 1.1685492 1.2275302 1.2275302 1.2649574 1.2649574 1.2913629 1.2913629 1.4283477 1.4283477 1.4760704 1.4760704 1.7063829 1.7063829 1.7599479 1.7599479 1.9859632 1.9859632 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12275 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116665 -6.5116665 -6.5045775 -6.5045775 -6.5044749 -6.5044749 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115677 -1.5115677 -1.5105745 -1.5105745 -1.5078440 -1.5078440 -1.5046076 -1.5046076 -1.5044583 -1.5044583 -1.5020590 -1.5020590 -1.5010887 -1.5010887 -1.4991262 -1.4991262 -1.4985855 -1.4985855 -1.4968498 -1.4968498 -0.0650780 -0.0650780 0.0420032 0.0420032 0.2567796 0.2567796 0.2650864 0.2650864 0.4048055 0.4048055 0.4235822 0.4235822 0.4597518 0.4597518 0.4984048 0.4984048 0.5457609 0.5457609 0.6638132 0.6638132 0.6956589 0.6956589 0.8431339 0.8431339 0.8644292 0.8644292 1.0082681 1.0082681 1.0847536 1.0847536 1.1690899 1.1690899 1.2280661 1.2280661 1.2646391 1.2646391 1.2911814 1.2911814 1.4273320 1.4273320 1.4752748 1.4752748 1.7070214 1.7070214 1.7604717 1.7604717 1.9856737 1.9856737 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12162 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142344 -6.5142344 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045775 -6.5045775 -6.5044749 -6.5044749 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115674 -1.5115674 -1.5105755 -1.5105755 -1.5078437 -1.5078437 -1.5046066 -1.5046066 -1.5044584 -1.5044584 -1.5020592 -1.5020592 -1.5010892 -1.5010892 -1.4991264 -1.4991264 -1.4985861 -1.4985861 -1.4968499 -1.4968499 -0.0651049 -0.0651049 0.0420003 0.0420003 0.2569812 0.2569812 0.2651935 0.2651935 0.4045152 0.4045152 0.4235599 0.4235599 0.4597057 0.4597057 0.4983973 0.4983973 0.5457025 0.5457025 0.6637923 0.6637923 0.6955582 0.6955582 0.8432487 0.8432487 0.8643962 0.8643962 1.0082703 1.0082703 1.0852267 1.0852267 1.1696245 1.1696245 1.2285997 1.2285997 1.2643283 1.2643283 1.2910035 1.2910035 1.4263178 1.4263178 1.4744822 1.4744822 1.7076571 1.7076571 1.7609929 1.7609929 1.9853811 1.9853811 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12050 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045776 -6.5045776 -6.5044748 -6.5044748 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115671 -1.5115671 -1.5105765 -1.5105765 -1.5078434 -1.5078434 -1.5046056 -1.5046056 -1.5044584 -1.5044584 -1.5020594 -1.5020594 -1.5010898 -1.5010898 -1.4991266 -1.4991266 -1.4985867 -1.4985867 -1.4968499 -1.4968499 -0.0651316 -0.0651316 0.0419974 0.0419974 0.2571822 0.2571822 0.2652999 0.2652999 0.4042262 0.4042262 0.4235379 0.4235379 0.4596597 0.4596597 0.4983898 0.4983898 0.5456446 0.5456446 0.6637714 0.6637714 0.6954587 0.6954587 0.8433630 0.8433630 0.8643627 0.8643627 1.0082725 1.0082725 1.0856996 1.0856996 1.1701529 1.1701529 1.2291307 1.2291307 1.2640254 1.2640254 1.2908292 1.2908292 1.4253051 1.4253051 1.4736926 1.4736926 1.7082899 1.7082899 1.7615114 1.7615114 1.9850855 1.9850855 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11937 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045777 -6.5045777 -6.5044748 -6.5044748 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115668 -1.5115668 -1.5105775 -1.5105775 -1.5078431 -1.5078431 -1.5046046 -1.5046046 -1.5044585 -1.5044585 -1.5020596 -1.5020596 -1.5010903 -1.5010903 -1.4991269 -1.4991269 -1.4985872 -1.4985872 -1.4968500 -1.4968500 -0.0651580 -0.0651580 0.0419946 0.0419946 0.2573825 0.2573825 0.2654055 0.2654055 0.4039386 0.4039386 0.4235160 0.4235160 0.4596139 0.4596139 0.4983823 0.4983823 0.5455875 0.5455875 0.6637505 0.6637505 0.6953603 0.6953603 0.8434767 0.8434767 0.8643288 0.8643288 1.0082748 1.0082748 1.0861721 1.0861721 1.1706748 1.1706748 1.2296592 1.2296592 1.2637304 1.2637304 1.2906588 1.2906588 1.4242939 1.4242939 1.4729061 1.4729061 1.7089198 1.7089198 1.7620273 1.7620273 1.9847868 1.9847868 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11824 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045778 -6.5045778 -6.5044747 -6.5044747 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115664 -1.5115664 -1.5105785 -1.5105785 -1.5078429 -1.5078429 -1.5046036 -1.5046036 -1.5044586 -1.5044586 -1.5020598 -1.5020598 -1.5010909 -1.5010909 -1.4991271 -1.4991271 -1.4985878 -1.4985878 -1.4968500 -1.4968500 -0.0651842 -0.0651842 0.0419917 0.0419917 0.2575820 0.2575820 0.2655103 0.2655103 0.4036523 0.4036523 0.4234943 0.4234943 0.4595683 0.4595683 0.4983749 0.4983749 0.5455310 0.5455310 0.6637296 0.6637296 0.6952631 0.6952631 0.8435899 0.8435899 0.8642945 0.8642945 1.0082771 1.0082771 1.0866443 1.0866443 1.1711901 1.1711901 1.2301850 1.2301850 1.2634435 1.2634435 1.2904921 1.2904921 1.4232842 1.4232842 1.4721228 1.4721228 1.7095466 1.7095466 1.7625403 1.7625403 1.9844851 1.9844851 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11712 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045778 -6.5045778 -6.5044747 -6.5044747 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115661 -1.5115661 -1.5105794 -1.5105794 -1.5078426 -1.5078426 -1.5046026 -1.5046026 -1.5044586 -1.5044586 -1.5020599 -1.5020599 -1.5010914 -1.5010914 -1.4991273 -1.4991273 -1.4985884 -1.4985884 -1.4968500 -1.4968500 -0.0652103 -0.0652103 0.0419888 0.0419888 0.2577809 0.2577809 0.2656144 0.2656144 0.4033675 0.4033675 0.4234728 0.4234728 0.4595228 0.4595228 0.4983676 0.4983676 0.5454751 0.5454751 0.6637088 0.6637088 0.6951669 0.6951669 0.8437026 0.8437026 0.8642597 0.8642597 1.0082794 1.0082794 1.0871160 1.0871160 1.1716987 1.1716987 1.2307080 1.2307080 1.2631650 1.2631650 1.2903292 1.2903292 1.4222761 1.4222761 1.4713426 1.4713426 1.7101705 1.7101705 1.7630506 1.7630506 1.9841804 1.9841804 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11599 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045779 -6.5045779 -6.5044746 -6.5044746 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115658 -1.5115658 -1.5105804 -1.5105804 -1.5078423 -1.5078423 -1.5046017 -1.5046017 -1.5044587 -1.5044587 -1.5020601 -1.5020601 -1.5010920 -1.5010920 -1.4991275 -1.4991275 -1.4985890 -1.4985890 -1.4968501 -1.4968501 -0.0652361 -0.0652361 0.0419860 0.0419860 0.2579790 0.2579790 0.2657177 0.2657177 0.4030841 0.4030841 0.4234515 0.4234515 0.4594775 0.4594775 0.4983603 0.4983603 0.5454199 0.5454199 0.6636879 0.6636879 0.6950719 0.6950719 0.8438147 0.8438147 0.8642245 0.8642245 1.0082817 1.0082817 1.0875874 1.0875874 1.1722002 1.1722002 1.2312281 1.2312281 1.2628950 1.2628950 1.2901702 1.2901702 1.4212695 1.4212695 1.4705657 1.4705657 1.7107913 1.7107913 1.7635581 1.7635581 1.9838727 1.9838727 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11486 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116666 -6.5116666 -6.5045780 -6.5045780 -6.5044746 -6.5044746 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115655 -1.5115655 -1.5105813 -1.5105813 -1.5078420 -1.5078420 -1.5046007 -1.5046007 -1.5044587 -1.5044587 -1.5020603 -1.5020603 -1.5010925 -1.5010925 -1.4991277 -1.4991277 -1.4985895 -1.4985895 -1.4968501 -1.4968501 -0.0652616 -0.0652616 0.0419831 0.0419831 0.2581763 0.2581763 0.2658202 0.2658202 0.4028021 0.4028021 0.4234304 0.4234304 0.4594324 0.4594324 0.4983530 0.4983530 0.5453653 0.5453653 0.6636671 0.6636671 0.6949779 0.6949779 0.8439263 0.8439263 0.8641889 0.8641889 1.0082841 1.0082841 1.0880582 1.0880582 1.1726946 1.1726946 1.2317451 1.2317451 1.2626338 1.2626338 1.2900152 1.2900152 1.4202646 1.4202646 1.4697921 1.4697921 1.7114089 1.7114089 1.7640628 1.7640628 1.9835621 1.9835621 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11374 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045780 -6.5045780 -6.5044745 -6.5044745 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115652 -1.5115652 -1.5105823 -1.5105823 -1.5078417 -1.5078417 -1.5045997 -1.5045997 -1.5044588 -1.5044588 -1.5020605 -1.5020605 -1.5010930 -1.5010930 -1.4991279 -1.4991279 -1.4985901 -1.4985901 -1.4968501 -1.4968501 -0.0652870 -0.0652870 0.0419803 0.0419803 0.2583728 0.2583728 0.2659219 0.2659219 0.4025217 0.4025217 0.4234096 0.4234096 0.4593875 0.4593875 0.4983458 0.4983458 0.5453114 0.5453114 0.6636462 0.6636462 0.6948851 0.6948851 0.8440374 0.8440374 0.8641529 0.8641529 1.0082865 1.0082865 1.0885286 1.0885286 1.1731817 1.1731817 1.2322590 1.2322590 1.2623816 1.2623816 1.2898642 1.2898642 1.4192613 1.4192613 1.4690219 1.4690219 1.7120234 1.7120234 1.7645645 1.7645645 1.9832487 1.9832487 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11261 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142345 -6.5142345 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045781 -6.5045781 -6.5044744 -6.5044744 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115649 -1.5115649 -1.5105832 -1.5105832 -1.5078414 -1.5078414 -1.5045988 -1.5045988 -1.5044588 -1.5044588 -1.5020607 -1.5020607 -1.5010935 -1.5010935 -1.4991281 -1.4991281 -1.4985906 -1.4985906 -1.4968502 -1.4968502 -0.0653122 -0.0653122 0.0419774 0.0419774 0.2585685 0.2585685 0.2660228 0.2660228 0.4022427 0.4022427 0.4233889 0.4233889 0.4593428 0.4593428 0.4983387 0.4983387 0.5452581 0.5452581 0.6636254 0.6636254 0.6947934 0.6947934 0.8441480 0.8441480 0.8641164 0.8641164 1.0082889 1.0082889 1.0889984 1.0889984 1.1736611 1.1736611 1.2327697 1.2327697 1.2621385 1.2621385 1.2897173 1.2897173 1.4182597 1.4182597 1.4682550 1.4682550 1.7126347 1.7126347 1.7650633 1.7650633 1.9829323 1.9829323 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11149 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045782 -6.5045782 -6.5044744 -6.5044744 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115646 -1.5115646 -1.5105842 -1.5105842 -1.5078412 -1.5078412 -1.5045978 -1.5045978 -1.5044589 -1.5044589 -1.5020609 -1.5020609 -1.5010940 -1.5010940 -1.4991283 -1.4991283 -1.4985911 -1.4985911 -1.4968502 -1.4968502 -0.0653371 -0.0653371 0.0419746 0.0419746 0.2587634 0.2587634 0.2661230 0.2661230 0.4019653 0.4019653 0.4233684 0.4233684 0.4592983 0.4592983 0.4983316 0.4983316 0.5452054 0.5452054 0.6636047 0.6636047 0.6947028 0.6947028 0.8442580 0.8442580 0.8640797 0.8640797 1.0082914 1.0082914 1.0894676 1.0894676 1.1741329 1.1741329 1.2332769 1.2332769 1.2619048 1.2619048 1.2895744 1.2895744 1.4172598 1.4172598 1.4674917 1.4674917 1.7132426 1.7132426 1.7655591 1.7655591 1.9826132 1.9826132 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11036 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045782 -6.5045782 -6.5044743 -6.5044743 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115643 -1.5115643 -1.5105851 -1.5105851 -1.5078409 -1.5078409 -1.5045969 -1.5045969 -1.5044589 -1.5044589 -1.5020610 -1.5020610 -1.5010946 -1.5010946 -1.4991285 -1.4991285 -1.4985916 -1.4985916 -1.4968502 -1.4968502 -0.0653618 -0.0653618 0.0419718 0.0419718 0.2589574 0.2589574 0.2662223 0.2662223 0.4016895 0.4016895 0.4233481 0.4233481 0.4592540 0.4592540 0.4983245 0.4983245 0.5451534 0.5451534 0.6635839 0.6635839 0.6946133 0.6946133 0.8443675 0.8443675 0.8640425 0.8640425 1.0082939 1.0082939 1.0899362 1.0899362 1.1745967 1.1745967 1.2337807 1.2337807 1.2616806 1.2616806 1.2894358 1.2894358 1.4162616 1.4162616 1.4667318 1.4667318 1.7138473 1.7138473 1.7660519 1.7660519 1.9822914 1.9822914 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10923 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045783 -6.5045783 -6.5044743 -6.5044743 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115640 -1.5115640 -1.5105860 -1.5105860 -1.5078406 -1.5078406 -1.5045959 -1.5045959 -1.5044589 -1.5044589 -1.5020612 -1.5020612 -1.5010951 -1.5010951 -1.4991287 -1.4991287 -1.4985922 -1.4985922 -1.4968503 -1.4968503 -0.0653863 -0.0653863 0.0419690 0.0419690 0.2591506 0.2591506 0.2663208 0.2663208 0.4014152 0.4014152 0.4233280 0.4233280 0.4592099 0.4592099 0.4983176 0.4983176 0.5451020 0.5451020 0.6635632 0.6635632 0.6945248 0.6945248 0.8444764 0.8444764 0.8640049 0.8640049 1.0082964 1.0082964 1.0904041 1.0904041 1.1750525 1.1750525 1.2342808 1.2342808 1.2614663 1.2614663 1.2893014 1.2893014 1.4152652 1.4152652 1.4659755 1.4659755 1.7144486 1.7144486 1.7665417 1.7665417 1.9819670 1.9819670 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10811 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045783 -6.5045783 -6.5044742 -6.5044742 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115637 -1.5115637 -1.5105869 -1.5105869 -1.5078403 -1.5078403 -1.5045950 -1.5045950 -1.5044590 -1.5044590 -1.5020614 -1.5020614 -1.5010956 -1.5010956 -1.4991289 -1.4991289 -1.4985927 -1.4985927 -1.4968503 -1.4968503 -0.0654105 -0.0654105 0.0419662 0.0419662 0.2593428 0.2593428 0.2664185 0.2664185 0.4011426 0.4011426 0.4233082 0.4233082 0.4591660 0.4591660 0.4983106 0.4983106 0.5450512 0.5450512 0.6635426 0.6635426 0.6944375 0.6944375 0.8445848 0.8445848 0.8639670 0.8639670 1.0082989 1.0082989 1.0908713 1.0908713 1.1754999 1.1754999 1.2347771 1.2347771 1.2612619 1.2612619 1.2891713 1.2891713 1.4142706 1.4142706 1.4652229 1.4652229 1.7150464 1.7150464 1.7670284 1.7670284 1.9816399 1.9816399 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10698 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116667 -6.5116667 -6.5045784 -6.5045784 -6.5044742 -6.5044742 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115634 -1.5115634 -1.5105878 -1.5105878 -1.5078400 -1.5078400 -1.5045941 -1.5045941 -1.5044590 -1.5044590 -1.5020616 -1.5020616 -1.5010960 -1.5010960 -1.4991291 -1.4991291 -1.4985932 -1.4985932 -1.4968503 -1.4968503 -0.0654346 -0.0654346 0.0419634 0.0419634 0.2595342 0.2595342 0.2665153 0.2665153 0.4008716 0.4008716 0.4232885 0.4232885 0.4591223 0.4591223 0.4983038 0.4983038 0.5450010 0.5450010 0.6635220 0.6635220 0.6943512 0.6943512 0.8446927 0.8446927 0.8639288 0.8639288 1.0083014 1.0083014 1.0913377 1.0913377 1.1759389 1.1759389 1.2352695 1.2352695 1.2610677 1.2610677 1.2890456 1.2890456 1.4132779 1.4132779 1.4644740 1.4644740 1.7156408 1.7156408 1.7675119 1.7675119 1.9813104 1.9813104 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) : 0.1 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 15 690 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10586 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045785 -6.5045785 -6.5044742 -6.5044742 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115631 -1.5115631 -1.5105887 -1.5105887 -1.5078398 -1.5078398 -1.5045932 -1.5045932 -1.5044591 -1.5044591 -1.5020617 -1.5020617 -1.5010965 -1.5010965 -1.4991293 -1.4991293 -1.4985937 -1.4985937 -1.4968503 -1.4968503 -0.0654584 -0.0654584 0.0419606 0.0419606 0.2597245 0.2597245 0.2666114 0.2666114 0.4006023 0.4006023 0.4232690 0.4232690 0.4590789 0.4590789 0.4982970 0.4982970 0.5449515 0.5449515 0.6635014 0.6635014 0.6942661 0.6942661 0.8447999 0.8447999 0.8638902 0.8638902 1.0083040 1.0083040 1.0918034 1.0918034 1.1763692 1.1763692 1.2357578 1.2357578 1.2608840 1.2608840 1.2889243 1.2889243 1.4122871 1.4122871 1.4637288 1.4637288 1.7162316 1.7162316 1.7679923 1.7679923 1.9809784 1.9809784 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10473 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141984 -6.5141984 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045785 -6.5045785 -6.5044741 -6.5044741 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115628 -1.5115628 -1.5105896 -1.5105896 -1.5078395 -1.5078395 -1.5045923 -1.5045923 -1.5044591 -1.5044591 -1.5020619 -1.5020619 -1.5010970 -1.5010970 -1.4991295 -1.4991295 -1.4985942 -1.4985942 -1.4968504 -1.4968504 -0.0654820 -0.0654820 0.0419578 0.0419578 0.2599140 0.2599140 0.2667066 0.2667066 0.4003347 0.4003347 0.4232498 0.4232498 0.4590358 0.4590358 0.4982902 0.4982902 0.5449026 0.5449026 0.6634809 0.6634809 0.6941819 0.6941819 0.8449067 0.8449067 0.8638512 0.8638512 1.0083066 1.0083066 1.0922681 1.0922681 1.1767907 1.1767907 1.2362419 1.2362419 1.2607107 1.2607107 1.2888076 1.2888076 1.4112981 1.4112981 1.4629874 1.4629874 1.7168188 1.7168188 1.7684695 1.7684695 1.9806441 1.9806441 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10360 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045786 -6.5045786 -6.5044741 -6.5044741 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115625 -1.5115625 -1.5105905 -1.5105905 -1.5078392 -1.5078392 -1.5045914 -1.5045914 -1.5044591 -1.5044591 -1.5020621 -1.5020621 -1.5010975 -1.5010975 -1.4991297 -1.4991297 -1.4985947 -1.4985947 -1.4968504 -1.4968504 -0.0655053 -0.0655053 0.0419551 0.0419551 0.2601024 0.2601024 0.2668009 0.2668009 0.4000689 0.4000689 0.4232307 0.4232307 0.4589928 0.4589928 0.4982835 0.4982835 0.5448543 0.5448543 0.6634605 0.6634605 0.6940989 0.6940989 0.8450128 0.8450128 0.8638119 0.8638119 1.0083092 1.0083092 1.0927320 1.0927320 1.1772031 1.1772031 1.2367216 1.2367216 1.2605483 1.2605483 1.2886955 1.2886955 1.4103111 1.4103111 1.4622500 1.4622500 1.7174024 1.7174024 1.7689434 1.7689434 1.9803076 1.9803076 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10248 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142346 -6.5142346 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045787 -6.5045787 -6.5044740 -6.5044740 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115622 -1.5115622 -1.5105913 -1.5105913 -1.5078390 -1.5078390 -1.5045905 -1.5045905 -1.5044592 -1.5044592 -1.5020623 -1.5020623 -1.5010980 -1.5010980 -1.4991299 -1.4991299 -1.4985951 -1.4985951 -1.4968504 -1.4968504 -0.0655285 -0.0655285 0.0419523 0.0419523 0.2602898 0.2602898 0.2668944 0.2668944 0.3998047 0.3998047 0.4232118 0.4232118 0.4589502 0.4589502 0.4982769 0.4982769 0.5448066 0.5448066 0.6634401 0.6634401 0.6940169 0.6940169 0.8451184 0.8451184 0.8637724 0.8637724 1.0083119 1.0083119 1.0931950 1.0931950 1.1776064 1.1776064 1.2371969 1.2371969 1.2603969 1.2603969 1.2885880 1.2885880 1.4093261 1.4093261 1.4615164 1.4615164 1.7179823 1.7179823 1.7694140 1.7694140 1.9799689 1.9799689 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10135 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045787 -6.5045787 -6.5044740 -6.5044740 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115619 -1.5115619 -1.5105922 -1.5105922 -1.5078387 -1.5078387 -1.5045896 -1.5045896 -1.5044592 -1.5044592 -1.5020624 -1.5020624 -1.5010984 -1.5010984 -1.4991301 -1.4991301 -1.4985956 -1.4985956 -1.4968504 -1.4968504 -0.0655514 -0.0655514 0.0419496 0.0419496 0.2604762 0.2604762 0.2669870 0.2669870 0.3995424 0.3995424 0.4231932 0.4231932 0.4589077 0.4589077 0.4982703 0.4982703 0.5447595 0.5447595 0.6634199 0.6634199 0.6939360 0.6939360 0.8452234 0.8452234 0.8637325 0.8637325 1.0083145 1.0083145 1.0936569 1.0936569 1.1780004 1.1780004 1.2376674 1.2376674 1.2602566 1.2602566 1.2884853 1.2884853 1.4083432 1.4083432 1.4607869 1.4607869 1.7185585 1.7185585 1.7698813 1.7698813 1.9796281 1.9796281 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10023 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045788 -6.5045788 -6.5044739 -6.5044739 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115616 -1.5115616 -1.5105930 -1.5105930 -1.5078384 -1.5078384 -1.5045887 -1.5045887 -1.5044592 -1.5044592 -1.5020626 -1.5020626 -1.5010989 -1.5010989 -1.4991303 -1.4991303 -1.4985961 -1.4985961 -1.4968505 -1.4968505 -0.0655741 -0.0655741 0.0419469 0.0419469 0.2606616 0.2606616 0.2670788 0.2670788 0.3992818 0.3992818 0.4231747 0.4231747 0.4588656 0.4588656 0.4982638 0.4982638 0.5447130 0.5447130 0.6633996 0.6633996 0.6938561 0.6938561 0.8453279 0.8453279 0.8636923 0.8636923 1.0083172 1.0083172 1.0941178 1.0941178 1.1783849 1.1783849 1.2381332 1.2381332 1.2601276 1.2601276 1.2883874 1.2883874 1.4073623 1.4073623 1.4600615 1.4600615 1.7191308 1.7191308 1.7703453 1.7703453 1.9792855 1.9792855 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09910 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045788 -6.5045788 -6.5044739 -6.5044739 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115613 -1.5115613 -1.5105939 -1.5105939 -1.5078382 -1.5078382 -1.5045878 -1.5045878 -1.5044593 -1.5044593 -1.5020628 -1.5020628 -1.5010993 -1.5010993 -1.4991305 -1.4991305 -1.4985965 -1.4985965 -1.4968505 -1.4968505 -0.0655965 -0.0655965 0.0419442 0.0419442 0.2608459 0.2608459 0.2671697 0.2671697 0.3990231 0.3990231 0.4231565 0.4231565 0.4588237 0.4588237 0.4982573 0.4982573 0.5446671 0.5446671 0.6633795 0.6633795 0.6937773 0.6937773 0.8454317 0.8454317 0.8636518 0.8636518 1.0083199 1.0083199 1.0945776 1.0945776 1.1787597 1.1787597 1.2385939 1.2385939 1.2600102 1.2600102 1.2882945 1.2882945 1.4063835 1.4063835 1.4593402 1.4593402 1.7196993 1.7196993 1.7708058 1.7708058 1.9789410 1.9789410 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09797 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116668 -6.5116668 -6.5045789 -6.5045789 -6.5044738 -6.5044738 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115610 -1.5115610 -1.5105947 -1.5105947 -1.5078379 -1.5078379 -1.5045870 -1.5045870 -1.5044593 -1.5044593 -1.5020629 -1.5020629 -1.5010998 -1.5010998 -1.4991307 -1.4991307 -1.4985970 -1.4985970 -1.4968505 -1.4968505 -0.0656187 -0.0656187 0.0419415 0.0419415 0.2610291 0.2610291 0.2672597 0.2672597 0.3987663 0.3987663 0.4231384 0.4231384 0.4587821 0.4587821 0.4982509 0.4982509 0.5446218 0.5446218 0.6633594 0.6633594 0.6936995 0.6936995 0.8455350 0.8455350 0.8636111 0.8636111 1.0083226 1.0083226 1.0950363 1.0950363 1.1791247 1.1791247 1.2390495 1.2390495 1.2599044 1.2599044 1.2882065 1.2882065 1.4054069 1.4054069 1.4586231 1.4586231 1.7202639 1.7202639 1.7712628 1.7712628 1.9785948 1.9785948 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09685 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045789 -6.5045789 -6.5044738 -6.5044738 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115607 -1.5115607 -1.5105956 -1.5105956 -1.5078377 -1.5078377 -1.5045861 -1.5045861 -1.5044593 -1.5044593 -1.5020631 -1.5020631 -1.5011002 -1.5011002 -1.4991309 -1.4991309 -1.4985974 -1.4985974 -1.4968505 -1.4968505 -0.0656407 -0.0656407 0.0419388 0.0419388 0.2612111 0.2612111 0.2673488 0.2673488 0.3985113 0.3985113 0.4231206 0.4231206 0.4587407 0.4587407 0.4982446 0.4982446 0.5445771 0.5445771 0.6633394 0.6633394 0.6936228 0.6936228 0.8456377 0.8456377 0.8635701 0.8635701 1.0083253 1.0083253 1.0954937 1.0954937 1.1794798 1.1794798 1.2394999 1.2394999 1.2598105 1.2598105 1.2881236 1.2881236 1.4044325 1.4044325 1.4579103 1.4579103 1.7208245 1.7208245 1.7717164 1.7717164 1.9782471 1.9782471 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09572 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045790 -6.5045790 -6.5044737 -6.5044737 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115604 -1.5115604 -1.5105964 -1.5105964 -1.5078374 -1.5078374 -1.5045853 -1.5045853 -1.5044593 -1.5044593 -1.5020632 -1.5020632 -1.5011007 -1.5011007 -1.4991311 -1.4991311 -1.4985978 -1.4985978 -1.4968505 -1.4968505 -0.0656625 -0.0656625 0.0419362 0.0419362 0.2613920 0.2613920 0.2674371 0.2674371 0.3982582 0.3982582 0.4231029 0.4231029 0.4586997 0.4586997 0.4982383 0.4982383 0.5445330 0.5445330 0.6633196 0.6633196 0.6935471 0.6935471 0.8457398 0.8457398 0.8635288 0.8635288 1.0083280 1.0083280 1.0959500 1.0959500 1.1798248 1.1798248 1.2399447 1.2399447 1.2597285 1.2597285 1.2880459 1.2880459 1.4034604 1.4034604 1.4572019 1.4572019 1.7213810 1.7213810 1.7721664 1.7721664 1.9778979 1.9778979 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09459 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045791 -6.5045791 -6.5044737 -6.5044737 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115601 -1.5115601 -1.5105972 -1.5105972 -1.5078372 -1.5078372 -1.5045844 -1.5045844 -1.5044593 -1.5044593 -1.5020634 -1.5020634 -1.5011011 -1.5011011 -1.4991312 -1.4991312 -1.4985983 -1.4985983 -1.4968506 -1.4968506 -0.0656840 -0.0656840 0.0419335 0.0419335 0.2615718 0.2615718 0.2675244 0.2675244 0.3980071 0.3980071 0.4230855 0.4230855 0.4586589 0.4586589 0.4982321 0.4982321 0.5444895 0.5444895 0.6632998 0.6632998 0.6934724 0.6934724 0.8458413 0.8458413 0.8634873 0.8634873 1.0083307 1.0083307 1.0964049 1.0964049 1.1801596 1.1801596 1.2403840 1.2403840 1.2596585 1.2596585 1.2879735 1.2879735 1.4024905 1.4024905 1.4564978 1.4564978 1.7219335 1.7219335 1.7726129 1.7726129 1.9775473 1.9775473 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09347 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045791 -6.5045791 -6.5044736 -6.5044736 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564191 -3.2564191 -1.5115599 -1.5115599 -1.5105980 -1.5105980 -1.5078369 -1.5078369 -1.5045836 -1.5045836 -1.5044594 -1.5044594 -1.5020636 -1.5020636 -1.5011015 -1.5011015 -1.4991314 -1.4991314 -1.4985987 -1.4985987 -1.4968506 -1.4968506 -0.0657053 -0.0657053 0.0419309 0.0419309 0.2617504 0.2617504 0.2676109 0.2676109 0.3977580 0.3977580 0.4230683 0.4230683 0.4586185 0.4586185 0.4982260 0.4982260 0.5444466 0.5444466 0.6632801 0.6632801 0.6933988 0.6933988 0.8459422 0.8459422 0.8634455 0.8634455 1.0083335 1.0083335 1.0968585 1.0968585 1.1804841 1.1804841 1.2408175 1.2408175 1.2596008 1.2596008 1.2879065 1.2879065 1.4015230 1.4015230 1.4557983 1.4557983 1.7224818 1.7224818 1.7730557 1.7730557 1.9771956 1.9771956 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09234 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045792 -6.5045792 -6.5044736 -6.5044736 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115596 -1.5115596 -1.5105988 -1.5105988 -1.5078367 -1.5078367 -1.5045828 -1.5045828 -1.5044594 -1.5044594 -1.5020637 -1.5020637 -1.5011020 -1.5011020 -1.4991316 -1.4991316 -1.4985991 -1.4985991 -1.4968506 -1.4968506 -0.0657263 -0.0657263 0.0419283 0.0419283 0.2619277 0.2619277 0.2676964 0.2676964 0.3975108 0.3975108 0.4230512 0.4230512 0.4585783 0.4585783 0.4982199 0.4982199 0.5444043 0.5444043 0.6632605 0.6632605 0.6933262 0.6933262 0.8460425 0.8460425 0.8634035 0.8634035 1.0083363 1.0083363 1.0973106 1.0973106 1.1807982 1.1807982 1.2412450 1.2412450 1.2595553 1.2595553 1.2878448 1.2878448 1.4005579 1.4005579 1.4551033 1.4551033 1.7230259 1.7230259 1.7734949 1.7734949 1.9768427 1.9768427 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09122 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045792 -6.5045792 -6.5044736 -6.5044736 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115593 -1.5115593 -1.5105996 -1.5105996 -1.5078364 -1.5078364 -1.5045819 -1.5045819 -1.5044594 -1.5044594 -1.5020639 -1.5020639 -1.5011024 -1.5011024 -1.4991318 -1.4991318 -1.4985995 -1.4985995 -1.4968506 -1.4968506 -0.0657472 -0.0657472 0.0419257 0.0419257 0.2621038 0.2621038 0.2677810 0.2677810 0.3972657 0.3972657 0.4230344 0.4230344 0.4585385 0.4585385 0.4982138 0.4982138 0.5443626 0.5443626 0.6632410 0.6632410 0.6932546 0.6932546 0.8461421 0.8461421 0.8633613 0.8633613 1.0083390 1.0083390 1.0977613 1.0977613 1.1811018 1.1811018 1.2416665 1.2416665 1.2595222 1.2595222 1.2877888 1.2877888 1.3995952 1.3995952 1.4544130 1.4544130 1.7235658 1.7235658 1.7739304 1.7739304 1.9764890 1.9764890 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09009 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045793 -6.5045793 -6.5044735 -6.5044735 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115590 -1.5115590 -1.5106004 -1.5106004 -1.5078362 -1.5078362 -1.5045811 -1.5045811 -1.5044594 -1.5044594 -1.5020640 -1.5020640 -1.5011028 -1.5011028 -1.4991320 -1.4991320 -1.4985999 -1.4985999 -1.4968506 -1.4968506 -0.0657677 -0.0657677 0.0419232 0.0419232 0.2622787 0.2622787 0.2678647 0.2678647 0.3970226 0.3970226 0.4230178 0.4230178 0.4584989 0.4584989 0.4982079 0.4982079 0.5443214 0.5443214 0.6632217 0.6632217 0.6931840 0.6931840 0.8462412 0.8462412 0.8633189 0.8633189 1.0083418 1.0083418 1.0982105 1.0982105 1.1813948 1.1813948 1.2420818 1.2420818 1.2595016 1.2595016 1.2877384 1.2877384 1.3986351 1.3986351 1.4537274 1.4537274 1.7241013 1.7241013 1.7743621 1.7743621 1.9761344 1.9761344 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08896 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045793 -6.5045793 -6.5044735 -6.5044735 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115587 -1.5115587 -1.5106012 -1.5106012 -1.5078359 -1.5078359 -1.5045803 -1.5045803 -1.5044594 -1.5044594 -1.5020642 -1.5020642 -1.5011032 -1.5011032 -1.4991321 -1.4991321 -1.4986003 -1.4986003 -1.4968506 -1.4968506 -0.0657881 -0.0657881 0.0419206 0.0419206 0.2624523 0.2624523 0.2679475 0.2679475 0.3967816 0.3967816 0.4230014 0.4230014 0.4584597 0.4584597 0.4982020 0.4982020 0.5442809 0.5442809 0.6632024 0.6632024 0.6931144 0.6931144 0.8463396 0.8463396 0.8632763 0.8632763 1.0083446 1.0083446 1.0986580 1.0986580 1.1816771 1.1816771 1.2424908 1.2424908 1.2594933 1.2594933 1.2876937 1.2876937 1.3976775 1.3976775 1.4530465 1.4530465 1.7246325 1.7246325 1.7747901 1.7747901 1.9757792 1.9757792 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08784 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045794 -6.5045794 -6.5044734 -6.5044734 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115585 -1.5115585 -1.5106019 -1.5106019 -1.5078357 -1.5078357 -1.5045795 -1.5045795 -1.5044594 -1.5044594 -1.5020643 -1.5020643 -1.5011036 -1.5011036 -1.4991323 -1.4991323 -1.4986007 -1.4986007 -1.4968506 -1.4968506 -0.0658082 -0.0658082 0.0419181 0.0419181 0.2626246 0.2626246 0.2680294 0.2680294 0.3965427 0.3965427 0.4229852 0.4229852 0.4584208 0.4584208 0.4981961 0.4981961 0.5442409 0.5442409 0.6631833 0.6631833 0.6930459 0.6930459 0.8464373 0.8464373 0.8632335 0.8632335 1.0083474 1.0083474 1.0991040 1.0991040 1.1819487 1.1819487 1.2428934 1.2428934 1.2594975 1.2594975 1.2876549 1.2876549 1.3967225 1.3967225 1.4523706 1.4523706 1.7251592 1.7251592 1.7752142 1.7752142 1.9754235 1.9754235 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08671 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116669 -6.5116669 -6.5045794 -6.5045794 -6.5044734 -6.5044734 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115582 -1.5115582 -1.5106027 -1.5106027 -1.5078354 -1.5078354 -1.5045788 -1.5045788 -1.5044594 -1.5044594 -1.5020645 -1.5020645 -1.5011040 -1.5011040 -1.4991325 -1.4991325 -1.4986010 -1.4986010 -1.4968506 -1.4968506 -0.0658281 -0.0658281 0.0419156 0.0419156 0.2627956 0.2627956 0.2681103 0.2681103 0.3963059 0.3963059 0.4229692 0.4229692 0.4583823 0.4583823 0.4981904 0.4981904 0.5442015 0.5442015 0.6631643 0.6631643 0.6929783 0.6929783 0.8465345 0.8465345 0.8631906 0.8631906 1.0083502 1.0083502 1.0995482 1.0995482 1.1822095 1.1822095 1.2432894 1.2432894 1.2595141 1.2595141 1.2876220 1.2876220 1.3957702 1.3957702 1.4516996 1.4516996 1.7256814 1.7256814 1.7756344 1.7756344 1.9750674 1.9750674 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08559 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045795 -6.5045795 -6.5044733 -6.5044733 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115579 -1.5115579 -1.5106034 -1.5106034 -1.5078352 -1.5078352 -1.5045780 -1.5045780 -1.5044594 -1.5044594 -1.5020646 -1.5020646 -1.5011044 -1.5011044 -1.4991327 -1.4991327 -1.4986014 -1.4986014 -1.4968506 -1.4968506 -0.0658477 -0.0658477 0.0419131 0.0419131 0.2629652 0.2629652 0.2681902 0.2681902 0.3960713 0.3960713 0.4229534 0.4229534 0.4583441 0.4583441 0.4981847 0.4981847 0.5441626 0.5441626 0.6631454 0.6631454 0.6929117 0.6929117 0.8466309 0.8466309 0.8631474 0.8631474 1.0083530 1.0083530 1.0999906 1.0999906 1.1824595 1.1824595 1.2436787 1.2436787 1.2595431 1.2595431 1.2875952 1.2875952 1.3948206 1.3948206 1.4510336 1.4510336 1.7261990 1.7261990 1.7760508 1.7760508 1.9747111 1.9747111 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08446 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045795 -6.5045795 -6.5044733 -6.5044733 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115577 -1.5115577 -1.5106042 -1.5106042 -1.5078350 -1.5078350 -1.5045772 -1.5045772 -1.5044594 -1.5044594 -1.5020647 -1.5020647 -1.5011048 -1.5011048 -1.4991328 -1.4991328 -1.4986018 -1.4986018 -1.4968506 -1.4968506 -0.0658671 -0.0658671 0.0419106 0.0419106 0.2631334 0.2631334 0.2682692 0.2682692 0.3958389 0.3958389 0.4229378 0.4229378 0.4583062 0.4583062 0.4981790 0.4981790 0.5441243 0.5441243 0.6631267 0.6631267 0.6928462 0.6928462 0.8467268 0.8467268 0.8631042 0.8631042 1.0083557 1.0083557 1.1004312 1.1004312 1.1826986 1.1826986 1.2440614 1.2440614 1.2595844 1.2595844 1.2875745 1.2875745 1.3938739 1.3938739 1.4503727 1.4503727 1.7267120 1.7267120 1.7764632 1.7764632 1.9743547 1.9743547 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08333 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045796 -6.5045796 -6.5044733 -6.5044733 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115574 -1.5115574 -1.5106049 -1.5106049 -1.5078347 -1.5078347 -1.5045765 -1.5045765 -1.5044594 -1.5044594 -1.5020649 -1.5020649 -1.5011051 -1.5011051 -1.4991330 -1.4991330 -1.4986021 -1.4986021 -1.4968507 -1.4968507 -0.0658862 -0.0658862 0.0419082 0.0419082 0.2633003 0.2633003 0.2683473 0.2683473 0.3956087 0.3956087 0.4229224 0.4229224 0.4582687 0.4582687 0.4981734 0.4981734 0.5440866 0.5440866 0.6631081 0.6631081 0.6927816 0.6927816 0.8468219 0.8468219 0.8630608 0.8630608 1.0083585 1.0083585 1.1008698 1.1008698 1.1829270 1.1829270 1.2444372 1.2444372 1.2596379 1.2596379 1.2875601 1.2875601 1.3929300 1.3929300 1.4497170 1.4497170 1.7272203 1.7272203 1.7768715 1.7768715 1.9739984 1.9739984 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08221 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045796 -6.5045796 -6.5044732 -6.5044732 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115571 -1.5115571 -1.5106056 -1.5106056 -1.5078345 -1.5078345 -1.5045757 -1.5045757 -1.5044594 -1.5044594 -1.5020650 -1.5020650 -1.5011055 -1.5011055 -1.4991332 -1.4991332 -1.4986025 -1.4986025 -1.4968507 -1.4968507 -0.0659052 -0.0659052 0.0419057 0.0419057 0.2634657 0.2634657 0.2684244 0.2684244 0.3953807 0.3953807 0.4229072 0.4229072 0.4582315 0.4582315 0.4981679 0.4981679 0.5440495 0.5440495 0.6630896 0.6630896 0.6927180 0.6927180 0.8469164 0.8469164 0.8630173 0.8630173 1.0083613 1.0083613 1.1013065 1.1013065 1.1831445 1.1831445 1.2448062 1.2448062 1.2597034 1.2597034 1.2875520 1.2875520 1.3919890 1.3919890 1.4490666 1.4490666 1.7277239 1.7277239 1.7772759 1.7772759 1.9736424 1.9736424 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08108 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045797 -6.5045797 -6.5044732 -6.5044732 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115569 -1.5115569 -1.5106063 -1.5106063 -1.5078343 -1.5078343 -1.5045750 -1.5045750 -1.5044594 -1.5044594 -1.5020652 -1.5020652 -1.5011059 -1.5011059 -1.4991333 -1.4991333 -1.4986028 -1.4986028 -1.4968507 -1.4968507 -0.0659238 -0.0659238 0.0419033 0.0419033 0.2636297 0.2636297 0.2685005 0.2685005 0.3951550 0.3951550 0.4228922 0.4228922 0.4581947 0.4581947 0.4981625 0.4981625 0.5440129 0.5440129 0.6630713 0.6630713 0.6926554 0.6926554 0.8470102 0.8470102 0.8629736 0.8629736 1.0083641 1.0083641 1.1017411 1.1017411 1.1833512 1.1833512 1.2451683 1.2451683 1.2597807 1.2597807 1.2875504 1.2875504 1.3910511 1.3910511 1.4484215 1.4484215 1.7282226 1.7282226 1.7776761 1.7776761 1.9732867 1.9732867 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07995 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045797 -6.5045797 -6.5044732 -6.5044732 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115566 -1.5115566 -1.5106070 -1.5106070 -1.5078340 -1.5078340 -1.5045742 -1.5045742 -1.5044594 -1.5044594 -1.5020653 -1.5020653 -1.5011062 -1.5011062 -1.4991335 -1.4991335 -1.4986031 -1.4986031 -1.4968507 -1.4968507 -0.0659423 -0.0659423 0.0419010 0.0419010 0.2637922 0.2637922 0.2685756 0.2685756 0.3949316 0.3949316 0.4228774 0.4228774 0.4581583 0.4581583 0.4981571 0.4981571 0.5439769 0.5439769 0.6630531 0.6630531 0.6925937 0.6925937 0.8471033 0.8471033 0.8629299 0.8629299 1.0083669 1.0083669 1.1021736 1.1021736 1.1835471 1.1835471 1.2455236 1.2455236 1.2598698 1.2598698 1.2875554 1.2875554 1.3901162 1.3901162 1.4477819 1.4477819 1.7287165 1.7287165 1.7780723 1.7780723 1.9729316 1.9729316 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07883 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141985 -6.5141985 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045797 -6.5045797 -6.5044731 -6.5044731 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115564 -1.5115564 -1.5106077 -1.5106077 -1.5078338 -1.5078338 -1.5045735 -1.5045735 -1.5044594 -1.5044594 -1.5020654 -1.5020654 -1.5011066 -1.5011066 -1.4991337 -1.4991337 -1.4986034 -1.4986034 -1.4968507 -1.4968507 -0.0659604 -0.0659604 0.0418986 0.0418986 0.2639532 0.2639532 0.2686498 0.2686498 0.3947106 0.3947106 0.4228628 0.4228628 0.4581222 0.4581222 0.4981518 0.4981518 0.5439414 0.5439414 0.6630351 0.6630351 0.6925331 0.6925331 0.8471957 0.8471957 0.8628861 0.8628861 1.0083697 1.0083697 1.1026040 1.1026040 1.1837322 1.1837322 1.2458719 1.2458719 1.2599702 1.2599702 1.2875670 1.2875670 1.3891845 1.3891845 1.4471478 1.4471478 1.7292054 1.7292054 1.7784642 1.7784642 1.9725771 1.9725771 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07770 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045798 -6.5045798 -6.5044731 -6.5044731 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115561 -1.5115561 -1.5106084 -1.5106084 -1.5078336 -1.5078336 -1.5045728 -1.5045728 -1.5044594 -1.5044594 -1.5020656 -1.5020656 -1.5011069 -1.5011069 -1.4991338 -1.4991338 -1.4986038 -1.4986038 -1.4968507 -1.4968507 -0.0659784 -0.0659784 0.0418963 0.0418963 0.2641128 0.2641128 0.2687230 0.2687230 0.3944918 0.3944918 0.4228485 0.4228485 0.4580865 0.4580865 0.4981465 0.4981465 0.5439065 0.5439065 0.6630173 0.6630173 0.6924734 0.6924734 0.8472874 0.8472874 0.8628422 0.8628422 1.0083725 1.0083725 1.1030320 1.1030320 1.1839068 1.1839068 1.2462134 1.2462134 1.2600818 1.2600818 1.2875854 1.2875854 1.3882561 1.3882561 1.4465193 1.4465193 1.7296894 1.7296894 1.7788520 1.7788520 1.9722235 1.9722235 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07658 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045798 -6.5045798 -6.5044730 -6.5044730 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115558 -1.5115558 -1.5106091 -1.5106091 -1.5078334 -1.5078334 -1.5045721 -1.5045721 -1.5044594 -1.5044594 -1.5020657 -1.5020657 -1.5011073 -1.5011073 -1.4991340 -1.4991340 -1.4986041 -1.4986041 -1.4968507 -1.4968507 -0.0659961 -0.0659961 0.0418940 0.0418940 0.2642708 0.2642708 0.2687951 0.2687951 0.3942755 0.3942755 0.4228343 0.4228343 0.4580512 0.4580512 0.4981414 0.4981414 0.5438722 0.5438722 0.6629996 0.6629996 0.6924146 0.6924146 0.8473783 0.8473783 0.8627982 0.8627982 1.0083753 1.0083753 1.1034577 1.1034577 1.1840707 1.1840707 1.2465481 1.2465481 1.2602042 1.2602042 1.2876107 1.2876107 1.3873309 1.3873309 1.4458966 1.4458966 1.7301683 1.7301683 1.7792354 1.7792354 1.9718709 1.9718709 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07545 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142348 -6.5142348 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045799 -6.5045799 -6.5044730 -6.5044730 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115556 -1.5115556 -1.5106098 -1.5106098 -1.5078332 -1.5078332 -1.5045714 -1.5045714 -1.5044594 -1.5044594 -1.5020658 -1.5020658 -1.5011076 -1.5011076 -1.4991341 -1.4991341 -1.4986044 -1.4986044 -1.4968507 -1.4968507 -0.0660135 -0.0660135 0.0418917 0.0418917 0.2644272 0.2644272 0.2688663 0.2688663 0.3940615 0.3940615 0.4228204 0.4228204 0.4580163 0.4580163 0.4981362 0.4981362 0.5438384 0.5438384 0.6629820 0.6629820 0.6923568 0.6923568 0.8474686 0.8474686 0.8627542 0.8627542 1.0083780 1.0083780 1.1038810 1.1038810 1.1842241 1.1842241 1.2468760 1.2468760 1.2603370 1.2603370 1.2876429 1.2876429 1.3864092 1.3864092 1.4452796 1.4452796 1.7306420 1.7306420 1.7796146 1.7796146 1.9715194 1.9715194 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07432 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116670 -6.5116670 -6.5045799 -6.5045799 -6.5044730 -6.5044730 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115554 -1.5115554 -1.5106104 -1.5106104 -1.5078329 -1.5078329 -1.5045707 -1.5045707 -1.5044593 -1.5044593 -1.5020659 -1.5020659 -1.5011080 -1.5011080 -1.4991343 -1.4991343 -1.4986047 -1.4986047 -1.4968507 -1.4968507 -0.0660308 -0.0660308 0.0418894 0.0418894 0.2645820 0.2645820 0.2689365 0.2689365 0.3938500 0.3938500 0.4228066 0.4228066 0.4579818 0.4579818 0.4981312 0.4981312 0.5438052 0.5438052 0.6629647 0.6629647 0.6923000 0.6923000 0.8475581 0.8475581 0.8627102 0.8627102 1.0083808 1.0083808 1.1043018 1.1043018 1.1843671 1.1843671 1.2471972 1.2471972 1.2604800 1.2604800 1.2876822 1.2876822 1.3854910 1.3854910 1.4446685 1.4446685 1.7311106 1.7311106 1.7799895 1.7799895 1.9711692 1.9711692 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07320 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116671 -6.5116671 -6.5045800 -6.5045800 -6.5044729 -6.5044729 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115551 -1.5115551 -1.5106111 -1.5106111 -1.5078327 -1.5078327 -1.5045701 -1.5045701 -1.5044593 -1.5044593 -1.5020661 -1.5020661 -1.5011083 -1.5011083 -1.4991344 -1.4991344 -1.4986049 -1.4986049 -1.4968507 -1.4968507 -0.0660477 -0.0660477 0.0418872 0.0418872 0.2647353 0.2647353 0.2690056 0.2690056 0.3936410 0.3936410 0.4227931 0.4227931 0.4579476 0.4579476 0.4981262 0.4981262 0.5437725 0.5437725 0.6629475 0.6629475 0.6922441 0.6922441 0.8476468 0.8476468 0.8626661 0.8626661 1.0083835 1.0083835 1.1047199 1.1047199 1.1844999 1.1844999 1.2475118 1.2475118 1.2606327 1.2606327 1.2877286 1.2877286 1.3845764 1.3845764 1.4440634 1.4440634 1.7315739 1.7315739 1.7803599 1.7803599 1.9708204 1.9708204 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07207 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116671 -6.5116671 -6.5045800 -6.5045800 -6.5044729 -6.5044729 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115549 -1.5115549 -1.5106117 -1.5106117 -1.5078325 -1.5078325 -1.5045694 -1.5045694 -1.5044593 -1.5044593 -1.5020662 -1.5020662 -1.5011086 -1.5011086 -1.4991346 -1.4991346 -1.4986052 -1.4986052 -1.4968507 -1.4968507 -0.0660644 -0.0660644 0.0418850 0.0418850 0.2648869 0.2648869 0.2690738 0.2690738 0.3934344 0.3934344 0.4227797 0.4227797 0.4579139 0.4579139 0.4981213 0.4981213 0.5437403 0.5437403 0.6629305 0.6629305 0.6921892 0.6921892 0.8477348 0.8477348 0.8626221 0.8626221 1.0083863 1.0083863 1.1051354 1.1051354 1.1846225 1.1846225 1.2478199 1.2478199 1.2607946 1.2607946 1.2877822 1.2877822 1.3836654 1.3836654 1.4434644 1.4434644 1.7320319 1.7320319 1.7807259 1.7807259 1.9704733 1.9704733 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07095 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116671 -6.5116671 -6.5045800 -6.5045800 -6.5044729 -6.5044729 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115546 -1.5115546 -1.5106124 -1.5106124 -1.5078323 -1.5078323 -1.5045687 -1.5045687 -1.5044592 -1.5044592 -1.5020663 -1.5020663 -1.5011089 -1.5011089 -1.4991347 -1.4991347 -1.4986055 -1.4986055 -1.4968507 -1.4968507 -0.0660809 -0.0660809 0.0418828 0.0418828 0.2650369 0.2650369 0.2691409 0.2691409 0.3932304 0.3932304 0.4227666 0.4227666 0.4578806 0.4578806 0.4981165 0.4981165 0.5437087 0.5437087 0.6629137 0.6629137 0.6921352 0.6921352 0.8478221 0.8478221 0.8625780 0.8625780 1.0083890 1.0083890 1.1055482 1.1055482 1.1847351 1.1847351 1.2481216 1.2481216 1.2609654 1.2609654 1.2878432 1.2878432 1.3827582 1.3827582 1.4428715 1.4428715 1.7324845 1.7324845 1.7810875 1.7810875 1.9701279 1.9701279 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06982 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116671 -6.5116671 -6.5045801 -6.5045801 -6.5044728 -6.5044728 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115544 -1.5115544 -1.5106130 -1.5106130 -1.5078321 -1.5078321 -1.5045681 -1.5045681 -1.5044592 -1.5044592 -1.5020664 -1.5020664 -1.5011092 -1.5011092 -1.4991349 -1.4991349 -1.4986058 -1.4986058 -1.4968506 -1.4968506 -0.0660971 -0.0660971 0.0418806 0.0418806 0.2651852 0.2651852 0.2692070 0.2692070 0.3930289 0.3930289 0.4227537 0.4227537 0.4578477 0.4578477 0.4981117 0.4981117 0.5436776 0.5436776 0.6628970 0.6628970 0.6920822 0.6920822 0.8479085 0.8479085 0.8625340 0.8625340 1.0083917 1.0083917 1.1059581 1.1059581 1.1848380 1.1848380 1.2484171 1.2484171 1.2611445 1.2611445 1.2879115 1.2879115 1.3818550 1.3818550 1.4422850 1.4422850 1.7329317 1.7329317 1.7814445 1.7814445 1.9697844 1.9697844 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06869 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119697 -6.5119697 -6.5116671 -6.5116671 -6.5045801 -6.5045801 -6.5044728 -6.5044728 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115542 -1.5115542 -1.5106136 -1.5106136 -1.5078319 -1.5078319 -1.5045675 -1.5045675 -1.5044592 -1.5044592 -1.5020666 -1.5020666 -1.5011095 -1.5011095 -1.4991350 -1.4991350 -1.4986060 -1.4986060 -1.4968506 -1.4968506 -0.0661131 -0.0661131 0.0418785 0.0418785 0.2653318 0.2653318 0.2692720 0.2692720 0.3928299 0.3928299 0.4227410 0.4227410 0.4578152 0.4578152 0.4981070 0.4981070 0.5436471 0.5436471 0.6628806 0.6628806 0.6920301 0.6920301 0.8479942 0.8479942 0.8624900 0.8624900 1.0083944 1.0083944 1.1063651 1.1063651 1.1849311 1.1849311 1.2487064 1.2487064 1.2613315 1.2613315 1.2879873 1.2879873 1.3809557 1.3809557 1.4417047 1.4417047 1.7333733 1.7333733 1.7817969 1.7817969 1.9694430 1.9694430 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06757 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045802 -6.5045802 -6.5044728 -6.5044728 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115539 -1.5115539 -1.5106142 -1.5106142 -1.5078317 -1.5078317 -1.5045668 -1.5045668 -1.5044591 -1.5044591 -1.5020667 -1.5020667 -1.5011098 -1.5011098 -1.4991352 -1.4991352 -1.4986063 -1.4986063 -1.4968506 -1.4968506 -0.0661288 -0.0661288 0.0418764 0.0418764 0.2654767 0.2654767 0.2693361 0.2693361 0.3926336 0.3926336 0.4227284 0.4227284 0.4577831 0.4577831 0.4981024 0.4981024 0.5436171 0.5436171 0.6628643 0.6628643 0.6919789 0.6919789 0.8480790 0.8480790 0.8624461 0.8624461 1.0083971 1.0083971 1.1067690 1.1067690 1.1850148 1.1850148 1.2489896 1.2489896 1.2615259 1.2615259 1.2880706 1.2880706 1.3800605 1.3800605 1.4411310 1.4411310 1.7338094 1.7338094 1.7821448 1.7821448 1.9691038 1.9691038 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06644 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045802 -6.5045802 -6.5044727 -6.5044727 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115537 -1.5115537 -1.5106148 -1.5106148 -1.5078315 -1.5078315 -1.5045662 -1.5045662 -1.5044591 -1.5044591 -1.5020668 -1.5020668 -1.5011101 -1.5011101 -1.4991353 -1.4991353 -1.4986065 -1.4986065 -1.4968506 -1.4968506 -0.0661443 -0.0661443 0.0418743 0.0418743 0.2656198 0.2656198 0.2693990 0.2693990 0.3924399 0.3924399 0.4227161 0.4227161 0.4577515 0.4577515 0.4980978 0.4980978 0.5435877 0.5435877 0.6628482 0.6628482 0.6919287 0.6919287 0.8481630 0.8481630 0.8624023 0.8624023 1.0083997 1.0083997 1.1071698 1.1071698 1.1850893 1.1850893 1.2492670 1.2492670 1.2617271 1.2617271 1.2881615 1.2881615 1.3791696 1.3791696 1.4405638 1.4405638 1.7342399 1.7342399 1.7824880 1.7824880 1.9687669 1.9687669 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06532 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045802 -6.5045802 -6.5044727 -6.5044727 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115535 -1.5115535 -1.5106154 -1.5106154 -1.5078313 -1.5078313 -1.5045656 -1.5045656 -1.5044591 -1.5044591 -1.5020669 -1.5020669 -1.5011104 -1.5011104 -1.4991355 -1.4991355 -1.4986067 -1.4986067 -1.4968506 -1.4968506 -0.0661595 -0.0661595 0.0418722 0.0418722 0.2657612 0.2657612 0.2694609 0.2694609 0.3922488 0.3922488 0.4227040 0.4227040 0.4577202 0.4577202 0.4980934 0.4980934 0.5435588 0.5435588 0.6628323 0.6628323 0.6918793 0.6918793 0.8482462 0.8482462 0.8623585 0.8623585 1.0084024 1.0084024 1.1075674 1.1075674 1.1851547 1.1851547 1.2495387 1.2495387 1.2619347 1.2619347 1.2882599 1.2882599 1.3782831 1.3782831 1.4400032 1.4400032 1.7346646 1.7346646 1.7828265 1.7828265 1.9684326 1.9684326 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06419 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045803 -6.5045803 -6.5044727 -6.5044727 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115532 -1.5115532 -1.5106160 -1.5106160 -1.5078311 -1.5078311 -1.5045650 -1.5045650 -1.5044590 -1.5044590 -1.5020670 -1.5020670 -1.5011107 -1.5011107 -1.4991356 -1.4991356 -1.4986070 -1.4986070 -1.4968506 -1.4968506 -0.0661745 -0.0661745 0.0418702 0.0418702 0.2659008 0.2659008 0.2695218 0.2695218 0.3920604 0.3920604 0.4226921 0.4226921 0.4576895 0.4576895 0.4980890 0.4980890 0.5435304 0.5435304 0.6628167 0.6628167 0.6918309 0.6918309 0.8483286 0.8483286 0.8623149 0.8623149 1.0084050 1.0084050 1.1079617 1.1079617 1.1852112 1.1852112 1.2498047 1.2498047 1.2621480 1.2621480 1.2883661 1.2883661 1.3774010 1.3774010 1.4394494 1.4394494 1.7350836 1.7350836 1.7831602 1.7831602 1.9681008 1.9681008 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06306 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045803 -6.5045803 -6.5044726 -6.5044726 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115530 -1.5115530 -1.5106166 -1.5106166 -1.5078309 -1.5078309 -1.5045644 -1.5045644 -1.5044590 -1.5044590 -1.5020671 -1.5020671 -1.5011110 -1.5011110 -1.4991357 -1.4991357 -1.4986072 -1.4986072 -1.4968506 -1.4968506 -0.0661892 -0.0661892 0.0418682 0.0418682 0.2660386 0.2660386 0.2695815 0.2695815 0.3918747 0.3918747 0.4226804 0.4226804 0.4576591 0.4576591 0.4980846 0.4980846 0.5435025 0.5435025 0.6628012 0.6628012 0.6917834 0.6917834 0.8484100 0.8484100 0.8622714 0.8622714 1.0084076 1.0084076 1.1083526 1.1083526 1.1852592 1.1852592 1.2500652 1.2500652 1.2623667 1.2623667 1.2884799 1.2884799 1.3765235 1.3765235 1.4389025 1.4389025 1.7354968 1.7354968 1.7834892 1.7834892 1.9677719 1.9677719 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06194 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045803 -6.5045803 -6.5044726 -6.5044726 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115528 -1.5115528 -1.5106171 -1.5106171 -1.5078307 -1.5078307 -1.5045638 -1.5045638 -1.5044589 -1.5044589 -1.5020672 -1.5020672 -1.5011112 -1.5011112 -1.4991359 -1.4991359 -1.4986074 -1.4986074 -1.4968506 -1.4968506 -0.0662037 -0.0662037 0.0418663 0.0418663 0.2661745 0.2661745 0.2696403 0.2696403 0.3916917 0.3916917 0.4226690 0.4226690 0.4576293 0.4576293 0.4980803 0.4980803 0.5434752 0.5434752 0.6627859 0.6627859 0.6917368 0.6917368 0.8484907 0.8484907 0.8622280 0.8622280 1.0084102 1.0084102 1.1087400 1.1087400 1.1852988 1.1852988 1.2503202 1.2503202 1.2625902 1.2625902 1.2886015 1.2886015 1.3756508 1.3756508 1.4383625 1.4383625 1.7359041 1.7359041 1.7838134 1.7838134 1.9674459 1.9674459 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06081 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045804 -6.5045804 -6.5044726 -6.5044726 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115526 -1.5115526 -1.5106177 -1.5106177 -1.5078305 -1.5078305 -1.5045633 -1.5045633 -1.5044589 -1.5044589 -1.5020673 -1.5020673 -1.5011115 -1.5011115 -1.4991360 -1.4991360 -1.4986076 -1.4986076 -1.4968506 -1.4968506 -0.0662179 -0.0662179 0.0418643 0.0418643 0.2663086 0.2663086 0.2696979 0.2696979 0.3915115 0.3915115 0.4226577 0.4226577 0.4575998 0.4575998 0.4980762 0.4980762 0.5434484 0.5434484 0.6627709 0.6627709 0.6916912 0.6916912 0.8485704 0.8485704 0.8621848 0.8621848 1.0084127 1.0084127 1.1091237 1.1091237 1.1853302 1.1853302 1.2505701 1.2505701 1.2628180 1.2628180 1.2887307 1.2887307 1.3747831 1.3747831 1.4378297 1.4378297 1.7363054 1.7363054 1.7841327 1.7841327 1.9671229 1.9671229 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05968 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045804 -6.5045804 -6.5044725 -6.5044725 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115524 -1.5115524 -1.5106182 -1.5106182 -1.5078303 -1.5078303 -1.5045627 -1.5045627 -1.5044588 -1.5044588 -1.5020674 -1.5020674 -1.5011118 -1.5011118 -1.4991361 -1.4991361 -1.4986078 -1.4986078 -1.4968505 -1.4968505 -0.0662319 -0.0662319 0.0418624 0.0418624 0.2664409 0.2664409 0.2697544 0.2697544 0.3913341 0.3913341 0.4226466 0.4226466 0.4575708 0.4575708 0.4980720 0.4980720 0.5434221 0.5434221 0.6627561 0.6627561 0.6916464 0.6916464 0.8486492 0.8486492 0.8621418 0.8621418 1.0084152 1.0084152 1.1095038 1.1095038 1.1853539 1.1853539 1.2508147 1.2508147 1.2630495 1.2630495 1.2888676 1.2888676 1.3739204 1.3739204 1.4373039 1.4373039 1.7367007 1.7367007 1.7844470 1.7844470 1.9668032 1.9668032 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05856 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045804 -6.5045804 -6.5044725 -6.5044725 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115522 -1.5115522 -1.5106188 -1.5106188 -1.5078301 -1.5078301 -1.5045622 -1.5045622 -1.5044587 -1.5044587 -1.5020675 -1.5020675 -1.5011120 -1.5011120 -1.4991363 -1.4991363 -1.4986080 -1.4986080 -1.4968505 -1.4968505 -0.0662456 -0.0662456 0.0418605 0.0418605 0.2665712 0.2665712 0.2698099 0.2698099 0.3911595 0.3911595 0.4226358 0.4226358 0.4575423 0.4575423 0.4980680 0.4980680 0.5433963 0.5433963 0.6627415 0.6627415 0.6916026 0.6916026 0.8487271 0.8487271 0.8620989 0.8620989 1.0084177 1.0084177 1.1098799 1.1098799 1.1853699 1.1853699 1.2510542 1.2510542 1.2632844 1.2632844 1.2890123 1.2890123 1.3730629 1.3730629 1.4367855 1.4367855 1.7370899 1.7370899 1.7847565 1.7847565 1.9664868 1.9664868 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05743 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045805 -6.5045805 -6.5044725 -6.5044725 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115519 -1.5115519 -1.5106193 -1.5106193 -1.5078299 -1.5078299 -1.5045616 -1.5045616 -1.5044587 -1.5044587 -1.5020676 -1.5020676 -1.5011123 -1.5011123 -1.4991364 -1.4991364 -1.4986081 -1.4986081 -1.4968505 -1.4968505 -0.0662591 -0.0662591 0.0418587 0.0418587 0.2666996 0.2666996 0.2698642 0.2698642 0.3909877 0.3909877 0.4226251 0.4226251 0.4575143 0.4575143 0.4980640 0.4980640 0.5433711 0.5433711 0.6627271 0.6627271 0.6915596 0.6915596 0.8488040 0.8488040 0.8620563 0.8620563 1.0084202 1.0084202 1.1102522 1.1102522 1.1853786 1.1853786 1.2512887 1.2512887 1.2635220 1.2635220 1.2891645 1.2891645 1.3722108 1.3722108 1.4362745 1.4362745 1.7374730 1.7374730 1.7850609 1.7850609 1.9661739 1.9661739 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05631 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116671 -6.5116671 -6.5045805 -6.5045805 -6.5044725 -6.5044725 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115517 -1.5115517 -1.5106198 -1.5106198 -1.5078298 -1.5078298 -1.5045611 -1.5045611 -1.5044586 -1.5044586 -1.5020677 -1.5020677 -1.5011125 -1.5011125 -1.4991365 -1.4991365 -1.4986083 -1.4986083 -1.4968505 -1.4968505 -0.0662723 -0.0662723 0.0418569 0.0418569 0.2668261 0.2668261 0.2699175 0.2699175 0.3908187 0.3908187 0.4226147 0.4226147 0.4574867 0.4574867 0.4980601 0.4980601 0.5433464 0.5433464 0.6627129 0.6627129 0.6915175 0.6915175 0.8488801 0.8488801 0.8620139 0.8620139 1.0084227 1.0084227 1.1106204 1.1106204 1.1853804 1.1853804 1.2515182 1.2515182 1.2637619 1.2637619 1.2893244 1.2893244 1.3713643 1.3713643 1.4357709 1.4357709 1.7378498 1.7378498 1.7853603 1.7853603 1.9658646 1.9658646 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05518 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045805 -6.5045805 -6.5044724 -6.5044724 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115515 -1.5115515 -1.5106203 -1.5106203 -1.5078296 -1.5078296 -1.5045606 -1.5045606 -1.5044585 -1.5044585 -1.5020678 -1.5020678 -1.5011127 -1.5011127 -1.4991366 -1.4991366 -1.4986085 -1.4986085 -1.4968505 -1.4968505 -0.0662853 -0.0662853 0.0418551 0.0418551 0.2669506 0.2669506 0.2699697 0.2699697 0.3906527 0.3906527 0.4226044 0.4226044 0.4574596 0.4574596 0.4980563 0.4980563 0.5433222 0.5433222 0.6626990 0.6626990 0.6914763 0.6914763 0.8489551 0.8489551 0.8619718 0.8619718 1.0084251 1.0084251 1.1109844 1.1109844 1.1853753 1.1853753 1.2517428 1.2517428 1.2640037 1.2640037 1.2894918 1.2894918 1.3705236 1.3705236 1.4352749 1.4352749 1.7382204 1.7382204 1.7856545 1.7856545 1.9655591 1.9655591 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05405 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045805 -6.5045805 -6.5044724 -6.5044724 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115513 -1.5115513 -1.5106208 -1.5106208 -1.5078294 -1.5078294 -1.5045601 -1.5045601 -1.5044585 -1.5044585 -1.5020679 -1.5020679 -1.5011130 -1.5011130 -1.4991368 -1.4991368 -1.4986086 -1.4986086 -1.4968505 -1.4968505 -0.0662980 -0.0662980 0.0418533 0.0418533 0.2670732 0.2670732 0.2700207 0.2700207 0.3904895 0.3904895 0.4225944 0.4225944 0.4574329 0.4574329 0.4980525 0.4980525 0.5432985 0.5432985 0.6626852 0.6626852 0.6914360 0.6914360 0.8490291 0.8490291 0.8619300 0.8619300 1.0084275 1.0084275 1.1113442 1.1113442 1.1853638 1.1853638 1.2519625 1.2519625 1.2642470 1.2642470 1.2896666 1.2896666 1.3696888 1.3696888 1.4347867 1.4347867 1.7385847 1.7385847 1.7859437 1.7859437 1.9652575 1.9652575 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05293 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045806 -6.5045806 -6.5044724 -6.5044724 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115511 -1.5115511 -1.5106213 -1.5106213 -1.5078292 -1.5078292 -1.5045596 -1.5045596 -1.5044584 -1.5044584 -1.5020680 -1.5020680 -1.5011132 -1.5011132 -1.4991369 -1.4991369 -1.4986088 -1.4986088 -1.4968504 -1.4968504 -0.0663104 -0.0663104 0.0418516 0.0418516 0.2671937 0.2671937 0.2700706 0.2700706 0.3903293 0.3903293 0.4225846 0.4225846 0.4574068 0.4574068 0.4980488 0.4980488 0.5432753 0.5432753 0.6626718 0.6626718 0.6913966 0.6913966 0.8491022 0.8491022 0.8618884 0.8618884 1.0084298 1.0084298 1.1116995 1.1116995 1.1853461 1.1853461 1.2521775 1.2521775 1.2644913 1.2644913 1.2898489 1.2898489 1.3688602 1.3688602 1.4343063 1.4343063 1.7389426 1.7389426 1.7862277 1.7862277 1.9649599 1.9649599 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05180 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045806 -6.5045806 -6.5044723 -6.5044723 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115510 -1.5115510 -1.5106218 -1.5106218 -1.5078291 -1.5078291 -1.5045591 -1.5045591 -1.5044583 -1.5044583 -1.5020681 -1.5020681 -1.5011134 -1.5011134 -1.4991370 -1.4991370 -1.4986089 -1.4986089 -1.4968504 -1.4968504 -0.0663226 -0.0663226 0.0418499 0.0418499 0.2673123 0.2673123 0.2701194 0.2701194 0.3901720 0.3901720 0.4225749 0.4225749 0.4573811 0.4573811 0.4980452 0.4980452 0.5432527 0.5432527 0.6626585 0.6626585 0.6913581 0.6913581 0.8491742 0.8491742 0.8618472 0.8618472 1.0084322 1.0084322 1.1120503 1.1120503 1.1853226 1.1853226 1.2523876 1.2523876 1.2647361 1.2647361 1.2900383 1.2900383 1.3680380 1.3680380 1.4338337 1.4338337 1.7392940 1.7392940 1.7865065 1.7865065 1.9646664 1.9646664 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05068 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045806 -6.5045806 -6.5044723 -6.5044723 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115508 -1.5115508 -1.5106222 -1.5106222 -1.5078289 -1.5078289 -1.5045586 -1.5045586 -1.5044582 -1.5044582 -1.5020682 -1.5020682 -1.5011136 -1.5011136 -1.4991371 -1.4991371 -1.4986091 -1.4986091 -1.4968504 -1.4968504 -0.0663345 -0.0663345 0.0418482 0.0418482 0.2674288 0.2674288 0.2701671 0.2701671 0.3900178 0.3900178 0.4225655 0.4225655 0.4573559 0.4573559 0.4980417 0.4980417 0.5432305 0.5432305 0.6626455 0.6626455 0.6913205 0.6913205 0.8492452 0.8492452 0.8618063 0.8618063 1.0084344 1.0084344 1.1123965 1.1123965 1.1852935 1.1852935 1.2525930 1.2525930 1.2649811 1.2649811 1.2902349 1.2902349 1.3672224 1.3672224 1.4333693 1.4333693 1.7396389 1.7396389 1.7867800 1.7867800 1.9643772 1.9643772 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04955 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045807 -6.5045807 -6.5044723 -6.5044723 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115506 -1.5115506 -1.5106227 -1.5106227 -1.5078287 -1.5078287 -1.5045582 -1.5045582 -1.5044581 -1.5044581 -1.5020683 -1.5020683 -1.5011138 -1.5011138 -1.4991372 -1.4991372 -1.4986092 -1.4986092 -1.4968504 -1.4968504 -0.0663462 -0.0663462 0.0418466 0.0418466 0.2675432 0.2675432 0.2702136 0.2702136 0.3898665 0.3898665 0.4225563 0.4225563 0.4573313 0.4573313 0.4980382 0.4980382 0.5432089 0.5432089 0.6626328 0.6626328 0.6912837 0.6912837 0.8493151 0.8493151 0.8617658 0.8617658 1.0084367 1.0084367 1.1127379 1.1127379 1.1852592 1.1852592 1.2527936 1.2527936 1.2652260 1.2652260 1.2904384 1.2904384 1.3664136 1.3664136 1.4329129 1.4329129 1.7399773 1.7399773 1.7870482 1.7870482 1.9640925 1.9640925 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04842 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045807 -6.5045807 -6.5044723 -6.5044723 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115504 -1.5115504 -1.5106231 -1.5106231 -1.5078286 -1.5078286 -1.5045577 -1.5045577 -1.5044580 -1.5044580 -1.5020683 -1.5020683 -1.5011140 -1.5011140 -1.4991373 -1.4991373 -1.4986093 -1.4986093 -1.4968503 -1.4968503 -0.0663576 -0.0663576 0.0418450 0.0418450 0.2676555 0.2676555 0.2702590 0.2702590 0.3897182 0.3897182 0.4225473 0.4225473 0.4573071 0.4573071 0.4980349 0.4980349 0.5431878 0.5431878 0.6626203 0.6626203 0.6912478 0.6912478 0.8493839 0.8493839 0.8617256 0.8617256 1.0084389 1.0084389 1.1130743 1.1130743 1.1852199 1.1852199 1.2529894 1.2529894 1.2654703 1.2654703 1.2906486 1.2906486 1.3656120 1.3656120 1.4324648 1.4324648 1.7403089 1.7403089 1.7873111 1.7873111 1.9638122 1.9638122 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04730 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045807 -6.5045807 -6.5044722 -6.5044722 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115502 -1.5115502 -1.5106236 -1.5106236 -1.5078284 -1.5078284 -1.5045573 -1.5045573 -1.5044579 -1.5044579 -1.5020684 -1.5020684 -1.5011142 -1.5011142 -1.4991374 -1.4991374 -1.4986094 -1.4986094 -1.4968503 -1.4968503 -0.0663688 -0.0663688 0.0418435 0.0418435 0.2677658 0.2677658 0.2703032 0.2703032 0.3895730 0.3895730 0.4225385 0.4225385 0.4572834 0.4572834 0.4980315 0.4980315 0.5431672 0.5431672 0.6626080 0.6626080 0.6912128 0.6912128 0.8494516 0.8494516 0.8616859 0.8616859 1.0084411 1.0084411 1.1134058 1.1134058 1.1851760 1.1851760 1.2531805 1.2531805 1.2657136 1.2657136 1.2908655 1.2908655 1.3648177 1.3648177 1.4320251 1.4320251 1.7406340 1.7406340 1.7875687 1.7875687 1.9635366 1.9635366 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04617 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045807 -6.5045807 -6.5044722 -6.5044722 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115500 -1.5115500 -1.5106240 -1.5106240 -1.5078282 -1.5078282 -1.5045569 -1.5045569 -1.5044578 -1.5044578 -1.5020685 -1.5020685 -1.5011144 -1.5011144 -1.4991375 -1.4991375 -1.4986095 -1.4986095 -1.4968503 -1.4968503 -0.0663797 -0.0663797 0.0418419 0.0418419 0.2678739 0.2678739 0.2703463 0.2703463 0.3894309 0.3894309 0.4225299 0.4225299 0.4572602 0.4572602 0.4980283 0.4980283 0.5431470 0.5431470 0.6625960 0.6625960 0.6911786 0.6911786 0.8495182 0.8495182 0.8616466 0.8616466 1.0084433 1.0084433 1.1137321 1.1137321 1.1851278 1.1851278 1.2533668 1.2533668 1.2659557 1.2659557 1.2910887 1.2910887 1.3640310 1.3640310 1.4315939 1.4315939 1.7409522 1.7409522 1.7878208 1.7878208 1.9632657 1.9632657 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04505 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045808 -6.5045808 -6.5044722 -6.5044722 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115499 -1.5115499 -1.5106244 -1.5106244 -1.5078281 -1.5078281 -1.5045564 -1.5045564 -1.5044578 -1.5044578 -1.5020686 -1.5020686 -1.5011146 -1.5011146 -1.4991376 -1.4991376 -1.4986096 -1.4986096 -1.4968503 -1.4968503 -0.0663904 -0.0663904 0.0418404 0.0418404 0.2679799 0.2679799 0.2703882 0.2703882 0.3892919 0.3892919 0.4225216 0.4225216 0.4572375 0.4572375 0.4980252 0.4980252 0.5431274 0.5431274 0.6625843 0.6625843 0.6911453 0.6911453 0.8495837 0.8495837 0.8616078 0.8616078 1.0084454 1.0084454 1.1140531 1.1140531 1.1850756 1.1850756 1.2535483 1.2535483 1.2661962 1.2661962 1.2913180 1.2913180 1.3632522 1.3632522 1.4311712 1.4311712 1.7412637 1.7412637 1.7880674 1.7880674 1.9629997 1.9629997 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04392 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045808 -6.5045808 -6.5044722 -6.5044722 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115497 -1.5115497 -1.5106248 -1.5106248 -1.5078279 -1.5078279 -1.5045560 -1.5045560 -1.5044576 -1.5044576 -1.5020687 -1.5020687 -1.5011148 -1.5011148 -1.4991377 -1.4991377 -1.4986097 -1.4986097 -1.4968502 -1.4968502 -0.0664007 -0.0664007 0.0418390 0.0418390 0.2680838 0.2680838 0.2704290 0.2704290 0.3891559 0.3891559 0.4225134 0.4225134 0.4572154 0.4572154 0.4980221 0.4980221 0.5431083 0.5431083 0.6625728 0.6625728 0.6911129 0.6911129 0.8496480 0.8496480 0.8615694 0.8615694 1.0084474 1.0084474 1.1143687 1.1143687 1.1850196 1.1850196 1.2537250 1.2537250 1.2664348 1.2664348 1.2915531 1.2915531 1.3624817 1.3624817 1.4307572 1.4307572 1.7415682 1.7415682 1.7883085 1.7883085 1.9627387 1.9627387 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04279 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045808 -6.5045808 -6.5044721 -6.5044721 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115495 -1.5115495 -1.5106252 -1.5106252 -1.5078278 -1.5078278 -1.5045556 -1.5045556 -1.5044575 -1.5044575 -1.5020687 -1.5020687 -1.5011149 -1.5011149 -1.4991378 -1.4991378 -1.4986098 -1.4986098 -1.4968502 -1.4968502 -0.0664109 -0.0664109 0.0418375 0.0418375 0.2681855 0.2681855 0.2704686 0.2704686 0.3890232 0.3890232 0.4225054 0.4225054 0.4571937 0.4571937 0.4980191 0.4980191 0.5430897 0.5430897 0.6625615 0.6625615 0.6910813 0.6910813 0.8497111 0.8497111 0.8615316 0.8615316 1.0084495 1.0084495 1.1146788 1.1146788 1.1849603 1.1849603 1.2538970 1.2538970 1.2666712 1.2666712 1.2917938 1.2917938 1.3617198 1.3617198 1.4303520 1.4303520 1.7418659 1.7418659 1.7885441 1.7885441 1.9624829 1.9624829 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04167 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045808 -6.5045808 -6.5044721 -6.5044721 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115494 -1.5115494 -1.5106256 -1.5106256 -1.5078276 -1.5078276 -1.5045552 -1.5045552 -1.5044574 -1.5044574 -1.5020688 -1.5020688 -1.5011151 -1.5011151 -1.4991379 -1.4991379 -1.4986099 -1.4986099 -1.4968502 -1.4968502 -0.0664208 -0.0664208 0.0418361 0.0418361 0.2682849 0.2682849 0.2705070 0.2705070 0.3888935 0.3888935 0.4224977 0.4224977 0.4571726 0.4571726 0.4980161 0.4980161 0.5430716 0.5430716 0.6625505 0.6625505 0.6910505 0.6910505 0.8497729 0.8497729 0.8614942 0.8614942 1.0084515 1.0084515 1.1149831 1.1149831 1.1848978 1.1848978 1.2540642 1.2540642 1.2669050 1.2669050 1.2920398 1.2920398 1.3609667 1.3609667 1.4299557 1.4299557 1.7421566 1.7421566 1.7887742 1.7887742 1.9622322 1.9622322 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04054 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045808 -6.5045808 -6.5044721 -6.5044721 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115492 -1.5115492 -1.5106260 -1.5106260 -1.5078275 -1.5078275 -1.5045549 -1.5045549 -1.5044573 -1.5044573 -1.5020689 -1.5020689 -1.5011153 -1.5011153 -1.4991380 -1.4991380 -1.4986099 -1.4986099 -1.4968502 -1.4968502 -0.0664304 -0.0664304 0.0418348 0.0418348 0.2683822 0.2683822 0.2705442 0.2705442 0.3887671 0.3887671 0.4224901 0.4224901 0.4571520 0.4571520 0.4980133 0.4980133 0.5430540 0.5430540 0.6625398 0.6625398 0.6910207 0.6910207 0.8498336 0.8498336 0.8614575 0.8614575 1.0084534 1.0084534 1.1152816 1.1152816 1.1848326 1.1848326 1.2542266 1.2542266 1.2671361 1.2671361 1.2922906 1.2922906 1.3602229 1.3602229 1.4295685 1.4295685 1.7424402 1.7424402 1.7889986 1.7889986 1.9619868 1.9619868 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03941 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044721 -6.5044721 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115490 -1.5115490 -1.5106263 -1.5106263 -1.5078273 -1.5078273 -1.5045545 -1.5045545 -1.5044572 -1.5044572 -1.5020689 -1.5020689 -1.5011154 -1.5011154 -1.4991381 -1.4991381 -1.4986100 -1.4986100 -1.4968501 -1.4968501 -0.0664397 -0.0664397 0.0418334 0.0418334 0.2684773 0.2684773 0.2705803 0.2705803 0.3886439 0.3886439 0.4224828 0.4224828 0.4571319 0.4571319 0.4980105 0.4980105 0.5430369 0.5430369 0.6625294 0.6625294 0.6909916 0.6909916 0.8498930 0.8498930 0.8614213 0.8614213 1.0084553 1.0084553 1.1155742 1.1155742 1.1847650 1.1847650 1.2543841 1.2543841 1.2673640 1.2673640 1.2925460 1.2925460 1.3594886 1.3594886 1.4291903 1.4291903 1.7427168 1.7427168 1.7892173 1.7892173 1.9617469 1.9617469 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 8212.725 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03829 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044721 -6.5044721 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771140 -3.2771140 -3.2564192 -3.2564192 -1.5115489 -1.5115489 -1.5106267 -1.5106267 -1.5078272 -1.5078272 -1.5045542 -1.5045542 -1.5044571 -1.5044571 -1.5020690 -1.5020690 -1.5011156 -1.5011156 -1.4991382 -1.4991382 -1.4986100 -1.4986100 -1.4968501 -1.4968501 -0.0664488 -0.0664488 0.0418322 0.0418322 0.2685700 0.2685700 0.2706152 0.2706152 0.3885239 0.3885239 0.4224756 0.4224756 0.4571124 0.4571124 0.4980078 0.4980078 0.5430203 0.5430203 0.6625192 0.6625192 0.6909635 0.6909635 0.8499511 0.8499511 0.8613857 0.8613857 1.0084572 1.0084572 1.1158606 1.1158606 1.1846952 1.1846952 1.2545368 1.2545368 1.2675886 1.2675886 1.2928055 1.2928055 1.3587644 1.3587644 1.4288214 1.4288214 1.7429862 1.7429862 1.7894304 1.7894304 1.9615125 1.9615125 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03716 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044720 -6.5044720 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115487 -1.5115487 -1.5106270 -1.5106270 -1.5078271 -1.5078271 -1.5045538 -1.5045538 -1.5044570 -1.5044570 -1.5020691 -1.5020691 -1.5011157 -1.5011157 -1.4991383 -1.4991383 -1.4986101 -1.4986101 -1.4968501 -1.4968501 -0.0664577 -0.0664577 0.0418309 0.0418309 0.2686606 0.2686606 0.2706489 0.2706489 0.3884071 0.3884071 0.4224687 0.4224687 0.4570934 0.4570934 0.4980052 0.4980052 0.5430042 0.5430042 0.6625093 0.6625093 0.6909361 0.6909361 0.8500079 0.8500079 0.8613508 0.8613508 1.0084590 1.0084590 1.1161408 1.1161408 1.1846235 1.1846235 1.2546848 1.2546848 1.2678096 1.2678096 1.2930688 1.2930688 1.3580507 1.3580507 1.4284618 1.4284618 1.7432484 1.7432484 1.7896377 1.7896377 1.9612838 1.9612838 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10950.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03604 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044720 -6.5044720 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115486 -1.5115486 -1.5106274 -1.5106274 -1.5078269 -1.5078269 -1.5045535 -1.5045535 -1.5044568 -1.5044568 -1.5020691 -1.5020691 -1.5011158 -1.5011158 -1.4991384 -1.4991384 -1.4986101 -1.4986101 -1.4968500 -1.4968500 -0.0664662 -0.0664662 0.0418297 0.0418297 0.2687488 0.2687488 0.2706814 0.2706814 0.3882936 0.3882936 0.4224620 0.4224620 0.4570749 0.4570749 0.4980027 0.4980027 0.5429885 0.5429885 0.6624996 0.6624996 0.6909096 0.6909096 0.8500633 0.8500633 0.8613165 0.8613165 1.0084608 1.0084608 1.1164146 1.1164146 1.1845503 1.1845503 1.2548279 1.2548279 1.2680268 1.2680268 1.2933353 1.2933353 1.3573478 1.3573478 1.4281117 1.4281117 1.7435034 1.7435034 1.7898393 1.7898393 1.9610608 1.9610608 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03491 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044720 -6.5044720 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115484 -1.5115484 -1.5106277 -1.5106277 -1.5078268 -1.5078268 -1.5045532 -1.5045532 -1.5044567 -1.5044567 -1.5020692 -1.5020692 -1.5011160 -1.5011160 -1.4991385 -1.4991385 -1.4986102 -1.4986102 -1.4968500 -1.4968500 -0.0664745 -0.0664745 0.0418285 0.0418285 0.2688348 0.2688348 0.2707127 0.2707127 0.3881834 0.3881834 0.4224555 0.4224555 0.4570569 0.4570569 0.4980002 0.4980002 0.5429734 0.5429734 0.6624903 0.6624903 0.6908840 0.6908840 0.8501175 0.8501175 0.8612829 0.8612829 1.0084625 1.0084625 1.1166818 1.1166818 1.1844758 1.1844758 1.2549661 1.2549661 1.2682399 1.2682399 1.2936047 1.2936047 1.3566562 1.3566562 1.4277711 1.4277711 1.7437511 1.7437511 1.7900351 1.7900351 1.9608436 1.9608436 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03378 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045809 -6.5045809 -6.5044720 -6.5044720 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115483 -1.5115483 -1.5106280 -1.5106280 -1.5078266 -1.5078266 -1.5045528 -1.5045528 -1.5044566 -1.5044566 -1.5020692 -1.5020692 -1.5011161 -1.5011161 -1.4991385 -1.4991385 -1.4986102 -1.4986102 -1.4968500 -1.4968500 -0.0664826 -0.0664826 0.0418273 0.0418273 0.2689184 0.2689184 0.2707428 0.2707428 0.3880765 0.3880765 0.4224491 0.4224491 0.4570395 0.4570395 0.4979978 0.4979978 0.5429588 0.5429588 0.6624812 0.6624812 0.6908592 0.6908592 0.8501702 0.8501702 0.8612500 0.8612500 1.0084642 1.0084642 1.1169424 1.1169424 1.1844003 1.1844003 1.2550996 1.2550996 1.2684486 1.2684486 1.2938763 1.2938763 1.3559764 1.3559764 1.4274401 1.4274401 1.7439915 1.7439915 1.7902250 1.7902250 1.9606323 1.9606323 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03266 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044720 -6.5044720 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115481 -1.5115481 -1.5106283 -1.5106283 -1.5078265 -1.5078265 -1.5045525 -1.5045525 -1.5044564 -1.5044564 -1.5020693 -1.5020693 -1.5011162 -1.5011162 -1.4991386 -1.4991386 -1.4986102 -1.4986102 -1.4968499 -1.4968499 -0.0664904 -0.0664904 0.0418262 0.0418262 0.2689997 0.2689997 0.2707717 0.2707717 0.3879729 0.3879729 0.4224430 0.4224430 0.4570227 0.4570227 0.4979955 0.4979955 0.5429446 0.5429446 0.6624724 0.6624724 0.6908352 0.6908352 0.8502215 0.8502215 0.8612178 0.8612178 1.0084658 1.0084658 1.1171961 1.1171961 1.1843242 1.1843242 1.2552283 1.2552283 1.2686527 1.2686527 1.2941497 1.2941497 1.3553089 1.3553089 1.4271189 1.4271189 1.7442245 1.7442245 1.7904091 1.7904091 1.9604270 1.9604270 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03153 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115480 -1.5115480 -1.5106286 -1.5106286 -1.5078264 -1.5078264 -1.5045523 -1.5045523 -1.5044563 -1.5044563 -1.5020693 -1.5020693 -1.5011163 -1.5011163 -1.4991387 -1.4991387 -1.4986102 -1.4986102 -1.4968499 -1.4968499 -0.0664979 -0.0664979 0.0418251 0.0418251 0.2690786 0.2690786 0.2707995 0.2707995 0.3878727 0.3878727 0.4224372 0.4224372 0.4570064 0.4570064 0.4979933 0.4979933 0.5429309 0.5429309 0.6624639 0.6624639 0.6908120 0.6908120 0.8502714 0.8502714 0.8611865 0.8611865 1.0084674 1.0084674 1.1174429 1.1174429 1.1842476 1.1842476 1.2553521 1.2553521 1.2688521 1.2688521 1.2944243 1.2944243 1.3546542 1.3546542 1.4268075 1.4268075 1.7444500 1.7444500 1.7905873 1.7905873 1.9602279 1.9602279 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03041 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115479 -1.5115479 -1.5106289 -1.5106289 -1.5078263 -1.5078263 -1.5045520 -1.5045520 -1.5044562 -1.5044562 -1.5020694 -1.5020694 -1.5011164 -1.5011164 -1.4991388 -1.4991388 -1.4986102 -1.4986102 -1.4968498 -1.4968498 -0.0665052 -0.0665052 0.0418241 0.0418241 0.2691552 0.2691552 0.2708260 0.2708260 0.3877758 0.3877758 0.4224315 0.4224315 0.4569906 0.4569906 0.4979911 0.4979911 0.5429178 0.5429178 0.6624556 0.6624556 0.6907897 0.6907897 0.8503198 0.8503198 0.8611559 0.8611559 1.0084689 1.0084689 1.1176826 1.1176826 1.1841710 1.1841710 1.2554712 1.2554712 1.2690465 1.2690465 1.2946995 1.2946995 1.3540129 1.3540129 1.4265061 1.4265061 1.7446681 1.7446681 1.7907595 1.7907595 1.9600349 1.9600349 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02928 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115477 -1.5115477 -1.5106292 -1.5106292 -1.5078261 -1.5078261 -1.5045517 -1.5045517 -1.5044560 -1.5044560 -1.5020694 -1.5020694 -1.5011165 -1.5011165 -1.4991388 -1.4991388 -1.4986102 -1.4986102 -1.4968498 -1.4968498 -0.0665122 -0.0665122 0.0418231 0.0418231 0.2692293 0.2692293 0.2708514 0.2708514 0.3876822 0.3876822 0.4224260 0.4224260 0.4569754 0.4569754 0.4979891 0.4979891 0.5429051 0.5429051 0.6624476 0.6624476 0.6907682 0.6907682 0.8503668 0.8503668 0.8611261 0.8611261 1.0084704 1.0084704 1.1179151 1.1179151 1.1840945 1.1840945 1.2555856 1.2555856 1.2692357 1.2692357 1.2949747 1.2949747 1.3533856 1.3533856 1.4262147 1.4262147 1.7448786 1.7448786 1.7909258 1.7909258 1.9598482 1.9598482 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02815 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115476 -1.5115476 -1.5106295 -1.5106295 -1.5078260 -1.5078260 -1.5045515 -1.5045515 -1.5044559 -1.5044559 -1.5020695 -1.5020695 -1.5011166 -1.5011166 -1.4991389 -1.4991389 -1.4986102 -1.4986102 -1.4968498 -1.4968498 -0.0665189 -0.0665189 0.0418221 0.0418221 0.2693010 0.2693010 0.2708755 0.2708755 0.3875921 0.3875921 0.4224207 0.4224207 0.4569607 0.4569607 0.4979871 0.4979871 0.5428929 0.5428929 0.6624400 0.6624400 0.6907476 0.6907476 0.8504122 0.8504122 0.8610972 0.8610972 1.0084718 1.0084718 1.1181402 1.1181402 1.1840184 1.1840184 1.2556952 1.2556952 1.2694195 1.2694195 1.2952492 1.2952492 1.3527728 1.3527728 1.4259335 1.4259335 1.7450815 1.7450815 1.7910860 1.7910860 1.9596678 1.9596678 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02703 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119696 -6.5119696 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115475 -1.5115475 -1.5106297 -1.5106297 -1.5078259 -1.5078259 -1.5045512 -1.5045512 -1.5044557 -1.5044557 -1.5020695 -1.5020695 -1.5011167 -1.5011167 -1.4991390 -1.4991390 -1.4986101 -1.4986101 -1.4968497 -1.4968497 -0.0665254 -0.0665254 0.0418212 0.0418212 0.2693703 0.2693703 0.2708985 0.2708985 0.3875054 0.3875054 0.4224156 0.4224156 0.4569466 0.4569466 0.4979851 0.4979851 0.5428812 0.5428812 0.6624326 0.6624326 0.6907278 0.6907278 0.8504561 0.8504561 0.8610691 0.8610691 1.0084732 1.0084732 1.1183577 1.1183577 1.1839430 1.1839430 1.2558001 1.2558001 1.2695977 1.2695977 1.2955224 1.2955224 1.3521752 1.3521752 1.4256625 1.4256625 1.7452769 1.7452769 1.7912403 1.7912403 1.9594939 1.9594939 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02590 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044719 -6.5044719 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115474 -1.5115474 -1.5106300 -1.5106300 -1.5078258 -1.5078258 -1.5045510 -1.5045510 -1.5044556 -1.5044556 -1.5020695 -1.5020695 -1.5011168 -1.5011168 -1.4991390 -1.4991390 -1.4986101 -1.4986101 -1.4968497 -1.4968497 -0.0665316 -0.0665316 0.0418203 0.0418203 0.2694372 0.2694372 0.2709203 0.2709203 0.3874221 0.3874221 0.4224108 0.4224108 0.4569331 0.4569331 0.4979833 0.4979833 0.5428699 0.5428699 0.6624255 0.6624255 0.6907087 0.6907087 0.8504985 0.8504985 0.8610420 0.8610420 1.0084746 1.0084746 1.1185676 1.1185676 1.1838686 1.1838686 1.2559004 1.2559004 1.2697701 1.2697701 1.2957935 1.2957935 1.3515935 1.3515935 1.4254017 1.4254017 1.7454646 1.7454646 1.7913885 1.7913885 1.9593265 1.9593265 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02477 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045810 -6.5045810 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115473 -1.5115473 -1.5106302 -1.5106302 -1.5078257 -1.5078257 -1.5045508 -1.5045508 -1.5044554 -1.5044554 -1.5020696 -1.5020696 -1.5011169 -1.5011169 -1.4991391 -1.4991391 -1.4986101 -1.4986101 -1.4968496 -1.4968496 -0.0665376 -0.0665376 0.0418194 0.0418194 0.2695015 0.2695015 0.2709410 0.2709410 0.3873422 0.3873422 0.4224061 0.4224061 0.4569201 0.4569201 0.4979816 0.4979816 0.5428592 0.5428592 0.6624187 0.6624187 0.6906906 0.6906906 0.8505393 0.8505393 0.8610157 0.8610157 1.0084758 1.0084758 1.1187697 1.1187697 1.1837953 1.1837953 1.2559960 1.2559960 1.2699365 1.2699365 1.2960619 1.2960619 1.3510283 1.3510283 1.4251514 1.4251514 1.7456446 1.7456446 1.7915306 1.7915306 1.9591657 1.9591657 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02365 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049203 -3.3049203 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115472 -1.5115472 -1.5106304 -1.5106304 -1.5078256 -1.5078256 -1.5045505 -1.5045505 -1.5044553 -1.5044553 -1.5020696 -1.5020696 -1.5011170 -1.5011170 -1.4991392 -1.4991392 -1.4986100 -1.4986100 -1.4968496 -1.4968496 -0.0665433 -0.0665433 0.0418186 0.0418186 0.2695634 0.2695634 0.2709604 0.2709604 0.3872657 0.3872657 0.4224017 0.4224017 0.4569077 0.4569077 0.4979799 0.4979799 0.5428489 0.5428489 0.6624122 0.6624122 0.6906732 0.6906732 0.8505784 0.8505784 0.8609905 0.8609905 1.0084771 1.0084771 1.1189639 1.1189639 1.1837235 1.1837235 1.2560870 1.2560870 1.2700968 1.2700968 1.2963268 1.2963268 1.3504803 1.3504803 1.4249116 1.4249116 1.7458169 1.7458169 1.7916666 1.7916666 1.9590115 1.9590115 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02252 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115470 -1.5115470 -1.5106306 -1.5106306 -1.5078255 -1.5078255 -1.5045503 -1.5045503 -1.5044551 -1.5044551 -1.5020697 -1.5020697 -1.5011170 -1.5011170 -1.4991392 -1.4991392 -1.4986100 -1.4986100 -1.4968496 -1.4968496 -0.0665487 -0.0665487 0.0418178 0.0418178 0.2696227 0.2696227 0.2709788 0.2709788 0.3871928 0.3871928 0.4223974 0.4223974 0.4568958 0.4568958 0.4979783 0.4979783 0.5428392 0.5428392 0.6624059 0.6624059 0.6906566 0.6906566 0.8506159 0.8506159 0.8609662 0.8609662 1.0084782 1.0084782 1.1191500 1.1191500 1.1836533 1.1836533 1.2561734 1.2561734 1.2702508 1.2702508 1.2965873 1.2965873 1.3499503 1.3499503 1.4246824 1.4246824 1.7459814 1.7459814 1.7917964 1.7917964 1.9588641 1.9588641 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 88 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)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02140 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115469 -1.5115469 -1.5106308 -1.5106308 -1.5078254 -1.5078254 -1.5045501 -1.5045501 -1.5044549 -1.5044549 -1.5020697 -1.5020697 -1.5011171 -1.5011171 -1.4991393 -1.4991393 -1.4986099 -1.4986099 -1.4968495 -1.4968495 -0.0665539 -0.0665539 0.0418171 0.0418171 0.2696794 0.2696794 0.2709960 0.2709960 0.3871233 0.3871233 0.4223934 0.4223934 0.4568845 0.4568845 0.4979768 0.4979768 0.5428299 0.5428299 0.6624000 0.6624000 0.6906409 0.6906409 0.8506518 0.8506518 0.8609429 0.8609429 1.0084794 1.0084794 1.1193280 1.1193280 1.1835851 1.1835851 1.2562553 1.2562553 1.2703983 1.2703983 1.2968427 1.2968427 1.3494390 1.3494390 1.4244638 1.4244638 1.7461381 1.7461381 1.7919201 1.7919201 1.9587234 1.9587234 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142350 -6.5142350 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115468 -1.5115468 -1.5106310 -1.5106310 -1.5078252 -1.5078252 -1.5045500 -1.5045500 -1.5044548 -1.5044548 -1.5020697 -1.5020697 -1.5011171 -1.5011171 -1.4991393 -1.4991393 -1.4986098 -1.4986098 -1.4968495 -1.4968495 -0.0665588 -0.0665588 0.0418164 0.0418164 0.2697336 0.2697336 0.2710120 0.2710120 0.3870573 0.3870573 0.4223896 0.4223896 0.4568738 0.4568738 0.4979753 0.4979753 0.5428211 0.5428211 0.6623944 0.6623944 0.6906260 0.6906260 0.8506860 0.8506860 0.8609206 0.8609206 1.0084804 1.0084804 1.1194976 1.1194976 1.1835189 1.1835189 1.2563326 1.2563326 1.2705392 1.2705392 1.2970921 1.2970921 1.3489472 1.3489472 1.4242559 1.4242559 1.7462870 1.7462870 1.7920376 1.7920376 1.9585896 1.9585896 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) : 0.1 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 15 690 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6570.180 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3369.323 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01914 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771139 -3.2771139 -3.2564192 -3.2564192 -1.5115467 -1.5115467 -1.5106312 -1.5106312 -1.5078251 -1.5078251 -1.5045498 -1.5045498 -1.5044546 -1.5044546 -1.5020697 -1.5020697 -1.5011172 -1.5011172 -1.4991394 -1.4991394 -1.4986097 -1.4986097 -1.4968494 -1.4968494 -0.0665634 -0.0665634 0.0418157 0.0418157 0.2697852 0.2697852 0.2710270 0.2710270 0.3869948 0.3869948 0.4223860 0.4223860 0.4568637 0.4568637 0.4979740 0.4979740 0.5428127 0.5428127 0.6623891 0.6623891 0.6906119 0.6906119 0.8507185 0.8507185 0.8608994 0.8608994 1.0084814 1.0084814 1.1196588 1.1196588 1.1834551 1.1834551 1.2564056 1.2564056 1.2706734 1.2706734 1.2973347 1.2973347 1.3484757 1.3484757 1.4240588 1.4240588 1.7464281 1.7464281 1.7921489 1.7921489 1.9584626 1.9584626 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) : 0.1 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 15 690 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 88 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)) : 0.120 3650.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 1047.420 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.50000 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142349 -6.5141986 -6.5141986 -6.5119695 -6.5119695 -6.5116672 -6.5116672 -6.5045811 -6.5045811 -6.5044718 -6.5044718 -5.7618522 -5.7618522 -3.3049202 -3.3049202 -3.2771139 -3.2771139 -3.2564191 -3.2564191 -1.5115467 -1.5115467 -1.5106314 -1.5106314 -1.5078251 -1.5078251 -1.5045496 -1.5045496 -1.5044544 -1.5044544 -1.5020698 -1.5020698 -1.5011172 -1.5011172 -1.4991394 -1.4991394 -1.4986097 -1.4986097 -1.4968494 -1.4968494 -0.0665678 -0.0665678 0.0418151 0.0418151 0.2698341 0.2698341 0.2710408 0.2710408 0.3869358 0.3869358 0.4223826 0.4223826 0.4568541 0.4568541 0.4979727 0.4979727 0.5428049 0.5428049 0.6623840 0.6623840 0.6905986 0.6905986 0.8507493 0.8507493 0.8608793 0.8608793 1.0084824 1.0084824 1.1198115 1.1198115 1.1833938 1.1833938 1.2564741 1.2564741 1.2708006 1.2708006 1.2975697 1.2975697 1.3480252 1.3480252 1.4238726 1.4238726 1.7465612 1.7465612 1.7922540 1.7922540 1.9583427 1.9583427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116658 -6.5116658 -6.5045791 -6.5045791 -6.5044697 -6.5044697 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771135 -3.2771135 -3.2564184 -3.2564184 -1.5115355 -1.5115355 -1.5106156 -1.5106156 -1.5078155 -1.5078155 -1.5045023 -1.5045023 -1.5044324 -1.5044324 -1.5020491 -1.5020491 -1.5011074 -1.5011074 -1.4991329 -1.4991329 -1.4985842 -1.4985842 -1.4968376 -1.4968376 -0.0665718 -0.0665718 0.0418146 0.0418146 0.2698803 0.2698803 0.2710542 0.2710542 0.3868806 0.3868806 0.4223821 0.4223821 0.4568458 0.4568458 0.4979844 0.4979844 0.5428007 0.5428007 0.6623798 0.6623798 0.6905873 0.6905873 0.8507789 0.8507789 0.8608629 0.8608629 1.0084836 1.0084836 1.1199558 1.1199558 1.1833383 1.1833383 1.2565385 1.2565385 1.2709213 1.2709213 1.2978044 1.2978044 1.3475977 1.3475977 1.4237044 1.4237044 1.7466874 1.7466874 1.7924317 1.7924317 1.9582349 1.9582349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 10760.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01577 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116658 -6.5116658 -6.5045791 -6.5045791 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771135 -3.2771135 -3.2564184 -3.2564184 -1.5115355 -1.5115355 -1.5106157 -1.5106157 -1.5078155 -1.5078155 -1.5045021 -1.5045021 -1.5044324 -1.5044324 -1.5020491 -1.5020491 -1.5011075 -1.5011075 -1.4991330 -1.4991330 -1.4985841 -1.4985841 -1.4968376 -1.4968376 -0.0665756 -0.0665756 0.0418141 0.0418141 0.2699238 0.2699238 0.2710660 0.2710660 0.3868287 0.3868287 0.4223791 0.4223791 0.4568374 0.4568374 0.4979832 0.4979832 0.5427938 0.5427938 0.6623753 0.6623753 0.6905757 0.6905757 0.8508061 0.8508061 0.8608449 0.8608449 1.0084845 1.0084845 1.1200911 1.1200911 1.1832826 1.1832826 1.2565983 1.2565983 1.2710343 1.2710343 1.2980215 1.2980215 1.3471918 1.3471918 1.4235402 1.4235402 1.7468046 1.7468046 1.7925241 1.7925241 1.9581289 1.9581289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01464 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116658 -6.5116658 -6.5045791 -6.5045791 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771135 -3.2771135 -3.2564184 -3.2564184 -1.5115355 -1.5115355 -1.5106159 -1.5106159 -1.5078155 -1.5078155 -1.5045020 -1.5045020 -1.5044325 -1.5044325 -1.5020491 -1.5020491 -1.5011075 -1.5011075 -1.4991330 -1.4991330 -1.4985841 -1.4985841 -1.4968376 -1.4968376 -0.0665792 -0.0665792 0.0418135 0.0418135 0.2699646 0.2699646 0.2710767 0.2710767 0.3867803 0.3867803 0.4223763 0.4223763 0.4568295 0.4568295 0.4979822 0.4979822 0.5427874 0.5427874 0.6623712 0.6623712 0.6905648 0.6905648 0.8508316 0.8508316 0.8608281 0.8608281 1.0084853 1.0084853 1.1202175 1.1202175 1.1832299 1.1832299 1.2566538 1.2566538 1.2711401 1.2711401 1.2982283 1.2982283 1.3468094 1.3468094 1.4233870 1.4233870 1.7469139 1.7469139 1.7926102 1.7926102 1.9580299 1.9580299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01351 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045791 -6.5045791 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771135 -3.2771135 -3.2564184 -3.2564184 -1.5115355 -1.5115355 -1.5106160 -1.5106160 -1.5078154 -1.5078154 -1.5045018 -1.5045018 -1.5044326 -1.5044326 -1.5020490 -1.5020490 -1.5011076 -1.5011076 -1.4991331 -1.4991331 -1.4985841 -1.4985841 -1.4968375 -1.4968375 -0.0665825 -0.0665825 0.0418131 0.0418131 0.2700026 0.2700026 0.2710865 0.2710865 0.3867354 0.3867354 0.4223737 0.4223737 0.4568223 0.4568223 0.4979812 0.4979812 0.5427815 0.5427815 0.6623674 0.6623674 0.6905548 0.6905548 0.8508553 0.8508553 0.8608125 0.8608125 1.0084860 1.0084860 1.1203349 1.1203349 1.1831805 1.1831805 1.2567049 1.2567049 1.2712385 1.2712385 1.2984241 1.2984241 1.3464513 1.3464513 1.4232449 1.4232449 1.7470152 1.7470152 1.7926900 1.7926900 1.9579382 1.9579382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01239 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045791 -6.5045791 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106162 -1.5106162 -1.5078154 -1.5078154 -1.5045016 -1.5045016 -1.5044326 -1.5044326 -1.5020490 -1.5020490 -1.5011076 -1.5011076 -1.4991331 -1.4991331 -1.4985841 -1.4985841 -1.4968375 -1.4968375 -0.0665856 -0.0665856 0.0418126 0.0418126 0.2700377 0.2700377 0.2710953 0.2710953 0.3866941 0.3866941 0.4223713 0.4223713 0.4568155 0.4568155 0.4979803 0.4979803 0.5427760 0.5427760 0.6623638 0.6623638 0.6905455 0.6905455 0.8508771 0.8508771 0.8607980 0.8607980 1.0084867 1.0084867 1.1204433 1.1204433 1.1831345 1.1831345 1.2567519 1.2567519 1.2713294 1.2713294 1.2986078 1.2986078 1.3461183 1.3461183 1.4231139 1.4231139 1.7471085 1.7471085 1.7927634 1.7927634 1.9578536 1.9578536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3586.987 Mflops Seclr4(Backtransform (CPU)) : 0.010 1035.311 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01126 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045791 -6.5045791 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106163 -1.5106163 -1.5078154 -1.5078154 -1.5045015 -1.5045015 -1.5044327 -1.5044327 -1.5020490 -1.5020490 -1.5011077 -1.5011077 -1.4991332 -1.4991332 -1.4985840 -1.4985840 -1.4968374 -1.4968374 -0.0665883 -0.0665883 0.0418122 0.0418122 0.2700700 0.2700700 0.2711032 0.2711032 0.3866564 0.3866564 0.4223691 0.4223691 0.4568094 0.4568094 0.4979794 0.4979794 0.5427711 0.5427711 0.6623606 0.6623606 0.6905371 0.6905371 0.8508971 0.8508971 0.8607847 0.8607847 1.0084873 1.0084873 1.1205426 1.1205426 1.1830920 1.1830920 1.2567946 1.2567946 1.2714127 1.2714127 1.2987788 1.2987788 1.3458113 1.3458113 1.4229942 1.4229942 1.7471937 1.7471937 1.7928305 1.7928305 1.9577762 1.9577762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 5.2 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 686 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 686 4 allocate phsc 0.0 MB dimensions 686 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5380.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6456.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3311.065 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01014 0.50000 MATRIX SIZE 686 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142337 -6.5142337 -6.5141977 -6.5141977 -6.5119684 -6.5119684 -6.5116659 -6.5116659 -6.5045792 -6.5045792 -6.5044696 -6.5044696 -5.7618522 -5.7618522 -3.3049198 -3.3049198 -3.2771134 -3.2771134 -3.2564184 -3.2564184 -1.5115354 -1.5115354 -1.5106164 -1.5106164 -1.5078154 -1.5078154 -1.5045013 -1.5045013 -1.5044328 -1.5044328 -1.5020489 -1.5020489 -1.5011077 -1.5011077 -1.4991332 -1.4991332 -1.4985840 -1.4985840 -1.4968374 -1.4968374 -0.0665909 -0.0665909 0.0418118 0.0418118 0.2700993 0.2700993 0.2711102 0.2711102 0.3866222 0.3866222 0.4223672 0.4223672 0.4568039 0.4568039 0.4979787 0.4979787 0.5427666 0.5427666 0.6623577 0.6623577 0.6905295 0.6905295 0.8509153 0.8509153 0.8607727 0.8607727 1.0084878 1.0084878 1.1206327 1.1206327 1.1830532 1.1830532 1.2568332 1.2568332 1.2714883 1.2714883 1.2989362 1.2989362 1.3455309 1.3455309 1.4228858 1.4228858 1.7472709 1.7472709 1.7928913 1.7928913 1.9577061 1.9577061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.3 + K-POINTS = 0.4) Maximum WALL clock time: 214.858636140823 Maximum CPU time: 209.780000000000