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 = 0.0 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 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23536 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140886 -6.5140476 -6.5140448 -6.5119868 -6.5119841 -6.5116790 -6.5116718 -6.5045776 -6.5045732 -6.5045647 -6.5044724 -5.7619229 -5.7619188 -3.3037070 -3.3036998 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163925 -1.5158492 -1.5102013 -1.5101544 -1.5089265 -1.5078264 -1.5054328 -1.5046374 -1.5034213 -1.5032475 -1.5026342 -1.5023085 -1.5019624 -1.5016753 -1.5013523 -1.5009960 -1.4995235 -1.4983729 -1.4975311 -1.4964388 -0.3099634 -0.1894664 -0.0632915 -0.0593974 0.1782674 0.2657781 0.2921857 0.3844129 0.4365303 0.4939356 0.4980367 0.4984034 0.5122463 0.5136792 0.5244323 0.5434812 0.5534762 0.5594441 0.7072375 0.7583795 0.7696424 0.8762869 0.8888787 0.9080740 1.0407129 1.0514979 1.1355964 1.1662132 1.1729726 1.2114236 1.2418063 1.3113152 1.3549873 1.3640635 1.3777408 1.3941535 1.4235262 1.4930037 1.4991771 1.5041466 1.5248481 1.5343421 1.5403170 1.6059806 1.6163510 1.6631547 1.6898991 1.6963294 1.6990331 1.8118984 1.8260232 1.9018620 1.9151040 1.9563780 1.9669264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23423 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140886 -6.5140476 -6.5140448 -6.5119868 -6.5119841 -6.5116790 -6.5116718 -6.5045777 -6.5045733 -6.5045647 -6.5044722 -5.7619229 -5.7619188 -3.3037070 -3.3036998 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163933 -1.5158479 -1.5102014 -1.5101541 -1.5089281 -1.5078240 -1.5054348 -1.5046368 -1.5034210 -1.5032463 -1.5026361 -1.5023081 -1.5019636 -1.5016770 -1.5013508 -1.5009947 -1.4995252 -1.4983706 -1.4975330 -1.4964381 -0.3100931 -0.1891149 -0.0633483 -0.0595516 0.1782022 0.2655390 0.2926227 0.3840510 0.4366640 0.4937147 0.4980187 0.4983824 0.5122685 0.5137124 0.5243871 0.5434749 0.5534974 0.5594527 0.7071305 0.7588051 0.7694625 0.8767784 0.8891798 0.9083983 1.0406256 1.0514888 1.1355125 1.1653761 1.1730148 1.2118412 1.2418532 1.3112163 1.3550407 1.3638272 1.3779130 1.3938678 1.4236517 1.4933685 1.4990330 1.5037453 1.5241429 1.5345363 1.5397440 1.6058403 1.6159175 1.6626920 1.6893472 1.6961737 1.6989137 1.8123161 1.8267174 1.9026831 1.9157017 1.9570599 1.9676238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23311 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140885 -6.5140476 -6.5140448 -6.5119868 -6.5119841 -6.5116790 -6.5116718 -6.5045778 -6.5045733 -6.5045647 -6.5044721 -5.7619229 -5.7619188 -3.3037070 -3.3036998 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163940 -1.5158467 -1.5102016 -1.5101539 -1.5089296 -1.5078215 -1.5054368 -1.5046362 -1.5034208 -1.5032451 -1.5026380 -1.5023076 -1.5019649 -1.5016787 -1.5013493 -1.5009934 -1.4995268 -1.4983684 -1.4975349 -1.4964375 -0.3102222 -0.1887632 -0.0634048 -0.0597068 0.1781372 0.2653020 0.2930603 0.3836895 0.4367962 0.4934899 0.4980007 0.4983616 0.5122906 0.5137455 0.5243437 0.5434686 0.5535187 0.5594611 0.7070243 0.7592349 0.7692834 0.8772690 0.8894793 0.9087222 1.0405380 1.0514797 1.1354289 1.1645298 1.1730606 1.2122605 1.2419067 1.3111182 1.3550919 1.3635912 1.3780855 1.3935854 1.4237737 1.4937336 1.4988909 1.5033451 1.5234360 1.5347311 1.5391763 1.6056924 1.6154859 1.6622307 1.6887957 1.6960111 1.6987984 1.8127418 1.8274105 1.9035051 1.9163023 1.9577440 1.9683205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2519.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.23198 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140885 -6.5140476 -6.5140448 -6.5119868 -6.5119840 -6.5116790 -6.5116718 -6.5045780 -6.5045733 -6.5045647 -6.5044719 -5.7619229 -5.7619187 -3.3037070 -3.3036998 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163948 -1.5158455 -1.5102018 -1.5101536 -1.5089312 -1.5078191 -1.5054387 -1.5046356 -1.5034205 -1.5032438 -1.5026399 -1.5023071 -1.5019661 -1.5016804 -1.5013478 -1.5009920 -1.4995284 -1.4983661 -1.4975367 -1.4964369 -0.3103507 -0.1884114 -0.0634612 -0.0598631 0.1780722 0.2650672 0.2934985 0.3833285 0.4369267 0.4932611 0.4979828 0.4983408 0.5123126 0.5137785 0.5243022 0.5434624 0.5535399 0.5594693 0.7069188 0.7596686 0.7691050 0.8777588 0.8897772 0.9090456 1.0404501 1.0514707 1.1353459 1.1636756 1.1731088 1.2126816 1.2419666 1.3110211 1.3551408 1.3633555 1.3782582 1.3933063 1.4238921 1.4940990 1.4987507 1.5029459 1.5227276 1.5349263 1.5386139 1.6055369 1.6150563 1.6617708 1.6882448 1.6958417 1.6986869 1.8131753 1.8281027 1.9043280 1.9169058 1.9584300 1.9690165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.23086 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140885 -6.5140476 -6.5140448 -6.5119869 -6.5119840 -6.5116790 -6.5116718 -6.5045781 -6.5045734 -6.5045647 -6.5044718 -5.7619229 -5.7619187 -3.3037070 -3.3036998 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163956 -1.5158442 -1.5102020 -1.5101533 -1.5089327 -1.5078167 -1.5054407 -1.5046350 -1.5034203 -1.5032426 -1.5026418 -1.5023066 -1.5019673 -1.5016821 -1.5013464 -1.5009907 -1.4995300 -1.4983639 -1.4975386 -1.4964362 -0.3104786 -0.1880594 -0.0635174 -0.0600204 0.1780075 0.2648346 0.2939373 0.3829680 0.4370557 0.4930285 0.4979650 0.4983201 0.5123345 0.5138115 0.5242625 0.5434561 0.5535610 0.5594773 0.7068139 0.7601063 0.7689274 0.8782477 0.8900735 0.9093686 1.0403618 1.0514616 1.1352633 1.1628144 1.1731589 1.2131045 1.2420327 1.3109248 1.3551872 1.3631201 1.3784310 1.3930307 1.4240069 1.4944648 1.4986123 1.5025478 1.5220178 1.5351217 1.5380567 1.6053739 1.6146287 1.6613122 1.6876943 1.6956658 1.6985793 1.8136165 1.8287938 1.9051517 1.9175123 1.9591180 1.9697116 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.22973 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140889 -6.5140487 -6.5140453 -6.5119927 -6.5119874 -6.5116791 -6.5116731 -6.5045787 -6.5045782 -6.5045669 -6.5044730 -5.7619229 -5.7619188 -3.3037070 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164069 -1.5158546 -1.5102517 -1.5101630 -1.5089538 -1.5078399 -1.5054454 -1.5046348 -1.5034741 -1.5033272 -1.5026716 -1.5023195 -1.5019697 -1.5017141 -1.5013777 -1.5010447 -1.4995552 -1.4983775 -1.4975442 -1.4964513 -0.3106061 -0.1877075 -0.0635736 -0.0601792 0.1779423 0.2646034 0.2943763 0.3826075 0.4371800 0.4927904 0.4979469 0.4982965 0.5123556 0.5138297 0.5242150 0.5434443 0.5535744 0.5594849 0.7067081 0.7605478 0.7687504 0.8787346 0.8903681 0.9096904 1.0402718 1.0514484 1.1351811 1.1619468 1.1732102 1.2135217 1.2421045 1.3108293 1.3552174 1.3628851 1.3786038 1.3927404 1.4240978 1.4948101 1.4984692 1.5021496 1.5212773 1.5353137 1.5374714 1.6051838 1.6141967 1.6608549 1.6871439 1.6954681 1.6984670 1.8140555 1.8294726 1.9059732 1.9181212 1.9598079 1.9703556 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22860 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140889 -6.5140487 -6.5140453 -6.5119927 -6.5119874 -6.5116791 -6.5116731 -6.5045789 -6.5045782 -6.5045669 -6.5044728 -5.7619229 -5.7619188 -3.3037070 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164077 -1.5158535 -1.5102519 -1.5101627 -1.5089554 -1.5078376 -1.5054473 -1.5046342 -1.5034739 -1.5033262 -1.5026735 -1.5023191 -1.5019709 -1.5017159 -1.5013763 -1.5010435 -1.4995569 -1.4983753 -1.4975461 -1.4964507 -0.3107327 -0.1873552 -0.0636294 -0.0603385 0.1778778 0.2643752 0.2948163 0.3822479 0.4373058 0.4925502 0.4979292 0.4982760 0.5123774 0.5138623 0.5241787 0.5434381 0.5535954 0.5594925 0.7066047 0.7609934 0.7685743 0.8792217 0.8906611 0.9100125 1.0401829 1.0514393 1.1350993 1.1610736 1.1732624 1.2139481 1.2421822 1.3107348 1.3552585 1.3626505 1.3787771 1.3924725 1.4242050 1.4951764 1.4983345 1.5017541 1.5205651 1.5355093 1.5369247 1.6050061 1.6137730 1.6603992 1.6865945 1.6952793 1.6983671 1.8145118 1.8301617 1.9067986 1.9187337 1.9604996 1.9710489 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22748 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140889 -6.5140487 -6.5140454 -6.5119928 -6.5119874 -6.5116791 -6.5116731 -6.5045790 -6.5045782 -6.5045669 -6.5044727 -5.7619230 -5.7619187 -3.3037071 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164085 -1.5158523 -1.5102521 -1.5101624 -1.5089570 -1.5078353 -1.5054493 -1.5046336 -1.5034737 -1.5033251 -1.5026753 -1.5023187 -1.5019721 -1.5017177 -1.5013749 -1.5010423 -1.4995586 -1.4983730 -1.4975479 -1.4964502 -0.3108588 -0.1870027 -0.0636850 -0.0604989 0.1778134 0.2641492 0.2952569 0.3818889 0.4374299 0.4923063 0.4979117 0.4982555 0.5123990 0.5138950 0.5241442 0.5434319 0.5536165 0.5594998 0.7065020 0.7614428 0.7683990 0.8797077 0.8909526 0.9103341 1.0400937 1.0514303 1.1350180 1.1601953 1.1733153 1.2143762 1.2422655 1.3106412 1.3552970 1.3624162 1.3789505 1.3922085 1.4243081 1.4955431 1.4982017 1.5013600 1.5198519 1.5357048 1.5363832 1.6048213 1.6133513 1.6599448 1.6860456 1.6950842 1.6982708 1.8149755 1.8308497 1.9076248 1.9193492 1.9611931 1.9717413 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22635 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140888 -6.5140487 -6.5140454 -6.5119928 -6.5119874 -6.5116791 -6.5116731 -6.5045792 -6.5045783 -6.5045669 -6.5044726 -5.7619230 -5.7619187 -3.3037071 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164093 -1.5158512 -1.5102523 -1.5101622 -1.5089586 -1.5078330 -1.5054512 -1.5046330 -1.5034735 -1.5033240 -1.5026771 -1.5023184 -1.5019733 -1.5017194 -1.5013735 -1.5010412 -1.4995603 -1.4983707 -1.4975498 -1.4964496 -0.3109843 -0.1866501 -0.0637404 -0.0606603 0.1777491 0.2639253 0.2956981 0.3815303 0.4375525 0.4920588 0.4978942 0.4982351 0.5124206 0.5139275 0.5241113 0.5434258 0.5536374 0.5595070 0.7064000 0.7618961 0.7682244 0.8801929 0.8912424 0.9106552 1.0400042 1.0514212 1.1349372 1.1593120 1.1733687 1.2148060 1.2423541 1.3105485 1.3553326 1.3621823 1.3791242 1.3919484 1.4244073 1.4959100 1.4980707 1.5009673 1.5191378 1.5358470 1.5359002 1.6046296 1.6129317 1.6594918 1.6854972 1.6948831 1.6981781 1.8154465 1.8315367 1.9084519 1.9199678 1.9618883 1.9724329 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22523 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140888 -6.5140487 -6.5140454 -6.5119928 -6.5119874 -6.5116791 -6.5116731 -6.5045793 -6.5045783 -6.5045669 -6.5044724 -5.7619230 -5.7619187 -3.3037071 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164101 -1.5158500 -1.5102525 -1.5101619 -1.5089602 -1.5078307 -1.5054531 -1.5046324 -1.5034733 -1.5033230 -1.5026790 -1.5023180 -1.5019744 -1.5017212 -1.5013722 -1.5010400 -1.4995620 -1.4983685 -1.4975516 -1.4964490 -0.3111091 -0.1862974 -0.0637957 -0.0608228 0.1776848 0.2637037 0.2961399 0.3811722 0.4376735 0.4918076 0.4978769 0.4982149 0.5124421 0.5139599 0.5240800 0.5434197 0.5536584 0.5595139 0.7062987 0.7623533 0.7680506 0.8806770 0.8915306 0.9109759 1.0399144 1.0514122 1.1348568 1.1584244 1.1734224 1.2152376 1.2424478 1.3104567 1.3553652 1.3619488 1.3792980 1.3916925 1.4245023 1.4962773 1.4979415 1.5005761 1.5184229 1.5353161 1.5360954 1.6044310 1.6125140 1.6590402 1.6849494 1.6946758 1.6980890 1.8159246 1.8322225 1.9092798 1.9205893 1.9625852 1.9731236 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) : 0.1 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 15 702 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22410 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140888 -6.5140487 -6.5140454 -6.5119928 -6.5119874 -6.5116791 -6.5116731 -6.5045795 -6.5045783 -6.5045669 -6.5044723 -5.7619230 -5.7619187 -3.3037071 -3.3037007 -3.2772286 -3.2772253 -3.2565228 -3.2565199 -1.5164109 -1.5158489 -1.5102527 -1.5101616 -1.5089617 -1.5078284 -1.5054550 -1.5046318 -1.5034732 -1.5033219 -1.5026808 -1.5023176 -1.5019756 -1.5017230 -1.5013708 -1.5010389 -1.4995637 -1.4983662 -1.4975534 -1.4964485 -0.3112333 -0.1859446 -0.0638507 -0.0609863 0.1776207 0.2634842 0.2965823 0.3808147 0.4377928 0.4915529 0.4978596 0.4981947 0.5124635 0.5139922 0.5240504 0.5434136 0.5536792 0.5595207 0.7061980 0.7628143 0.7678775 0.8811600 0.8918172 0.9112961 1.0398243 1.0514031 1.1347768 1.1575325 1.1734763 1.2156708 1.2425466 1.3103659 1.3553949 1.3617156 1.3794719 1.3914408 1.4245930 1.4966449 1.4978142 1.5001865 1.5177070 1.5347906 1.5362903 1.6042257 1.6120983 1.6585900 1.6844022 1.6944627 1.6980033 1.8164099 1.8329073 1.9101085 1.9212139 1.9632837 1.9738135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22297 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140978 -6.5140487 -6.5140457 -6.5119929 -6.5119874 -6.5116792 -6.5116736 -6.5045796 -6.5045790 -6.5045669 -6.5044729 -5.7619231 -5.7619187 -3.3037085 -3.3037007 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164117 -1.5159396 -1.5102593 -1.5101614 -1.5089634 -1.5078261 -1.5054569 -1.5046465 -1.5034730 -1.5033437 -1.5026890 -1.5023172 -1.5020254 -1.5017429 -1.5013694 -1.5010377 -1.4995682 -1.4983640 -1.4975560 -1.4964480 -0.3113571 -0.1855915 -0.0639056 -0.0611508 0.1775567 0.2632670 0.2970249 0.3804576 0.4379094 0.4912917 0.4978241 0.4981745 0.5124849 0.5140244 0.5240216 0.5434075 0.5537001 0.5595160 0.7060981 0.7632784 0.7677052 0.8816363 0.8921021 0.9116158 1.0397336 1.0513941 1.1346973 1.1566365 1.1735295 1.2161058 1.2426353 1.3102760 1.3554213 1.3614823 1.3796460 1.3911912 1.4246581 1.4970128 1.4976887 1.4997932 1.5169904 1.5342515 1.5364850 1.6040138 1.6116817 1.6581372 1.6838150 1.6942438 1.6979209 1.8169021 1.8335909 1.9109374 1.9218416 1.9639838 1.9745024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22185 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140977 -6.5140487 -6.5140457 -6.5119929 -6.5119874 -6.5116792 -6.5116736 -6.5045798 -6.5045791 -6.5045669 -6.5044727 -5.7619231 -5.7619187 -3.3037085 -3.3037006 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164125 -1.5159386 -1.5102596 -1.5101611 -1.5089650 -1.5078239 -1.5054588 -1.5046459 -1.5034728 -1.5033426 -1.5026909 -1.5023168 -1.5020264 -1.5017447 -1.5013681 -1.5010366 -1.4995698 -1.4983617 -1.4975578 -1.4964474 -0.3114801 -0.1852384 -0.0639603 -0.0613163 0.1774928 0.2630520 0.2974684 0.3801012 0.4380255 0.4910301 0.4978070 0.4981545 0.5125061 0.5140566 0.5239951 0.5434014 0.5537209 0.5595223 0.7059989 0.7637469 0.7675337 0.8821172 0.8923854 0.9119350 1.0396429 1.0513850 1.1346183 1.1557371 1.1735836 1.2165424 1.2427435 1.3101871 1.3554445 1.3612500 1.3798202 1.3909484 1.4247401 1.4973809 1.4975649 1.4994069 1.5162730 1.5337365 1.5366794 1.6037955 1.6112701 1.6576899 1.6832692 1.6940192 1.6978418 1.8174011 1.8342735 1.9117677 1.9224722 1.9646854 1.9751904 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.22072 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140977 -6.5140487 -6.5140457 -6.5119929 -6.5119874 -6.5116792 -6.5116736 -6.5045799 -6.5045791 -6.5045669 -6.5044726 -5.7619231 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164133 -1.5159376 -1.5102598 -1.5101608 -1.5089665 -1.5078216 -1.5054607 -1.5046453 -1.5034726 -1.5033415 -1.5026927 -1.5023164 -1.5020274 -1.5017465 -1.5013667 -1.5010354 -1.4995715 -1.4983595 -1.4975596 -1.4964469 -0.3116025 -0.1848851 -0.0640147 -0.0614829 0.1774290 0.2628392 0.2979126 0.3797452 0.4381400 0.4907651 0.4977899 0.4981345 0.5125273 0.5140886 0.5239702 0.5433954 0.5537417 0.5595284 0.7059003 0.7642192 0.7673630 0.8825971 0.8926671 0.9122537 1.0395519 1.0513760 1.1345396 1.1548343 1.1736376 1.2169806 1.2428562 1.3100991 1.3554643 1.3610180 1.3799946 1.3907102 1.4248176 1.4974430 1.4977494 1.4990225 1.5155548 1.5332268 1.5368735 1.6035708 1.6108605 1.6572440 1.6827241 1.6937890 1.6977660 1.8179068 1.8349550 1.9125988 1.9231058 1.9653884 1.9758775 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21959 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140977 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116792 -6.5116736 -6.5045801 -6.5045791 -6.5045668 -6.5044724 -5.7619231 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164141 -1.5159366 -1.5102601 -1.5101605 -1.5089681 -1.5078194 -1.5054626 -1.5046447 -1.5034724 -1.5033405 -1.5026946 -1.5023160 -1.5020284 -1.5017483 -1.5013653 -1.5010343 -1.4995731 -1.4983573 -1.4975614 -1.4964464 -0.3117243 -0.1845317 -0.0640689 -0.0616504 0.1773652 0.2626285 0.2983573 0.3793899 0.4382528 0.4904968 0.4977730 0.4981147 0.5125483 0.5141205 0.5239468 0.5433894 0.5537624 0.5595344 0.7058025 0.7646952 0.7671930 0.8830758 0.8929472 0.9125719 1.0394606 1.0513670 1.1344615 1.1539282 1.1736916 1.2174205 1.2429733 1.3100121 1.3554807 1.3607866 1.3801691 1.3904767 1.4248905 1.4973229 1.4981182 1.4986401 1.5148359 1.5327224 1.5370672 1.6033399 1.6104530 1.6567995 1.6821795 1.6935534 1.6976932 1.8184192 1.8356353 1.9134307 1.9237424 1.9660929 1.9765636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21847 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140977 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116792 -6.5116736 -6.5045802 -6.5045792 -6.5045668 -6.5044723 -5.7619231 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164149 -1.5159356 -1.5102603 -1.5101603 -1.5089696 -1.5078171 -1.5054645 -1.5046442 -1.5034722 -1.5033394 -1.5026964 -1.5023156 -1.5020294 -1.5017500 -1.5013640 -1.5010332 -1.4995747 -1.4983550 -1.4975632 -1.4964458 -0.3118455 -0.1841782 -0.0641229 -0.0618190 0.1773015 0.2624201 0.2988026 0.3790351 0.4383640 0.4902253 0.4977561 0.4980949 0.5125693 0.5141524 0.5239248 0.5433834 0.5537831 0.5595402 0.7057053 0.7651749 0.7670238 0.8835533 0.8932257 0.9128895 1.0393690 1.0513580 1.1343837 1.1530192 1.1737456 1.2178620 1.2430945 1.3099261 1.3554934 1.3605555 1.3803437 1.3902480 1.4249587 1.4972045 1.4982596 1.4984872 1.5141162 1.5322234 1.5372606 1.6031029 1.6100475 1.6563565 1.6816356 1.6933125 1.6976235 1.8189380 1.8363146 1.9142633 1.9243820 1.9667987 1.9772488 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21734 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140977 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116792 -6.5116736 -6.5045804 -6.5045792 -6.5045668 -6.5044722 -5.7619232 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565230 -3.2565199 -1.5164156 -1.5159346 -1.5102606 -1.5101600 -1.5089711 -1.5078149 -1.5054664 -1.5046436 -1.5034721 -1.5033383 -1.5026983 -1.5023152 -1.5020303 -1.5017518 -1.5013626 -1.5010320 -1.4995764 -1.4983528 -1.4975650 -1.4964453 -0.3119660 -0.1838245 -0.0641767 -0.0619887 0.1772379 0.2622139 0.2992485 0.3786808 0.4384735 0.4899506 0.4977393 0.4980752 0.5125902 0.5141841 0.5239043 0.5433775 0.5538037 0.5595458 0.7056088 0.7656582 0.7668553 0.8840296 0.8935025 0.9132067 1.0392771 1.0513490 1.1343064 1.1521073 1.1737993 1.2183052 1.2432199 1.3098411 1.3555025 1.3603249 1.3805185 1.3900243 1.4250221 1.4970879 1.4978813 1.4988566 1.5133959 1.5317297 1.5374536 1.6028601 1.6096441 1.6559149 1.6810923 1.6930663 1.6975568 1.8194633 1.8369928 1.9150967 1.9250246 1.9675058 1.9779329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21622 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140977 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116792 -6.5116736 -6.5045805 -6.5045792 -6.5045668 -6.5044720 -5.7619232 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164164 -1.5159336 -1.5102608 -1.5101597 -1.5089727 -1.5078126 -1.5054683 -1.5046430 -1.5034719 -1.5033372 -1.5027002 -1.5023148 -1.5020313 -1.5017536 -1.5013613 -1.5010309 -1.4995780 -1.4983506 -1.4975668 -1.4964448 -0.3120860 -0.1834708 -0.0642304 -0.0621593 0.1771744 0.2620100 0.2996949 0.3783272 0.4385814 0.4896729 0.4977226 0.4980556 0.5126110 0.5142158 0.5238851 0.5433716 0.5538243 0.5595512 0.7055129 0.7661452 0.7666877 0.8845048 0.8937777 0.9135233 1.0391849 1.0513400 1.1342296 1.1511929 1.1738529 1.2187499 1.2433491 1.3097571 1.3555077 1.3600947 1.3806933 1.3898057 1.4250806 1.4969731 1.4975051 1.4992261 1.5126749 1.5312414 1.5376462 1.6026114 1.6092427 1.6554748 1.6805497 1.6928150 1.6974929 1.8199948 1.8376700 1.9159309 1.9256701 1.9682142 1.9786161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21509 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140976 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116793 -6.5116736 -6.5045806 -6.5045793 -6.5045668 -6.5044719 -5.7619232 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164172 -1.5159326 -1.5102610 -1.5101594 -1.5089742 -1.5078104 -1.5054702 -1.5046424 -1.5034717 -1.5033361 -1.5027020 -1.5023144 -1.5020323 -1.5017553 -1.5013600 -1.5010298 -1.4995796 -1.4983484 -1.4975685 -1.4964443 -0.3122053 -0.1831169 -0.0642838 -0.0623309 0.1771109 0.2618082 0.3001419 0.3779742 0.4386876 0.4893920 0.4977060 0.4980361 0.5126317 0.5142473 0.5238673 0.5433657 0.5538448 0.5595565 0.7054178 0.7665208 0.7666358 0.8849787 0.8940512 0.9138394 1.0390925 1.0513310 1.1341532 1.1502759 1.1739063 1.2191962 1.2434822 1.3096741 1.3555090 1.3598650 1.3808682 1.3895923 1.4251341 1.4968600 1.4971313 1.4995960 1.5119532 1.5307584 1.5378384 1.6023570 1.6088433 1.6550361 1.6800078 1.6925588 1.6974318 1.8205325 1.8383460 1.9167659 1.9263185 1.9689238 1.9792982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21396 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140976 -6.5140487 -6.5140457 -6.5119930 -6.5119874 -6.5116793 -6.5116736 -6.5045808 -6.5045793 -6.5045668 -6.5044717 -5.7619232 -5.7619187 -3.3037086 -3.3037006 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164179 -1.5159316 -1.5102613 -1.5101592 -1.5089757 -1.5078082 -1.5054720 -1.5046419 -1.5034715 -1.5033350 -1.5027039 -1.5023139 -1.5020332 -1.5017571 -1.5013586 -1.5010287 -1.4995812 -1.4983462 -1.4975703 -1.4964438 -0.3123241 -0.1827629 -0.0643370 -0.0625036 0.1770475 0.2616087 0.3005895 0.3776217 0.4387922 0.4891082 0.4976895 0.4980166 0.5126524 0.5142787 0.5238509 0.5433598 0.5538653 0.5595616 0.7053233 0.7663547 0.7671299 0.8854513 0.8943232 0.9141549 1.0389998 1.0513220 1.1340772 1.1493566 1.1739595 1.2196440 1.2436190 1.3095922 1.3555064 1.3596358 1.3810432 1.3893841 1.4251826 1.4967487 1.4967598 1.4999661 1.5112309 1.5302808 1.5380302 1.6020972 1.6084460 1.6545989 1.6794665 1.6922976 1.6973734 1.8210763 1.8390210 1.9176015 1.9269697 1.9696346 1.9799793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21284 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140976 -6.5140487 -6.5140457 -6.5119931 -6.5119874 -6.5116793 -6.5116736 -6.5045809 -6.5045793 -6.5045668 -6.5044716 -5.7619232 -5.7619187 -3.3037087 -3.3037006 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164187 -1.5159307 -1.5102615 -1.5101589 -1.5089772 -1.5078059 -1.5054739 -1.5046413 -1.5034713 -1.5033339 -1.5027057 -1.5023135 -1.5020342 -1.5017588 -1.5013573 -1.5010276 -1.4995827 -1.4983440 -1.4975720 -1.4964433 -0.3124422 -0.1824088 -0.0643900 -0.0626773 0.1769841 0.2614113 0.3010377 0.3772699 0.4388950 0.4888214 0.4976730 0.4979973 0.5126729 0.5143101 0.5238357 0.5433539 0.5538857 0.5595666 0.7052295 0.7661894 0.7676276 0.8859226 0.8945935 0.9144699 1.0389068 1.0513130 1.1340017 1.1484352 1.1740125 1.2200934 1.2437593 1.3095113 1.3554995 1.3594070 1.3812183 1.3891814 1.4252259 1.4963907 1.4966390 1.5003365 1.5105079 1.5298084 1.5382216 1.6018319 1.6080508 1.6541632 1.6789259 1.6920317 1.6973177 1.8216260 1.8396950 1.9184380 1.9276238 1.9703465 1.9806593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21171 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140976 -6.5140487 -6.5140458 -6.5119931 -6.5119874 -6.5116793 -6.5116736 -6.5045811 -6.5045794 -6.5045667 -6.5044715 -5.7619232 -5.7619187 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164194 -1.5159297 -1.5102617 -1.5101586 -1.5089787 -1.5078037 -1.5054757 -1.5046407 -1.5034712 -1.5033328 -1.5027076 -1.5023131 -1.5020351 -1.5017606 -1.5013560 -1.5010265 -1.4995843 -1.4983418 -1.4975738 -1.4964428 -0.3125597 -0.1820545 -0.0644428 -0.0628520 0.1769208 0.2612162 0.3014864 0.3769187 0.4389962 0.4885318 0.4976567 0.4979780 0.5126934 0.5143413 0.5238218 0.5433481 0.5539061 0.5595714 0.7051363 0.7660248 0.7681288 0.8863926 0.8948621 0.9147844 1.0388135 1.0513041 1.1339266 1.1475118 1.1740652 1.2205444 1.2439031 1.3094315 1.3554885 1.3591788 1.3813935 1.3889841 1.4252641 1.4960241 1.4965311 1.5007072 1.5097843 1.5293415 1.5384125 1.6015614 1.6076577 1.6537289 1.6783861 1.6917610 1.6972645 1.8221816 1.8403679 1.9192751 1.9282807 1.9710594 1.9813382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.21059 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140976 -6.5140487 -6.5140458 -6.5119931 -6.5119873 -6.5116793 -6.5116736 -6.5045812 -6.5045794 -6.5045667 -6.5044713 -5.7619232 -5.7619187 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164202 -1.5159287 -1.5102620 -1.5101583 -1.5089802 -1.5078015 -1.5054776 -1.5046402 -1.5034710 -1.5033317 -1.5027095 -1.5023127 -1.5020360 -1.5017623 -1.5013547 -1.5010254 -1.4995859 -1.4983397 -1.4975755 -1.4964423 -0.3126766 -0.1817002 -0.0644953 -0.0630277 0.1768576 0.2610233 0.3019357 0.3765681 0.4390957 0.4882394 0.4976404 0.4979588 0.5127138 0.5143724 0.5238091 0.5433423 0.5539264 0.5595761 0.7050438 0.7658611 0.7686335 0.8868613 0.8951292 0.9150982 1.0387199 1.0512952 1.1338520 1.1465866 1.1741176 1.2209968 1.2440502 1.3093527 1.3554732 1.3589510 1.3815687 1.3887925 1.4252969 1.4956602 1.4964249 1.5010780 1.5090600 1.5288799 1.5386030 1.6012857 1.6072666 1.6532962 1.6778469 1.6914859 1.6972138 1.8227430 1.8410398 1.9201130 1.9289403 1.9717734 1.9820160 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20946 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140976 -6.5140487 -6.5140458 -6.5119931 -6.5119873 -6.5116793 -6.5116736 -6.5045813 -6.5045794 -6.5045667 -6.5044712 -5.7619232 -5.7619186 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164209 -1.5159277 -1.5102622 -1.5101581 -1.5089817 -1.5077993 -1.5054794 -1.5046396 -1.5034708 -1.5033306 -1.5027113 -1.5023123 -1.5020369 -1.5017640 -1.5013534 -1.5010243 -1.4995875 -1.4983375 -1.4975772 -1.4964418 -0.3127929 -0.1813458 -0.0645477 -0.0632044 0.1767944 0.2608327 0.3023855 0.3762182 0.4391934 0.4879443 0.4976242 0.4979397 0.5127340 0.5144035 0.5237977 0.5433365 0.5539467 0.5595806 0.7049520 0.7656981 0.7691417 0.8873286 0.8953946 0.9154115 1.0386261 1.0512862 1.1337778 1.1456596 1.1741698 1.2214507 1.2442006 1.3092751 1.3554534 1.3587237 1.3817440 1.3886066 1.4253243 1.4952989 1.4963204 1.5014492 1.5083352 1.5284237 1.5387931 1.6010051 1.6068776 1.6528649 1.6773085 1.6912062 1.6971654 1.8233100 1.8417108 1.9209516 1.9296027 1.9724884 1.9826927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20833 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140975 -6.5140487 -6.5140458 -6.5119931 -6.5119873 -6.5116793 -6.5116736 -6.5045815 -6.5045795 -6.5045667 -6.5044711 -5.7619232 -5.7619186 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164217 -1.5159268 -1.5102624 -1.5101578 -1.5089831 -1.5077971 -1.5054813 -1.5046391 -1.5034706 -1.5033294 -1.5027132 -1.5023119 -1.5020378 -1.5017657 -1.5013521 -1.5010232 -1.4995890 -1.4983353 -1.4975790 -1.4964413 -0.3129085 -0.1809913 -0.0645998 -0.0633821 0.1767312 0.2606442 0.3028359 0.3758690 0.4392895 0.4876466 0.4976081 0.4979207 0.5127542 0.5144344 0.5237874 0.5433307 0.5539669 0.5595849 0.7048608 0.7655359 0.7696533 0.8877945 0.8956584 0.9157243 1.0385320 1.0512773 1.1337040 1.1447310 1.1742216 1.2219061 1.2443541 1.3091985 1.3554291 1.3584970 1.3819193 1.3884265 1.4253463 1.4949404 1.4962176 1.5018205 1.5076097 1.5279728 1.5389827 1.6007196 1.6064907 1.6524352 1.6767708 1.6909222 1.6971193 1.8238825 1.8423807 1.9217909 1.9302677 1.9732042 1.9833682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20721 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140975 -6.5140487 -6.5140458 -6.5119931 -6.5119873 -6.5116793 -6.5116736 -6.5045816 -6.5045795 -6.5045667 -6.5044709 -5.7619232 -5.7619186 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164224 -1.5159258 -1.5102627 -1.5101575 -1.5089846 -1.5077949 -1.5054831 -1.5046385 -1.5034704 -1.5033283 -1.5027150 -1.5023115 -1.5020387 -1.5017674 -1.5013508 -1.5010221 -1.4995906 -1.4983332 -1.4975807 -1.4964408 -0.3130236 -0.1806367 -0.0646518 -0.0635609 0.1766681 0.2604580 0.3032868 0.3755204 0.4393837 0.4873462 0.4975921 0.4979018 0.5127743 0.5144652 0.5237782 0.5433250 0.5539871 0.5595892 0.7047703 0.7653745 0.7701683 0.8882590 0.8959206 0.9160364 1.0384376 1.0512684 1.1336307 1.1438009 1.1742732 1.2223629 1.2445106 1.3091231 1.3554003 1.3582708 1.3820946 1.3882522 1.4253628 1.4945847 1.4961164 1.5021921 1.5068837 1.5275272 1.5391718 1.6004294 1.6061058 1.6520069 1.6762339 1.6906340 1.6970754 1.8244605 1.8430496 1.9226309 1.9309353 1.9739210 1.9840426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20608 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140975 -6.5140487 -6.5140458 -6.5119931 -6.5119873 -6.5116794 -6.5116736 -6.5045818 -6.5045795 -6.5045667 -6.5044708 -5.7619232 -5.7619186 -3.3037087 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164231 -1.5159248 -1.5102629 -1.5101572 -1.5089861 -1.5077928 -1.5054849 -1.5046379 -1.5034703 -1.5033272 -1.5027169 -1.5023111 -1.5020396 -1.5017691 -1.5013495 -1.5010210 -1.4995921 -1.4983310 -1.4975824 -1.4964404 -0.3131380 -0.1802819 -0.0647035 -0.0637406 0.1766050 0.2602740 0.3037383 0.3751724 0.4394763 0.4870433 0.4975762 0.4978829 0.5127944 0.5144959 0.5237701 0.5433193 0.5540072 0.5595932 0.7046804 0.7652139 0.7706867 0.8887220 0.8961811 0.9163479 1.0383430 1.0512595 1.1335578 1.1428695 1.1743245 1.2228212 1.2446701 1.3090487 1.3553667 1.3580451 1.3822700 1.3880840 1.4253737 1.4942320 1.4960169 1.5025639 1.5061570 1.5270871 1.5393605 1.6001345 1.6057231 1.6515802 1.6756977 1.6903416 1.6970337 1.8250439 1.8437176 1.9234716 1.9316056 1.9746386 1.9847157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20495 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140975 -6.5140487 -6.5140458 -6.5119932 -6.5119873 -6.5116794 -6.5116736 -6.5045819 -6.5045795 -6.5045666 -6.5044707 -5.7619232 -5.7619186 -3.3037088 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164238 -1.5159239 -1.5102631 -1.5101570 -1.5089875 -1.5077906 -1.5054868 -1.5046374 -1.5034701 -1.5033260 -1.5027187 -1.5023107 -1.5020405 -1.5017708 -1.5013482 -1.5010199 -1.4995936 -1.4983288 -1.4975841 -1.4964399 -0.3132519 -0.1799272 -0.0647550 -0.0639213 0.1765420 0.2600921 0.3041903 0.3748252 0.4395671 0.4867380 0.4975603 0.4978642 0.5128143 0.5145265 0.5237631 0.5433136 0.5540273 0.5595972 0.7045912 0.7650540 0.7712084 0.8891835 0.8964400 0.9166589 1.0382481 1.0512507 1.1334853 1.1419369 1.1743754 1.2232809 1.2448325 1.3089756 1.3553285 1.3578199 1.3824454 1.3879218 1.4253790 1.4938821 1.4959191 1.5029359 1.5054298 1.5266523 1.5395487 1.5998353 1.6053424 1.6511550 1.6751623 1.6900452 1.6969939 1.8256325 1.8443847 1.9243130 1.9322783 1.9753570 1.9853877 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20383 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140975 -6.5140486 -6.5140458 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045820 -6.5045796 -6.5045666 -6.5044705 -5.7619232 -5.7619186 -3.3037088 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164246 -1.5159229 -1.5102633 -1.5101567 -1.5089890 -1.5077884 -1.5054886 -1.5046368 -1.5034699 -1.5033249 -1.5027206 -1.5023103 -1.5020414 -1.5017725 -1.5013469 -1.5010188 -1.4995951 -1.4983267 -1.4975857 -1.4964394 -0.3133651 -0.1795723 -0.0648063 -0.0641031 0.1764790 0.2599126 0.3046429 0.3744786 0.4396561 0.4864302 0.4975446 0.4978455 0.5128341 0.5145570 0.5237572 0.5433080 0.5540473 0.5596010 0.7045027 0.7648950 0.7717334 0.8896434 0.8966973 0.9169692 1.0381530 1.0512418 1.1334133 1.1410032 1.1744260 1.2237419 1.2449976 1.3089035 1.3552854 1.3575953 1.3826208 1.3877658 1.4253785 1.4935353 1.4958229 1.5033082 1.5047020 1.5262229 1.5397363 1.5995317 1.6049639 1.6507313 1.6746277 1.6897448 1.6969562 1.8262263 1.8450508 1.9251551 1.9329535 1.9760761 1.9860584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20270 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140975 -6.5140486 -6.5140458 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045822 -6.5045796 -6.5045666 -6.5044704 -5.7619232 -5.7619186 -3.3037088 -3.3037005 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164253 -1.5159219 -1.5102635 -1.5101564 -1.5089904 -1.5077863 -1.5054904 -1.5046363 -1.5034697 -1.5033237 -1.5027225 -1.5023099 -1.5020423 -1.5017742 -1.5013456 -1.5010177 -1.4995967 -1.4983246 -1.4975874 -1.4964390 -0.3134777 -0.1792173 -0.0648573 -0.0642858 0.1764160 0.2597352 0.3050960 0.3741328 0.4397433 0.4861202 0.4975289 0.4978269 0.5128539 0.5145874 0.5237522 0.5433023 0.5540672 0.5596047 0.7044148 0.7647367 0.7722617 0.8901019 0.8969529 0.9172789 1.0380576 1.0512330 1.1333418 1.1400684 1.1744762 1.2242044 1.2451654 1.3088327 1.3552374 1.3573713 1.3827961 1.3876159 1.4253723 1.4931917 1.4957283 1.5036806 1.5039737 1.5257988 1.5399236 1.5992239 1.6045874 1.6503092 1.6740939 1.6894406 1.6969203 1.8268251 1.8457160 1.9259979 1.9336311 1.9767959 1.9867279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20158 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140974 -6.5140486 -6.5140458 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045823 -6.5045796 -6.5045666 -6.5044703 -5.7619232 -5.7619186 -3.3037088 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164260 -1.5159210 -1.5102637 -1.5101562 -1.5089918 -1.5077841 -1.5054922 -1.5046357 -1.5034695 -1.5033225 -1.5027243 -1.5023094 -1.5020431 -1.5017759 -1.5013443 -1.5010167 -1.4995982 -1.4983224 -1.4975891 -1.4964385 -0.3135897 -0.1788623 -0.0649082 -0.0644695 0.1763530 0.2595600 0.3055497 0.3737876 0.4398287 0.4858079 0.4975133 0.4978085 0.5128735 0.5146176 0.5237483 0.5432967 0.5540871 0.5596083 0.7043275 0.7645793 0.7727933 0.8905587 0.8972069 0.9175880 1.0379620 1.0512242 1.1332706 1.1391328 1.1745261 1.2246681 1.2453358 1.3087630 1.3551844 1.3571478 1.3829715 1.3874723 1.4253602 1.4928511 1.4956353 1.5032448 1.5040532 1.5253802 1.5401103 1.5989121 1.6042130 1.6498886 1.6735609 1.6891326 1.6968862 1.8274289 1.8463804 1.9268414 1.9343110 1.9775164 1.9873961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20045 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140974 -6.5140486 -6.5140458 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045824 -6.5045797 -6.5045666 -6.5044701 -5.7619233 -5.7619186 -3.3037088 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164267 -1.5159200 -1.5102639 -1.5101559 -1.5089933 -1.5077819 -1.5054940 -1.5046352 -1.5034694 -1.5033214 -1.5027262 -1.5023090 -1.5020440 -1.5017776 -1.5013431 -1.5010156 -1.4995997 -1.4983203 -1.4975907 -1.4964381 -0.3137010 -0.1785072 -0.0649588 -0.0646542 0.1762901 0.2593870 0.3060039 0.3734432 0.4399123 0.4854934 0.4974978 0.4977901 0.5128931 0.5146478 0.5237453 0.5432911 0.5541069 0.5596117 0.7042409 0.7644226 0.7733282 0.8910140 0.8974593 0.9178965 1.0378661 1.0512154 1.1332000 1.1381964 1.1745757 1.2251332 1.2455088 1.3086946 1.3551265 1.3569249 1.3831469 1.3873350 1.4253423 1.4925137 1.4955440 1.5025153 1.5044261 1.5249670 1.5402965 1.5985963 1.6038408 1.6494695 1.6730287 1.6888210 1.6968538 1.8280376 1.8470439 1.9276855 1.9349932 1.9782376 1.9880630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19932 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140974 -6.5140486 -6.5140459 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045826 -6.5045797 -6.5045666 -6.5044700 -5.7619233 -5.7619186 -3.3037088 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164274 -1.5159191 -1.5102641 -1.5101556 -1.5089947 -1.5077798 -1.5054958 -1.5046347 -1.5034692 -1.5033202 -1.5027280 -1.5023086 -1.5020448 -1.5017793 -1.5013418 -1.5010145 -1.4996012 -1.4983182 -1.4975924 -1.4964376 -0.3138118 -0.1781520 -0.0650092 -0.0648399 0.1762272 0.2592163 0.3064587 0.3730995 0.4399940 0.4851768 0.4974824 0.4977718 0.5129125 0.5146778 0.5237432 0.5432856 0.5541267 0.5596150 0.7041549 0.7642667 0.7738662 0.8914676 0.8977101 0.9182043 1.0377700 1.0512066 1.1331297 1.1372593 1.1746249 1.2255996 1.2456842 1.3086274 1.3550635 1.3567026 1.3833222 1.3872041 1.4253184 1.4921796 1.4954543 1.5017854 1.5047991 1.5245591 1.5404822 1.5982767 1.6034707 1.6490520 1.6724974 1.6885058 1.6968231 1.8286511 1.8477065 1.9285303 1.9356776 1.9789592 1.9887286 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19820 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140974 -6.5140486 -6.5140459 -6.5119932 -6.5119873 -6.5116794 -6.5116735 -6.5045827 -6.5045797 -6.5045665 -6.5044699 -5.7619233 -5.7619186 -3.3037088 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164281 -1.5159181 -1.5102643 -1.5101553 -1.5089961 -1.5077777 -1.5054975 -1.5046341 -1.5034690 -1.5033190 -1.5027299 -1.5023082 -1.5020457 -1.5017809 -1.5013405 -1.5010135 -1.4996026 -1.4983161 -1.4975940 -1.4964372 -0.3139219 -0.1777967 -0.0650594 -0.0650266 0.1761643 0.2590477 0.3069139 0.3727566 0.4400739 0.4848582 0.4974670 0.4977535 0.5129319 0.5147078 0.5237420 0.5432801 0.5541464 0.5596182 0.7040695 0.7641117 0.7744074 0.8919195 0.8979592 0.9185115 1.0376736 1.0511978 1.1330599 1.1363215 1.1746737 1.2260673 1.2458619 1.3085614 1.3549953 1.3564809 1.3834974 1.3870796 1.4252886 1.4918488 1.4953661 1.5010549 1.5051722 1.5241567 1.5406673 1.5979535 1.6031027 1.6486361 1.6719669 1.6881871 1.6967939 1.8292692 1.8483684 1.9293757 1.9363641 1.9796815 1.9893928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19707 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140974 -6.5140486 -6.5140459 -6.5119933 -6.5119873 -6.5116794 -6.5116735 -6.5045829 -6.5045798 -6.5045665 -6.5044698 -5.7619233 -5.7619186 -3.3037088 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164288 -1.5159172 -1.5102645 -1.5101551 -1.5089975 -1.5077755 -1.5054993 -1.5046336 -1.5034688 -1.5033178 -1.5027317 -1.5023078 -1.5020465 -1.5017826 -1.5013393 -1.5010124 -1.4996041 -1.4983140 -1.4975956 -1.4964367 -0.3140315 -0.1774414 -0.0652143 -0.0651094 0.1761014 0.2588814 0.3073697 0.3724144 0.4401519 0.4845375 0.4974518 0.4977354 0.5129512 0.5147376 0.5237417 0.5432746 0.5541661 0.5596213 0.7039848 0.7639574 0.7749518 0.8923698 0.8982068 0.9188180 1.0375770 1.0511891 1.1329905 1.1353833 1.1747221 1.2265362 1.2460420 1.3084966 1.3549221 1.3562598 1.3836727 1.3869616 1.4252527 1.4915214 1.4952795 1.5003239 1.5055456 1.5237597 1.5408520 1.5976267 1.6027368 1.6482218 1.6714373 1.6878651 1.6967662 1.8298920 1.8490294 1.9302218 1.9370527 1.9804042 1.9900557 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19595 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119873 -6.5116795 -6.5116735 -6.5045830 -6.5045798 -6.5045665 -6.5044696 -5.7619233 -5.7619186 -3.3037089 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164295 -1.5159162 -1.5102647 -1.5101548 -1.5089989 -1.5077734 -1.5055011 -1.5046330 -1.5034687 -1.5033166 -1.5027336 -1.5023074 -1.5020473 -1.5017842 -1.5013380 -1.5010114 -1.4996056 -1.4983119 -1.4975972 -1.4964363 -0.3141404 -0.1770860 -0.0654030 -0.0651591 0.1760386 0.2587172 0.3078261 0.3720730 0.4402280 0.4842150 0.4974366 0.4977174 0.5129704 0.5147673 0.5237422 0.5432691 0.5541857 0.5596243 0.7039007 0.7638039 0.7754992 0.8928183 0.8984527 0.9191238 1.0374802 1.0511804 1.1329215 1.1344447 1.1747702 1.2270064 1.2462243 1.3084332 1.3548437 1.3560393 1.3838478 1.3868500 1.4252108 1.4911973 1.4951945 1.4995923 1.5059191 1.5233682 1.5410361 1.5972965 1.6023730 1.6478090 1.6709085 1.6875398 1.6967399 1.8305193 1.8496897 1.9310685 1.9377432 1.9811273 1.9907171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19482 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119873 -6.5116795 -6.5116735 -6.5045831 -6.5045798 -6.5045665 -6.5044695 -5.7619233 -5.7619186 -3.3037089 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164302 -1.5159153 -1.5102649 -1.5101545 -1.5090003 -1.5077713 -1.5055028 -1.5046325 -1.5034685 -1.5033154 -1.5027355 -1.5023069 -1.5020481 -1.5017859 -1.5013368 -1.5010103 -1.4996070 -1.4983098 -1.4975988 -1.4964359 -0.3142487 -0.1767306 -0.0655926 -0.0652086 0.1759758 0.2585553 0.3082829 0.3717323 0.4403022 0.4838907 0.4974215 0.4976994 0.5129895 0.5147969 0.5237435 0.5432636 0.5542052 0.5596271 0.7038173 0.7636512 0.7760498 0.8932650 0.8986969 0.9194290 1.0373831 1.0511716 1.1328530 1.1335057 1.1748179 1.2274777 1.2464089 1.3083710 1.3547601 1.3558195 1.3840229 1.3867449 1.4251629 1.4908765 1.4951110 1.4988603 1.5062928 1.5229821 1.5412197 1.5969629 1.6020113 1.6473978 1.6703806 1.6872112 1.6967150 1.8311511 1.8503492 1.9319158 1.9384357 1.9818508 1.9913772 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.020 588.544 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19369 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119873 -6.5116795 -6.5116735 -6.5045832 -6.5045798 -6.5045665 -6.5044694 -5.7619233 -5.7619186 -3.3037089 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164308 -1.5159143 -1.5102651 -1.5101542 -1.5090017 -1.5077692 -1.5055046 -1.5046320 -1.5034683 -1.5033142 -1.5027373 -1.5023065 -1.5020489 -1.5017875 -1.5013356 -1.5010093 -1.4996085 -1.4983077 -1.4976004 -1.4964354 -0.3143564 -0.1763751 -0.0657833 -0.0652579 0.1759129 0.2583955 0.3087403 0.3713925 0.4403744 0.4835645 0.4974065 0.4976816 0.5130085 0.5148263 0.5237456 0.5432582 0.5542246 0.5596299 0.7037344 0.7634993 0.7766034 0.8937099 0.8989396 0.9197335 1.0372858 1.0511630 1.1325665 1.1327850 1.1748652 1.2279502 1.2465955 1.3083101 1.3546713 1.3556003 1.3841979 1.3866462 1.4251088 1.4905593 1.4950291 1.4981278 1.5066666 1.5226015 1.5414027 1.5966262 1.6016518 1.6469882 1.6698536 1.6868796 1.6966913 1.8317873 1.8510080 1.9327638 1.9391300 1.9825747 1.9920357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19257 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119872 -6.5116795 -6.5116735 -6.5045834 -6.5045799 -6.5045665 -6.5044692 -5.7619233 -5.7619186 -3.3037089 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164315 -1.5159134 -1.5102653 -1.5101540 -1.5090031 -1.5077671 -1.5055064 -1.5046315 -1.5034682 -1.5033130 -1.5027392 -1.5023061 -1.5020497 -1.5017891 -1.5013343 -1.5010082 -1.4996099 -1.4983057 -1.4976020 -1.4964350 -0.3144634 -0.1760196 -0.0659749 -0.0653069 0.1758501 0.2582379 0.3091982 0.3710534 0.4404447 0.4832367 0.4973916 0.4976638 0.5130274 0.5148557 0.5237485 0.5432528 0.5542440 0.5596325 0.7036522 0.7633483 0.7771600 0.8941531 0.8991806 0.9200373 1.0371883 1.0511543 1.1316272 1.1327173 1.1749122 1.2284239 1.2467842 1.3082506 1.3545772 1.3553817 1.3843728 1.3865541 1.4250486 1.4902454 1.4949487 1.4973948 1.5070406 1.5222263 1.5415852 1.5962865 1.6012944 1.6465802 1.6693276 1.6865449 1.6966688 1.8324277 1.8516661 1.9336125 1.9398261 1.9832989 1.9926929 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19144 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119872 -6.5116795 -6.5116735 -6.5045835 -6.5045799 -6.5045664 -6.5044691 -5.7619233 -5.7619185 -3.3037089 -3.3037004 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164322 -1.5159125 -1.5102655 -1.5101537 -1.5090044 -1.5077650 -1.5055081 -1.5046309 -1.5034680 -1.5033118 -1.5027410 -1.5023057 -1.5020505 -1.5017908 -1.5013331 -1.5010072 -1.4996113 -1.4983036 -1.4976036 -1.4964346 -0.3145699 -0.1756640 -0.0661674 -0.0653557 0.1757873 0.2580825 0.3096566 0.3707151 0.4405130 0.4829073 0.4973768 0.4976461 0.5130462 0.5148849 0.5237521 0.5432474 0.5542634 0.5596351 0.7035707 0.7631980 0.7777197 0.8945943 0.8994200 0.9203405 1.0370906 1.0511457 1.1306878 1.1326501 1.1749587 1.2288987 1.2469748 1.3081924 1.3544780 1.3551638 1.3845476 1.3864685 1.4249823 1.4899350 1.4948699 1.4966613 1.5074146 1.5218567 1.5417672 1.5959438 1.6009392 1.6461738 1.6688024 1.6862073 1.6966475 1.8330723 1.8523235 1.9344617 1.9405238 1.9840234 1.9933485 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.19032 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140973 -6.5140486 -6.5140459 -6.5119933 -6.5119872 -6.5116795 -6.5116735 -6.5045836 -6.5045799 -6.5045664 -6.5044690 -5.7619233 -5.7619185 -3.3037089 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164328 -1.5159115 -1.5102657 -1.5101534 -1.5090058 -1.5077629 -1.5055098 -1.5046304 -1.5034678 -1.5033106 -1.5027429 -1.5023052 -1.5020513 -1.5017924 -1.5013319 -1.5010062 -1.4996128 -1.4983015 -1.4976052 -1.4964342 -0.3146757 -0.1753083 -0.0663610 -0.0654043 0.1757246 0.2579293 0.3101155 0.3703777 0.4405792 0.4825764 0.4973621 0.4976285 0.5130650 0.5149140 0.5237564 0.5432421 0.5542826 0.5596375 0.7034897 0.7630485 0.7782823 0.8950336 0.8996578 0.9206429 1.0369927 1.0511370 1.1297484 1.1325833 1.1750048 1.2293745 1.2471675 1.3081356 1.3543736 1.3549465 1.3847222 1.3863893 1.4249099 1.4896280 1.4947925 1.4959274 1.5077889 1.5214926 1.5419486 1.5955982 1.6005860 1.6457691 1.6682782 1.6858668 1.6966272 1.8337210 1.8529803 1.9353116 1.9412231 1.9847481 1.9940026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18919 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140972 -6.5140486 -6.5140459 -6.5119934 -6.5119872 -6.5116795 -6.5116735 -6.5045838 -6.5045800 -6.5045664 -6.5044689 -5.7619233 -5.7619185 -3.3037089 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164335 -1.5159106 -1.5102659 -1.5101532 -1.5090071 -1.5077609 -1.5055116 -1.5046299 -1.5034676 -1.5033093 -1.5027447 -1.5023048 -1.5020521 -1.5017940 -1.5013306 -1.5010051 -1.4996142 -1.4982995 -1.4976067 -1.4964338 -0.3147810 -0.1749527 -0.0665555 -0.0654527 0.1756618 0.2577782 0.3105750 0.3700410 0.4406434 0.4822439 0.4973474 0.4976110 0.5130836 0.5149430 0.5237614 0.5432367 0.5543018 0.5596399 0.7034093 0.7628998 0.7788478 0.8954711 0.8998940 0.9209446 1.0368946 1.0511284 1.1288092 1.1325170 1.1750505 1.2298515 1.2473620 1.3080802 1.3542639 1.3547299 1.3848968 1.3863166 1.4248313 1.4893246 1.4947166 1.4951930 1.5081632 1.5211341 1.5421294 1.5952500 1.6002351 1.6453659 1.6677549 1.6855236 1.6966079 1.8343738 1.8536364 1.9361620 1.9419238 1.9854730 1.9946551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18806 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140972 -6.5140486 -6.5140459 -6.5119934 -6.5119872 -6.5116795 -6.5116735 -6.5045839 -6.5045800 -6.5045664 -6.5044687 -5.7619233 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565199 -1.5164342 -1.5159097 -1.5102661 -1.5101529 -1.5090085 -1.5077588 -1.5055133 -1.5046294 -1.5034675 -1.5033081 -1.5027466 -1.5023044 -1.5020528 -1.5017956 -1.5013294 -1.5010041 -1.4996156 -1.4982975 -1.4976083 -1.4964334 -0.3148856 -0.1745970 -0.0667510 -0.0655008 0.1755990 0.2576294 0.3110349 0.3697052 0.4407056 0.4819101 0.4973329 0.4975936 0.5131021 0.5149719 0.5237671 0.5432314 0.5543209 0.5596421 0.7033296 0.7627520 0.7794163 0.8959065 0.9001286 0.9212455 1.0367962 1.0511199 1.1278701 1.1324511 1.1750959 1.2303295 1.2475583 1.3080262 1.3541492 1.3545140 1.3850712 1.3862504 1.4247465 1.4890245 1.4944582 1.4946422 1.5085377 1.5207811 1.5423096 1.5948992 1.5998862 1.6449644 1.6672326 1.6851777 1.6965895 1.8350306 1.8542919 1.9370131 1.9426260 1.9861981 1.9953060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18694 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140972 -6.5140486 -6.5140459 -6.5119934 -6.5119872 -6.5116795 -6.5116735 -6.5045840 -6.5045800 -6.5045664 -6.5044686 -5.7619233 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565198 -1.5164348 -1.5159087 -1.5102662 -1.5101526 -1.5090098 -1.5077567 -1.5055150 -1.5046288 -1.5034673 -1.5033069 -1.5027485 -1.5023040 -1.5020536 -1.5017972 -1.5013282 -1.5010031 -1.4996170 -1.4982954 -1.4976098 -1.4964330 -0.3149896 -0.1742413 -0.0669474 -0.0655487 0.1755363 0.2574826 0.3114954 0.3693703 0.4407656 0.4815749 0.4973184 0.4975763 0.5131206 0.5150006 0.5237734 0.5432262 0.5543400 0.5596443 0.7032505 0.7626049 0.7799876 0.8963400 0.9003615 0.9215458 1.0366977 1.0511113 1.1269312 1.1323856 1.1751408 1.2308084 1.2477565 1.3079736 1.3540292 1.3542988 1.3852455 1.3861905 1.4246557 1.4887279 1.4937229 1.4945693 1.5089122 1.5204337 1.5424893 1.5945459 1.5995395 1.6445645 1.6667113 1.6848291 1.6965720 1.8356913 1.8549468 1.9378648 1.9433295 1.9869232 1.9959553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18581 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140972 -6.5140486 -6.5140460 -6.5119934 -6.5119872 -6.5116796 -6.5116735 -6.5045841 -6.5045800 -6.5045663 -6.5044685 -5.7619233 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565198 -1.5164355 -1.5159078 -1.5102664 -1.5101523 -1.5090112 -1.5077547 -1.5055167 -1.5046283 -1.5034671 -1.5033056 -1.5027503 -1.5023035 -1.5020543 -1.5017988 -1.5013270 -1.5010021 -1.4996184 -1.4982934 -1.4976114 -1.4964326 -0.3150929 -0.1738855 -0.0671448 -0.0655963 0.1754735 0.2573381 0.3119563 0.3690362 0.4408235 0.4812385 0.4973040 0.4975591 0.5131389 0.5150293 0.5237803 0.5432209 0.5543590 0.5596464 0.7031720 0.7624587 0.7805618 0.8967714 0.9005929 0.9218453 1.0365990 1.0511028 1.1259927 1.1323206 1.1751853 1.2312884 1.2479563 1.3079225 1.3539042 1.3540843 1.3854196 1.3861369 1.4245587 1.4884348 1.4929872 1.4944979 1.5092868 1.5200919 1.5426684 1.5941902 1.5991950 1.6441663 1.6661909 1.6844780 1.6965553 1.8363558 1.8556011 1.9387170 1.9440342 1.9876485 1.9966030 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18468 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140972 -6.5140486 -6.5140460 -6.5119934 -6.5119872 -6.5116796 -6.5116735 -6.5045843 -6.5045801 -6.5045663 -6.5044684 -5.7619233 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565198 -1.5164361 -1.5159069 -1.5102666 -1.5101521 -1.5090125 -1.5077526 -1.5055184 -1.5046278 -1.5034670 -1.5033044 -1.5027522 -1.5023031 -1.5020551 -1.5018004 -1.5013258 -1.5010011 -1.4996198 -1.4982914 -1.4976129 -1.4964322 -0.3151957 -0.1735297 -0.0673432 -0.0656438 0.1754108 0.2571957 0.3124178 0.3687030 0.4408793 0.4809010 0.4972897 0.4975420 0.5131572 0.5150578 0.5237879 0.5432157 0.5543779 0.5596483 0.7030941 0.7623133 0.7811388 0.8972008 0.9008226 0.9221441 1.0365000 1.0510943 1.1250546 1.1322559 1.1752294 1.2317693 1.2481579 1.3078729 1.3537741 1.3538704 1.3855935 1.3860897 1.4244555 1.4881450 1.4922511 1.4944279 1.5096616 1.5197558 1.5428469 1.5938323 1.5988526 1.6437697 1.6656716 1.6841245 1.6965394 1.8370241 1.8562548 1.9395699 1.9447401 1.9883737 1.9972490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18356 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140971 -6.5140486 -6.5140460 -6.5119934 -6.5119872 -6.5116796 -6.5116735 -6.5045844 -6.5045801 -6.5045663 -6.5044683 -5.7619233 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565231 -3.2565198 -1.5164367 -1.5159060 -1.5102668 -1.5101518 -1.5090138 -1.5077506 -1.5055201 -1.5046273 -1.5034668 -1.5033031 -1.5027540 -1.5023027 -1.5020558 -1.5018019 -1.5013246 -1.5010001 -1.4996211 -1.4982893 -1.4976144 -1.4964318 -0.3152978 -0.1731739 -0.0675425 -0.0656910 0.1753481 0.2570554 0.3128798 0.3683707 0.4409328 0.4805623 0.4972755 0.4975249 0.5131753 0.5150862 0.5237960 0.5432105 0.5543967 0.5596502 0.7030168 0.7621686 0.7817187 0.8976280 0.9010507 0.9224421 1.0364009 1.0510858 1.1241169 1.1321918 1.1752731 1.2322511 1.2483611 1.3078247 1.3536390 1.3536574 1.3857672 1.3860487 1.4243464 1.4878586 1.4915146 1.4943593 1.5100364 1.5194254 1.5430248 1.5934722 1.5985123 1.6433748 1.6651532 1.6837685 1.6965241 1.8376960 1.8569081 1.9404233 1.9454469 1.9890989 1.9978933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18243 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140971 -6.5140486 -6.5140460 -6.5119934 -6.5119872 -6.5116796 -6.5116735 -6.5045845 -6.5045801 -6.5045663 -6.5044681 -5.7619234 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164374 -1.5159051 -1.5102669 -1.5101515 -1.5090151 -1.5077486 -1.5055218 -1.5046268 -1.5034666 -1.5033018 -1.5027559 -1.5023022 -1.5020565 -1.5018035 -1.5013234 -1.5009991 -1.4996225 -1.4982873 -1.4976159 -1.4964314 -0.3153994 -0.1728181 -0.0677428 -0.0657379 0.1752854 0.2569173 0.3133422 0.3680392 0.4409841 0.4802227 0.4972613 0.4975080 0.5131934 0.5151144 0.5238046 0.5432053 0.5544155 0.5596521 0.7029401 0.7620248 0.7823012 0.8980531 0.9012772 0.9227393 1.0363016 1.0510773 1.1231798 1.1321280 1.1753163 1.2327338 1.2485659 1.3077781 1.3534450 1.3534989 1.3859408 1.3860138 1.4242311 1.4875755 1.4907777 1.4942922 1.5104113 1.5191006 1.5432021 1.5931101 1.5981742 1.6429816 1.6646359 1.6834103 1.6965095 1.8383716 1.8575608 1.9412773 1.9461547 1.9898240 1.9985359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18131 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140971 -6.5140485 -6.5140460 -6.5119934 -6.5119872 -6.5116796 -6.5116735 -6.5045846 -6.5045801 -6.5045663 -6.5044680 -5.7619234 -5.7619185 -3.3037090 -3.3037003 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164380 -1.5159041 -1.5102671 -1.5101513 -1.5090164 -1.5077465 -1.5055235 -1.5046263 -1.5034665 -1.5033006 -1.5027577 -1.5023018 -1.5020572 -1.5018051 -1.5013223 -1.5009981 -1.4996239 -1.4982853 -1.4976174 -1.4964310 -0.3155003 -0.1724623 -0.0679440 -0.0657846 0.1752227 0.2567813 0.3138051 0.3677087 0.4410332 0.4798821 0.4972473 0.4974911 0.5132114 0.5151426 0.5238138 0.5432002 0.5544342 0.5596538 0.7028640 0.7618818 0.7828865 0.8984761 0.9015022 0.9230358 1.0362022 1.0510689 1.1222434 1.1320647 1.1753592 1.2332173 1.2487723 1.3077331 1.3532334 1.3533540 1.3859850 1.3861141 1.4241099 1.4872957 1.4900404 1.4942264 1.5107862 1.5187816 1.5433788 1.5927461 1.5978383 1.6425900 1.6641196 1.6830498 1.6964955 1.8390507 1.8582131 1.9421319 1.9468633 1.9905491 1.9991767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.18018 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140971 -6.5140485 -6.5140460 -6.5119935 -6.5119872 -6.5116796 -6.5116735 -6.5045848 -6.5045802 -6.5045663 -6.5044679 -5.7619234 -5.7619185 -3.3037090 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164386 -1.5159032 -1.5102673 -1.5101510 -1.5090177 -1.5077445 -1.5055251 -1.5046258 -1.5034663 -1.5032993 -1.5027596 -1.5023014 -1.5020579 -1.5018066 -1.5013211 -1.5009971 -1.4996252 -1.4982833 -1.4976189 -1.4964306 -0.3156006 -0.1721065 -0.0681461 -0.0658311 0.1751600 0.2566474 0.3142686 0.3673791 0.4410799 0.4795407 0.4972333 0.4974744 0.5132292 0.5151706 0.5238235 0.5431951 0.5544528 0.5596554 0.7027885 0.7617397 0.7834745 0.8988968 0.9017255 0.9233314 1.0361025 1.0510605 1.1213076 1.1320018 1.1754016 1.2337016 1.2489801 1.3076896 1.3530225 1.3532042 1.3859623 1.3862872 1.4239827 1.4870191 1.4893028 1.4941621 1.5111612 1.5184683 1.5435549 1.5923803 1.5975045 1.6422002 1.6636044 1.6826871 1.6964820 1.8397333 1.8588648 1.9429870 1.9475726 1.9912740 1.9998157 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.17905 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140971 -6.5140485 -6.5140460 -6.5119935 -6.5119872 -6.5116796 -6.5116735 -6.5045849 -6.5045802 -6.5045662 -6.5044678 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164392 -1.5159023 -1.5102674 -1.5101507 -1.5090190 -1.5077425 -1.5055268 -1.5046253 -1.5034661 -1.5032980 -1.5027614 -1.5023010 -1.5020586 -1.5018082 -1.5013199 -1.5009961 -1.4996266 -1.4982814 -1.4976203 -1.4964303 -0.3157002 -0.1717506 -0.0683492 -0.0658773 0.1750973 0.2565157 0.3147325 0.3670504 0.4411243 0.4791985 0.4972194 0.4974577 0.5132470 0.5151984 0.5238336 0.5431900 0.5544714 0.5596570 0.7027136 0.7615983 0.7840652 0.8993153 0.9019472 0.9236263 1.0360027 1.0510521 1.1203725 1.1319393 1.1754436 1.2341867 1.2491895 1.3076477 1.3528123 1.3530497 1.3859454 1.3864601 1.4238496 1.4867458 1.4885648 1.4940992 1.5115362 1.5181609 1.5437304 1.5920127 1.5971729 1.6418120 1.6630903 1.6823224 1.6964689 1.8404193 1.8595162 1.9438427 1.9482826 1.9919986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2326.091 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.17793 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140970 -6.5140485 -6.5140460 -6.5119935 -6.5119872 -6.5116796 -6.5116735 -6.5045850 -6.5045802 -6.5045662 -6.5044677 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164398 -1.5159014 -1.5102676 -1.5101505 -1.5090203 -1.5077405 -1.5055284 -1.5046248 -1.5034660 -1.5032967 -1.5027633 -1.5023005 -1.5020593 -1.5018097 -1.5013187 -1.5009951 -1.4996279 -1.4982794 -1.4976218 -1.4964299 -0.3157993 -0.1713948 -0.0685533 -0.0659233 0.1750346 0.2563861 0.3151969 0.3667226 0.4411663 0.4788556 0.4972057 0.4974411 0.5132647 0.5152262 0.5238443 0.5431849 0.5544899 0.5596585 0.7026393 0.7614578 0.7846585 0.8997315 0.9021673 0.9239204 1.0359028 1.0510438 1.1194383 1.1318773 1.1754851 1.2346726 1.2494003 1.3076075 1.3526030 1.3528905 1.3859344 1.3866328 1.4237106 1.4864755 1.4878264 1.4940376 1.5119113 1.5178592 1.5439053 1.5916435 1.5968434 1.6414255 1.6625772 1.6819556 1.6964563 1.8411087 1.8601671 1.9446990 1.9489930 1.9927231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.17680 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140970 -6.5140485 -6.5140460 -6.5119935 -6.5119871 -6.5116796 -6.5116734 -6.5045851 -6.5045802 -6.5045662 -6.5044675 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164405 -1.5159005 -1.5102677 -1.5101502 -1.5090216 -1.5077385 -1.5055301 -1.5046243 -1.5034658 -1.5032954 -1.5027651 -1.5023001 -1.5020600 -1.5018113 -1.5013176 -1.5009941 -1.4996292 -1.4982774 -1.4976232 -1.4964295 -0.3158977 -0.1710390 -0.0687582 -0.0659690 0.1749720 0.2562585 0.3156617 0.3663958 0.4412058 0.4785121 0.4971919 0.4974247 0.5132823 0.5152538 0.5238554 0.5431799 0.5545083 0.5596599 0.7025656 0.7613181 0.7852545 0.9001454 0.9023858 0.9242137 1.0358026 1.0510355 1.1185050 1.1318157 1.1755262 1.2351591 1.2496124 1.3075689 1.3523944 1.3527267 1.3859291 1.3868051 1.4235658 1.4862083 1.4870877 1.4939774 1.5122863 1.5175635 1.5440795 1.5912728 1.5965161 1.6410407 1.6620652 1.6815868 1.6964441 1.8418014 1.8608176 1.9455558 1.9497039 1.9934472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.17568 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140970 -6.5140485 -6.5140460 -6.5119935 -6.5119871 -6.5116796 -6.5116734 -6.5045853 -6.5045803 -6.5045662 -6.5044674 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164411 -1.5158996 -1.5102679 -1.5101499 -1.5090228 -1.5077366 -1.5055317 -1.5046238 -1.5034657 -1.5032941 -1.5027670 -1.5022996 -1.5020607 -1.5018128 -1.5013164 -1.5009932 -1.4996305 -1.4982755 -1.4976247 -1.4964292 -0.3159955 -0.1706832 -0.0689641 -0.0660145 0.1749093 0.2561331 0.3161271 0.3660700 0.4412429 0.4781681 0.4971783 0.4974083 0.5132997 0.5152813 0.5238669 0.5431749 0.5545266 0.5596613 0.7024925 0.7611791 0.7858530 0.9005569 0.9026027 0.9245061 1.0357024 1.0510272 1.1175726 1.1317545 1.1755669 1.2356463 1.2498260 1.3075320 1.3521866 1.3525583 1.3859294 1.3869772 1.4234153 1.4859440 1.4863487 1.4939185 1.5126614 1.5172736 1.5442531 1.5909006 1.5961909 1.6406577 1.6615543 1.6812162 1.6964322 1.8424973 1.8614677 1.9464132 1.9504150 1.9941711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.17455 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140970 -6.5140485 -6.5140460 -6.5119935 -6.5119871 -6.5116796 -6.5116734 -6.5045854 -6.5045803 -6.5045662 -6.5044673 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164417 -1.5158987 -1.5102680 -1.5101496 -1.5090241 -1.5077346 -1.5055333 -1.5046233 -1.5034655 -1.5032928 -1.5027689 -1.5022992 -1.5020613 -1.5018143 -1.5013153 -1.5009922 -1.4996318 -1.4982735 -1.4976261 -1.4964288 -0.3160927 -0.1703274 -0.0691710 -0.0660598 0.1748467 0.2560097 0.3165929 0.3657451 0.4412775 0.4778237 0.4971648 0.4973920 0.5133171 0.5153087 0.5238789 0.5431699 0.5545448 0.5596626 0.7024200 0.7610411 0.7864540 0.9009660 0.9028180 0.9247978 1.0356020 1.0510189 1.1166412 1.1316937 1.1756072 1.2361341 1.2500408 1.3074968 1.3519796 1.3523856 1.3859353 1.3871491 1.4232591 1.4856093 1.4856827 1.4938610 1.5130365 1.5169896 1.5444261 1.5905271 1.5958679 1.6402764 1.6610446 1.6808437 1.6964206 1.8431964 1.8621174 1.9472711 1.9511264 1.9948945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 582.349 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.17342 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140970 -6.5140485 -6.5140460 -6.5119935 -6.5119871 -6.5116797 -6.5116734 -6.5045855 -6.5045803 -6.5045661 -6.5044672 -5.7619234 -5.7619185 -3.3037091 -3.3037002 -3.2772289 -3.2772253 -3.2565232 -3.2565198 -1.5164422 -1.5158978 -1.5102682 -1.5101494 -1.5090253 -1.5077326 -1.5055350 -1.5046228 -1.5034653 -1.5032915 -1.5027707 -1.5022988 -1.5020620 -1.5018158 -1.5013141 -1.5009912 -1.4996331 -1.4982716 -1.4976275 -1.4964285 -0.3161893 -0.1699716 -0.0693787 -0.0661048 0.1747841 0.2558885 0.3170592 0.3654212 0.4413094 0.4774790 0.4971514 0.4973758 0.5133344 0.5153359 0.5238912 0.5431650 0.5545630 0.5596638 0.7023480 0.7609038 0.7870576 0.9013726 0.9030317 0.9250885 1.0355014 1.0510107 1.1157109 1.1316334 1.1756470 1.2366225 1.2502570 1.3074633 1.3517734 1.3522086 1.3859465 1.3873206 1.4230974 1.4848697 1.4854241 1.4938048 1.5134116 1.5167117 1.5445984 1.5901524 1.5955471 1.6398968 1.6605359 1.6804695 1.6964092 1.8438986 1.8627668 1.9481295 1.9518378 1.9956176 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.17230 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140969 -6.5140485 -6.5140460 -6.5119935 -6.5119871 -6.5116797 -6.5116734 -6.5045856 -6.5045803 -6.5045661 -6.5044671 -5.7619234 -5.7619184 -3.3037091 -3.3037002 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164428 -1.5158969 -1.5102683 -1.5101491 -1.5090266 -1.5077307 -1.5055366 -1.5046223 -1.5034652 -1.5032902 -1.5027726 -1.5022983 -1.5020626 -1.5018173 -1.5013130 -1.5009903 -1.4996344 -1.4982696 -1.4976290 -1.4964281 -0.3162853 -0.1696159 -0.0695874 -0.0661496 0.1747215 0.2557693 0.3175260 0.3650983 0.4413388 0.4771340 0.4971380 0.4973597 0.5133516 0.5153630 0.5239040 0.5431600 0.5545811 0.5596650 0.7022767 0.7607674 0.7876637 0.9017768 0.9032439 0.9253785 1.0354007 1.0510025 1.1147818 1.1315735 1.1756864 1.2371114 1.2504744 1.3074317 1.3515679 1.3520273 1.3859630 1.3874918 1.4229302 1.4841298 1.4851683 1.4937500 1.5137867 1.5164397 1.5447700 1.5897766 1.5952285 1.6395189 1.6600285 1.6800936 1.6963981 1.8446039 1.8634158 1.9489885 1.9525491 1.9963402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.17117 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140969 -6.5140485 -6.5140460 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045857 -6.5045804 -6.5045661 -6.5044669 -5.7619234 -5.7619184 -3.3037091 -3.3037002 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164434 -1.5158960 -1.5102685 -1.5101488 -1.5090278 -1.5077287 -1.5055382 -1.5046218 -1.5034650 -1.5032889 -1.5027744 -1.5022979 -1.5020633 -1.5018189 -1.5013119 -1.5009893 -1.4996357 -1.4982677 -1.4976304 -1.4964278 -0.3163807 -0.1692601 -0.0697970 -0.0661941 0.1746589 0.2556521 0.3179932 0.3647764 0.4413654 0.4767888 0.4971247 0.4973437 0.5133687 0.5153900 0.5239171 0.5431551 0.5545991 0.5596661 0.7022059 0.7606318 0.7882722 0.9021785 0.9034544 0.9256676 1.0352999 1.0509943 1.1138538 1.1315140 1.1757253 1.2376008 1.2506930 1.3074018 1.3513634 1.3518419 1.3859846 1.3876627 1.4227576 1.4833896 1.4849151 1.4936964 1.5141617 1.5161738 1.5449410 1.5893997 1.5949120 1.6391429 1.6595222 1.6797161 1.6963871 1.8453122 1.8640645 1.9498480 1.9532603 1.9970623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.17005 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140969 -6.5140485 -6.5140460 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045858 -6.5045804 -6.5045661 -6.5044668 -5.7619234 -5.7619184 -3.3037091 -3.3037002 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164440 -1.5158951 -1.5102686 -1.5101486 -1.5090291 -1.5077268 -1.5055398 -1.5046213 -1.5034649 -1.5032876 -1.5027763 -1.5022974 -1.5020639 -1.5018203 -1.5013107 -1.5009883 -1.4996370 -1.4982658 -1.4976317 -1.4964274 -0.3164754 -0.1689044 -0.0700075 -0.0662383 0.1745964 0.2555371 0.3184609 0.3644556 0.4413894 0.4764436 0.4971115 0.4973278 0.5133857 0.5154168 0.5239305 0.5431503 0.5546171 0.5596671 0.7021357 0.7604970 0.7888832 0.9025776 0.9036634 0.9259558 1.0351989 1.0509862 1.1129272 1.1314550 1.1757638 1.2380907 1.2509128 1.3073738 1.3511596 1.3516525 1.3860113 1.3878332 1.4225797 1.4826491 1.4846644 1.4936441 1.5145367 1.5159139 1.5451113 1.5890218 1.5945976 1.6387685 1.6590171 1.6793369 1.6963762 1.8460234 1.8647129 1.9507080 1.9539712 1.9977838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 582.349 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16892 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140969 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045860 -6.5045804 -6.5045661 -6.5044667 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164446 -1.5158942 -1.5102688 -1.5101483 -1.5090303 -1.5077249 -1.5055414 -1.5046208 -1.5034647 -1.5032862 -1.5027781 -1.5022970 -1.5020645 -1.5018218 -1.5013096 -1.5009874 -1.4996383 -1.4982638 -1.4976331 -1.4964271 -0.3165695 -0.1685488 -0.0702189 -0.0662824 0.1745339 0.2554240 0.3189290 0.3641357 0.4414105 0.4760984 0.4970984 0.4973119 0.5134026 0.5154435 0.5239443 0.5431454 0.5546349 0.5596681 0.7020660 0.7603630 0.7894965 0.9029741 0.9038707 0.9262431 1.0350978 1.0509781 1.1120019 1.1313963 1.1758019 1.2385810 1.2511337 1.3073476 1.3509567 1.3514591 1.3860429 1.3880034 1.4223966 1.4819084 1.4844161 1.4935931 1.5149117 1.5156602 1.5452810 1.5886431 1.5942855 1.6383960 1.6585131 1.6789563 1.6963655 1.8467376 1.8653610 1.9515686 1.9546817 1.9985047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16779 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140969 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045861 -6.5045804 -6.5045660 -6.5044666 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164452 -1.5158934 -1.5102689 -1.5101480 -1.5090315 -1.5077229 -1.5055430 -1.5046203 -1.5034646 -1.5032849 -1.5027800 -1.5022966 -1.5020652 -1.5018233 -1.5013085 -1.5009865 -1.4996395 -1.4982619 -1.4976345 -1.4964267 -0.3166630 -0.1681932 -0.0704312 -0.0663261 0.1744714 0.2553130 0.3193976 0.3638169 0.4414288 0.4757534 0.4970854 0.4972962 0.5134194 0.5154701 0.5239584 0.5431406 0.5546527 0.5596690 0.7019970 0.7602299 0.7901122 0.9033680 0.9040765 0.9265295 1.0349966 1.0509700 1.1110779 1.1313381 1.1758395 1.2390717 1.2513558 1.3073234 1.3507546 1.3512620 1.3860792 1.3881732 1.4222084 1.4811675 1.4841702 1.4935434 1.5152866 1.5154127 1.5454500 1.5882636 1.5939755 1.6380252 1.6580104 1.6785742 1.6963547 1.8474546 1.8660089 1.9524296 1.9553917 1.9992250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16667 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140968 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045862 -6.5045805 -6.5045660 -6.5044665 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164457 -1.5158925 -1.5102690 -1.5101478 -1.5090327 -1.5077210 -1.5055445 -1.5046198 -1.5034644 -1.5032836 -1.5027818 -1.5022961 -1.5020658 -1.5018248 -1.5013074 -1.5009855 -1.4996408 -1.4982600 -1.4976359 -1.4964264 -0.3167559 -0.1678376 -0.0706444 -0.0663696 0.1744089 0.2552040 0.3198666 0.3634992 0.4414441 0.4754086 0.4970725 0.4972806 0.5134361 0.5154965 0.5239728 0.5431358 0.5546704 0.5596698 0.7019285 0.7600976 0.7907303 0.9037592 0.9042808 0.9268151 1.0348954 1.0509620 1.1101554 1.1312803 1.1758767 1.2395626 1.2515790 1.3073011 1.3505534 1.3510611 1.3861202 1.3883427 1.4220153 1.4804263 1.4839264 1.4934949 1.5151713 1.5156614 1.5456183 1.5878834 1.5936676 1.6376562 1.6575089 1.6781908 1.6963440 1.8481743 1.8666564 1.9532912 1.9561011 1.9999446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16554 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140968 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045863 -6.5045805 -6.5045660 -6.5044664 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164463 -1.5158916 -1.5102691 -1.5101475 -1.5090339 -1.5077191 -1.5055461 -1.5046193 -1.5034643 -1.5032822 -1.5027836 -1.5022957 -1.5020664 -1.5018263 -1.5013063 -1.5009846 -1.4996420 -1.4982582 -1.4976372 -1.4964261 -0.3168481 -0.1674821 -0.0708585 -0.0664129 0.1743464 0.2550971 0.3203361 0.3631825 0.4414565 0.4750641 0.4970597 0.4972650 0.5134526 0.5155228 0.5239875 0.5431311 0.5546880 0.5596706 0.7018606 0.7599662 0.7913506 0.9041477 0.9044834 0.9270997 1.0347940 1.0509540 1.1092345 1.1312230 1.1759134 1.2400538 1.2518032 1.3072808 1.3503530 1.3508567 1.3861656 1.3885117 1.4218174 1.4796850 1.4836847 1.4934477 1.5149361 1.5160362 1.5457859 1.5875026 1.5933620 1.6372890 1.6570087 1.6778060 1.6963333 1.8488969 1.8673038 1.9541532 1.9568097 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16441 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140968 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045864 -6.5045805 -6.5045660 -6.5044663 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164468 -1.5158907 -1.5102693 -1.5101472 -1.5090351 -1.5077172 -1.5055476 -1.5046189 -1.5034641 -1.5032809 -1.5027855 -1.5022952 -1.5020670 -1.5018277 -1.5013052 -1.5009836 -1.4996433 -1.4982563 -1.4976386 -1.4964258 -0.3169398 -0.1671266 -0.0710735 -0.0664559 0.1742840 0.2549921 0.3208061 0.3628669 0.4414658 0.4747201 0.4970469 0.4972496 0.5134691 0.5155490 0.5240025 0.5431263 0.5547055 0.5596714 0.7017933 0.7598355 0.7919732 0.9045334 0.9046845 0.9273834 1.0346925 1.0509460 1.1083151 1.1311660 1.1759497 1.2405453 1.2520285 1.3072625 1.3501536 1.3506487 1.3862154 1.3886803 1.4216148 1.4789435 1.4834450 1.4934016 1.5147073 1.5164108 1.5459528 1.5871213 1.5930585 1.6369236 1.6565097 1.6774199 1.6963226 1.8496221 1.8679508 1.9550158 1.9575174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16329 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140968 -6.5140485 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045865 -6.5045805 -6.5045660 -6.5044662 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164474 -1.5158898 -1.5102694 -1.5101470 -1.5090363 -1.5077154 -1.5055492 -1.5046184 -1.5034639 -1.5032795 -1.5027873 -1.5022948 -1.5020676 -1.5018292 -1.5013041 -1.5009827 -1.4996445 -1.4982544 -1.4976399 -1.4964254 -0.3170308 -0.1667712 -0.0712894 -0.0664987 0.1742217 0.2548891 0.3212764 0.3625524 0.4414720 0.4743766 0.4970342 0.4972343 0.5134855 0.5155750 0.5240177 0.5431216 0.5547229 0.5596721 0.7017265 0.7597057 0.7925981 0.9048840 0.9049163 0.9276662 1.0345909 1.0509380 1.1073974 1.1311095 1.1759855 1.2410369 1.2522548 1.3072462 1.3499550 1.3504374 1.3862693 1.3888485 1.4214076 1.4782018 1.4832071 1.4933568 1.5144847 1.5167854 1.5461190 1.5867396 1.5927572 1.6365600 1.6560119 1.6770327 1.6963117 1.8503499 1.8685977 1.9558789 1.9582241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16216 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140967 -6.5140484 -6.5140461 -6.5119936 -6.5119871 -6.5116797 -6.5116734 -6.5045866 -6.5045806 -6.5045659 -6.5044660 -5.7619235 -5.7619184 -3.3037092 -3.3037001 -3.2772289 -3.2772252 -3.2565232 -3.2565198 -1.5164479 -1.5158890 -1.5102695 -1.5101467 -1.5090375 -1.5077135 -1.5055507 -1.5046179 -1.5034638 -1.5032781 -1.5027892 -1.5022943 -1.5020681 -1.5018306 -1.5013030 -1.5009818 -1.4996457 -1.4982525 -1.4976412 -1.4964251 -0.3171212 -0.1664159 -0.0715062 -0.0665412 0.1741593 0.2547881 0.3217473 0.3622390 0.4414749 0.4740337 0.4970217 0.4972190 0.5135018 0.5156009 0.5240332 0.5431170 0.5547403 0.5596727 0.7016603 0.7595768 0.7932252 0.9050819 0.9052963 0.9279481 1.0344892 1.0509301 1.1064813 1.1310534 1.1760209 1.2415286 1.2524821 1.3072321 1.3497572 1.3502229 1.3863273 1.3890163 1.4211960 1.4774599 1.4829709 1.4933132 1.5142684 1.5171598 1.5462845 1.5863574 1.5924580 1.6361982 1.6555155 1.6766442 1.6963008 1.8510804 1.8692443 1.9567424 1.9589297 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16104 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140967 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116734 -6.5045856 -6.5045805 -6.5045568 -6.5044659 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164480 -1.5158881 -1.5102680 -1.5100805 -1.5090387 -1.5077116 -1.5055523 -1.5046174 -1.5034636 -1.5032763 -1.5027889 -1.5020875 -1.5020687 -1.5018321 -1.5013019 -1.5009809 -1.4996464 -1.4982505 -1.4976309 -1.4964225 -0.3172109 -0.1660603 -0.0717225 -0.0665834 0.1740971 0.2546891 0.3222190 0.3619268 0.4414796 0.4736919 0.4970092 0.4972039 0.5135180 0.5156267 0.5240490 0.5431123 0.5547575 0.5596733 0.7015946 0.7594486 0.7938566 0.9052783 0.9056740 0.9282290 1.0343875 1.0509222 1.1055688 1.1309990 1.1760593 1.2420307 1.2527105 1.3072326 1.3495604 1.3500074 1.3863898 1.3891836 1.4209808 1.4767368 1.4827374 1.4932708 1.5140597 1.5175341 1.5464496 1.5859796 1.5921627 1.6358383 1.6550254 1.6762547 1.6963680 1.8518134 1.8699186 1.9576083 1.9597148 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15991 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140967 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045857 -6.5045806 -6.5045568 -6.5044658 -5.7619234 -5.7619184 -3.3037092 -3.3037001 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164486 -1.5158872 -1.5102681 -1.5100804 -1.5090398 -1.5077098 -1.5055538 -1.5046169 -1.5034635 -1.5032749 -1.5027908 -1.5020875 -1.5020693 -1.5018335 -1.5013009 -1.5009800 -1.4996476 -1.4982487 -1.4976323 -1.4964222 -0.3173001 -0.1657052 -0.0719410 -0.0666254 0.1740349 0.2545920 0.3226907 0.3616156 0.4414759 0.4733507 0.4969968 0.4971888 0.5135341 0.5156523 0.5240649 0.5431077 0.5547747 0.5596738 0.7015295 0.7593213 0.7944880 0.9054731 0.9060482 0.9285089 1.0342857 1.0509144 1.1046564 1.1309438 1.1760937 1.2425225 1.2529397 1.3072227 1.3493645 1.3497866 1.3864554 1.3893504 1.4207608 1.4759946 1.4825042 1.4932296 1.5138562 1.5179083 1.5466136 1.5855970 1.5918678 1.6354802 1.6545316 1.6758641 1.6963567 1.8525489 1.8705642 1.9584728 1.9604180 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15878 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140967 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045858 -6.5045806 -6.5045568 -6.5044657 -5.7619234 -5.7619184 -3.3037093 -3.3037001 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164491 -1.5158864 -1.5102682 -1.5100803 -1.5090410 -1.5077079 -1.5055553 -1.5046165 -1.5034633 -1.5032736 -1.5027926 -1.5020875 -1.5020698 -1.5018349 -1.5012998 -1.5009791 -1.4996488 -1.4982468 -1.4976336 -1.4964220 -0.3173886 -0.1653501 -0.0721604 -0.0666672 0.1739727 0.2544969 0.3231628 0.3613056 0.4414688 0.4730105 0.4969844 0.4971739 0.5135501 0.5156777 0.5240811 0.5431031 0.5547918 0.5596743 0.7014650 0.7591949 0.7951215 0.9056664 0.9064194 0.9287879 1.0341838 1.0509066 1.1037458 1.1308889 1.1761278 1.2430143 1.2531697 1.3072149 1.3491696 1.3495629 1.3865247 1.3895167 1.4205369 1.4752523 1.4822724 1.4931895 1.5136591 1.5182823 1.5467769 1.5852143 1.5915751 1.6351240 1.6540391 1.6754725 1.6963452 1.8532869 1.8712096 1.9593377 1.9611196 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15766 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140967 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045859 -6.5045806 -6.5045568 -6.5044656 -5.7619234 -5.7619184 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164496 -1.5158855 -1.5102684 -1.5100802 -1.5090421 -1.5077061 -1.5055568 -1.5046160 -1.5034632 -1.5032722 -1.5027944 -1.5020875 -1.5020704 -1.5018364 -1.5012987 -1.5009782 -1.4996500 -1.4982450 -1.4976350 -1.4964217 -0.3174766 -0.1649951 -0.0723807 -0.0667086 0.1739106 0.2544037 0.3236353 0.3609967 0.4414582 0.4726714 0.4969722 0.4971590 0.5135660 0.5157031 0.5240974 0.5430985 0.5548088 0.5596748 0.7014010 0.7590693 0.7957570 0.9058580 0.9067876 0.9290658 1.0340819 1.0508988 1.1028372 1.1308345 1.1761614 1.2435060 1.2534006 1.3072094 1.3489755 1.3493363 1.3865973 1.3896825 1.4203091 1.4745099 1.4820418 1.4931506 1.5134685 1.5186561 1.5469395 1.5848315 1.5912846 1.6347696 1.6535479 1.6750800 1.6963335 1.8540273 1.8718548 1.9602032 1.9618196 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15653 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140966 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045860 -6.5045806 -6.5045568 -6.5044655 -5.7619234 -5.7619184 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164502 -1.5158847 -1.5102685 -1.5100801 -1.5090433 -1.5077043 -1.5055583 -1.5046155 -1.5034631 -1.5032708 -1.5027963 -1.5020876 -1.5020709 -1.5018378 -1.5012977 -1.5009773 -1.4996512 -1.4982431 -1.4976363 -1.4964214 -0.3175639 -0.1646401 -0.0726018 -0.0667499 0.1738485 0.2543124 0.3241083 0.3606891 0.4414440 0.4723335 0.4969601 0.4971443 0.5135818 0.5157282 0.5241139 0.5430940 0.5548257 0.5596752 0.7013376 0.7589445 0.7963947 0.9060482 0.9071527 0.9293428 1.0339799 1.0508911 1.1019305 1.1307805 1.1761945 1.2439976 1.2536324 1.3072062 1.3487824 1.3491071 1.3866733 1.3898478 1.4200778 1.4737675 1.4818122 1.4931128 1.5132843 1.5190298 1.5471013 1.5844487 1.5909963 1.6344171 1.6530582 1.6746866 1.6963216 1.8547701 1.8724998 1.9610691 1.9625177 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15541 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140966 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045861 -6.5045807 -6.5045568 -6.5044654 -5.7619234 -5.7619184 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164507 -1.5158838 -1.5102686 -1.5100800 -1.5090444 -1.5077025 -1.5055598 -1.5046151 -1.5034629 -1.5032694 -1.5027981 -1.5020876 -1.5020714 -1.5018392 -1.5012966 -1.5009764 -1.4996523 -1.4982413 -1.4976376 -1.4964211 -0.3176505 -0.1642853 -0.0728238 -0.0667908 0.1737864 0.2542230 0.3245816 0.3603825 0.4414261 0.4719970 0.4969480 0.4971296 0.5135975 0.5157533 0.5241307 0.5430895 0.5548426 0.5596756 0.7012747 0.7588205 0.7970343 0.9062367 0.9075147 0.9296188 1.0338779 1.0508834 1.1010260 1.1307269 1.1762272 1.2444889 1.2538650 1.3072054 1.3485902 1.3488752 1.3867523 1.3900125 1.4198429 1.4730250 1.4815836 1.4930761 1.5131066 1.5194032 1.5472624 1.5840660 1.5907101 1.6340664 1.6525698 1.6742924 1.6963095 1.8555152 1.8731447 1.9619354 1.9632138 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15428 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140966 -6.5140484 -6.5140461 -6.5119935 -6.5119807 -6.5116797 -6.5116733 -6.5045862 -6.5045807 -6.5045568 -6.5044653 -5.7619234 -5.7619184 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164512 -1.5158830 -1.5102687 -1.5100799 -1.5090455 -1.5077007 -1.5055612 -1.5046146 -1.5034628 -1.5032680 -1.5028000 -1.5020876 -1.5020720 -1.5018406 -1.5012956 -1.5009755 -1.4996535 -1.4982395 -1.4976389 -1.4964208 -0.3177366 -0.1639306 -0.0730466 -0.0668315 0.1737245 0.2541355 0.3250554 0.3600772 0.4414045 0.4716619 0.4969360 0.4971150 0.5136130 0.5157782 0.5241475 0.5430850 0.5548593 0.5596759 0.7012124 0.7586974 0.7976759 0.9064237 0.9078735 0.9298938 1.0337758 1.0508757 1.1001235 1.1306737 1.1762594 1.2449799 1.2540983 1.3072070 1.3483990 1.3486408 1.3868343 1.3901766 1.4196048 1.4722826 1.4813558 1.4930405 1.5129354 1.5197765 1.5474227 1.5836835 1.5904261 1.6337176 1.6520828 1.6738973 1.6962971 1.8562626 1.8737894 1.9628022 1.9639079 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15315 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140966 -6.5140484 -6.5140461 -6.5119936 -6.5119807 -6.5116797 -6.5116733 -6.5045864 -6.5045807 -6.5045567 -6.5044652 -5.7619234 -5.7619184 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164517 -1.5158821 -1.5102688 -1.5100798 -1.5090467 -1.5076989 -1.5055627 -1.5046141 -1.5034626 -1.5032666 -1.5028018 -1.5020876 -1.5020725 -1.5018420 -1.5012945 -1.5009746 -1.4996547 -1.4982377 -1.4976402 -1.4964205 -0.3178220 -0.1635760 -0.0732703 -0.0668720 0.1736626 0.2540499 0.3255296 0.3597731 0.4413789 0.4713284 0.4969241 0.4971006 0.5136285 0.5158029 0.5241646 0.5430806 0.5548759 0.5596762 0.7011506 0.7585752 0.7983195 0.9066092 0.9082291 0.9301677 1.0336737 1.0508681 1.0992233 1.1306210 1.1762912 1.2454706 1.2543325 1.3072110 1.3482087 1.3484040 1.3869191 1.3903402 1.4193636 1.4715401 1.4811287 1.4930061 1.5127708 1.5201495 1.5475822 1.5833012 1.5901443 1.6333708 1.6515972 1.6735016 1.6962845 1.8570123 1.8744339 1.9636695 1.9645997 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15203 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140965 -6.5140484 -6.5140461 -6.5119936 -6.5119807 -6.5116797 -6.5116733 -6.5045865 -6.5045807 -6.5045567 -6.5044651 -5.7619234 -5.7619183 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164522 -1.5158813 -1.5102689 -1.5100797 -1.5090478 -1.5076971 -1.5055642 -1.5046137 -1.5034625 -1.5032652 -1.5028036 -1.5020876 -1.5020730 -1.5018434 -1.5012935 -1.5009737 -1.4996558 -1.4982359 -1.4976415 -1.4964203 -0.3179069 -0.1632215 -0.0734948 -0.0669121 0.1736008 0.2539662 0.3260042 0.3594702 0.4413494 0.4709966 0.4969123 0.4970862 0.5136439 0.5158275 0.5241818 0.5430761 0.5548925 0.5596765 0.7010894 0.7584538 0.7989650 0.9067931 0.9085814 0.9304406 1.0335716 1.0508605 1.0983253 1.1305686 1.1763226 1.2459608 1.2545674 1.3072175 1.3480195 1.3481649 1.3870065 1.3905031 1.4191195 1.4707976 1.4809021 1.4929727 1.5126126 1.5205223 1.5477410 1.5829193 1.5898646 1.6330258 1.6511131 1.6731051 1.6962716 1.8577641 1.8750783 1.9645372 1.9652891 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.15090 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140965 -6.5140484 -6.5140461 -6.5119936 -6.5119807 -6.5116798 -6.5116733 -6.5045866 -6.5045807 -6.5045567 -6.5044650 -5.7619235 -5.7619183 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164527 -1.5158804 -1.5102690 -1.5100796 -1.5090489 -1.5076953 -1.5055656 -1.5046132 -1.5034623 -1.5032638 -1.5028055 -1.5020876 -1.5020735 -1.5018447 -1.5012925 -1.5009728 -1.4996569 -1.4982341 -1.4976428 -1.4964200 -0.3179911 -0.1628671 -0.0737202 -0.0669521 0.1735390 0.2538843 0.3264791 0.3591686 0.4413159 0.4706667 0.4969006 0.4970719 0.5136592 0.5158520 0.5241991 0.5430718 0.5549089 0.5596767 0.7010287 0.7583332 0.7996124 0.9069755 0.9089304 0.9307125 1.0334695 1.0508530 1.0974296 1.1305167 1.1763534 1.2464506 1.2548030 1.3072266 1.3478311 1.3479236 1.3870964 1.3906654 1.4188727 1.4700552 1.4806760 1.4929404 1.5124610 1.5208948 1.5478990 1.5825377 1.5895870 1.6326827 1.6506305 1.6727080 1.6962583 1.8585182 1.8757225 1.9654054 1.9659760 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14977 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140965 -6.5140484 -6.5140461 -6.5119936 -6.5119807 -6.5116798 -6.5116733 -6.5045867 -6.5045808 -6.5045567 -6.5044649 -5.7619235 -5.7619183 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164532 -1.5158796 -1.5102691 -1.5100795 -1.5090500 -1.5076935 -1.5055670 -1.5046127 -1.5034622 -1.5032623 -1.5028073 -1.5020876 -1.5020740 -1.5018461 -1.5012914 -1.5009720 -1.4996581 -1.4982323 -1.4976440 -1.4964197 -0.3180746 -0.1625129 -0.0739463 -0.0669917 0.1734773 0.2538043 0.3269545 0.3588682 0.4412782 0.4703387 0.4968890 0.4970577 0.5136743 0.5158763 0.5242165 0.5430674 0.5549253 0.5596769 0.7009686 0.7582135 0.8002616 0.9071563 0.9092761 0.9309833 1.0333674 1.0508454 1.0965362 1.1304652 1.1763839 1.2469399 1.2550393 1.3072383 1.3476438 1.3476803 1.3871885 1.3908271 1.4186234 1.4693128 1.4804502 1.4929091 1.5123160 1.5212671 1.5480562 1.5821565 1.5893117 1.6323416 1.6501493 1.6723104 1.6962447 1.8592743 1.8763665 1.9662739 1.9666603 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14865 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140965 -6.5140484 -6.5140461 -6.5119936 -6.5119808 -6.5116798 -6.5116733 -6.5045868 -6.5045808 -6.5045567 -6.5044648 -5.7619235 -5.7619183 -3.3037093 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164537 -1.5158787 -1.5102692 -1.5100794 -1.5090511 -1.5076918 -1.5055685 -1.5046123 -1.5034620 -1.5032609 -1.5028091 -1.5020876 -1.5020745 -1.5018475 -1.5012904 -1.5009711 -1.4996592 -1.4982305 -1.4976453 -1.4964195 -0.3181576 -0.1621588 -0.0741733 -0.0670311 0.1734158 0.2537261 0.3274303 0.3585690 0.4412362 0.4700128 0.4968774 0.4970437 0.5136894 0.5159005 0.5242341 0.5430631 0.5549416 0.5596770 0.7009090 0.7580946 0.8009126 0.9073356 0.9096183 0.9312530 1.0332653 1.0508380 1.0956453 1.1304141 1.1764139 1.2474285 1.2552763 1.3072526 1.3474349 1.3474575 1.3872828 1.3909881 1.4183718 1.4685705 1.4802246 1.4928789 1.5121775 1.5216391 1.5482126 1.5817759 1.5890385 1.6320024 1.6496696 1.6719122 1.6962308 1.8600326 1.8770104 1.9671430 1.9673417 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1845.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14752 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140965 -6.5140484 -6.5140462 -6.5119936 -6.5119808 -6.5116798 -6.5116733 -6.5045869 -6.5045808 -6.5045567 -6.5044647 -5.7619235 -5.7619183 -3.3037094 -3.3037000 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164542 -1.5158779 -1.5102693 -1.5100793 -1.5090522 -1.5076900 -1.5055699 -1.5046118 -1.5034619 -1.5032595 -1.5028110 -1.5020876 -1.5020749 -1.5018488 -1.5012894 -1.5009702 -1.4996603 -1.4982288 -1.4976465 -1.4964192 -0.3182399 -0.1618048 -0.0744012 -0.0670702 0.1733543 0.2536497 0.3279064 0.3582712 0.4411898 0.4696892 0.4968660 0.4970297 0.5137044 0.5159245 0.5242517 0.5430588 0.5549578 0.5596771 0.7008499 0.7579766 0.8015655 0.9075134 0.9099571 0.9315217 1.0331632 1.0508305 1.0947569 1.1303634 1.1764434 1.2479164 1.2555140 1.3072697 1.3471876 1.3472722 1.3873790 1.3911484 1.4181180 1.4678284 1.4799991 1.4928497 1.5120455 1.5220108 1.5483682 1.5813958 1.5887674 1.6316651 1.6491914 1.6715135 1.6962166 1.8607929 1.8776541 1.9680124 1.9680201 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14640 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140964 -6.5140484 -6.5140462 -6.5119936 -6.5119808 -6.5116798 -6.5116732 -6.5045870 -6.5045808 -6.5045567 -6.5044646 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164547 -1.5158771 -1.5102694 -1.5100792 -1.5090532 -1.5076883 -1.5055713 -1.5046113 -1.5034618 -1.5032580 -1.5028128 -1.5020876 -1.5020754 -1.5018502 -1.5012884 -1.5009694 -1.4996614 -1.4982270 -1.4976477 -1.4964190 -0.3183216 -0.1614510 -0.0746298 -0.0671091 0.1732929 0.2535751 0.3283830 0.3579746 0.4411389 0.4693680 0.4968546 0.4970158 0.5137192 0.5159484 0.5242695 0.5430545 0.5549739 0.5596772 0.7007913 0.7578594 0.8022200 0.9076897 0.9102924 0.9317892 1.0330611 1.0508231 1.0938710 1.1303131 1.1764725 1.2484036 1.2557523 1.3072895 1.3469385 1.3470879 1.3874770 1.3913080 1.4178624 1.4670864 1.4797736 1.4928215 1.5119201 1.5223822 1.5485230 1.5810163 1.5884985 1.6313298 1.6487148 1.6711144 1.6962020 1.8615553 1.8782977 1.9686955 1.9688823 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14527 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140964 -6.5140483 -6.5140462 -6.5119936 -6.5119808 -6.5116798 -6.5116732 -6.5045871 -6.5045809 -6.5045567 -6.5044645 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164552 -1.5158762 -1.5102695 -1.5100791 -1.5090543 -1.5076866 -1.5055727 -1.5046109 -1.5034616 -1.5032566 -1.5028146 -1.5020876 -1.5020759 -1.5018515 -1.5012874 -1.5009685 -1.4996625 -1.4982253 -1.4976489 -1.4964187 -0.3184027 -0.1610973 -0.0748592 -0.0671477 0.1732315 0.2535023 0.3288599 0.3576793 0.4410835 0.4690492 0.4968433 0.4970020 0.5137340 0.5159721 0.5242873 0.5430502 0.5549898 0.5596772 0.7007333 0.7577431 0.8028763 0.9078644 0.9106241 0.9320556 1.0329590 1.0508158 1.0929878 1.1302633 1.1765012 1.2488900 1.2559912 1.3073121 1.3466876 1.3469046 1.3875766 1.3914669 1.4176051 1.4663445 1.4795479 1.4927944 1.5118012 1.5227533 1.5486770 1.5806376 1.5882317 1.6309964 1.6482397 1.6707149 1.6961871 1.8623196 1.8789411 1.9693676 1.9697526 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14414 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140964 -6.5140483 -6.5140462 -6.5119936 -6.5119808 -6.5116798 -6.5116732 -6.5045872 -6.5045809 -6.5045567 -6.5044644 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164557 -1.5158754 -1.5102695 -1.5100790 -1.5090554 -1.5076849 -1.5055741 -1.5046104 -1.5034615 -1.5032551 -1.5028164 -1.5020876 -1.5020763 -1.5018528 -1.5012864 -1.5009677 -1.4996636 -1.4982235 -1.4976501 -1.4964185 -0.3184832 -0.1607437 -0.0750895 -0.0671860 0.1731703 0.2534312 0.3293372 0.3573853 0.4410234 0.4687331 0.4968321 0.4969883 0.5137486 0.5159957 0.5243052 0.5430460 0.5550057 0.5596773 0.7006759 0.7576276 0.8035343 0.9080376 0.9109522 0.9323210 1.0328569 1.0508085 1.0921072 1.1302139 1.1765294 1.2493755 1.2562307 1.3073377 1.3464352 1.3467223 1.3876775 1.3916250 1.4173464 1.4656028 1.4793220 1.4927682 1.5116888 1.5231240 1.5488301 1.5802596 1.5879671 1.6306650 1.6477662 1.6703150 1.6961717 1.8630859 1.8795843 1.9700363 1.9706233 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14302 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140964 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045873 -6.5045809 -6.5045567 -6.5044642 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565225 -3.2565198 -1.5164562 -1.5158746 -1.5102696 -1.5100789 -1.5090564 -1.5076832 -1.5055755 -1.5046100 -1.5034613 -1.5032537 -1.5028183 -1.5020876 -1.5020768 -1.5018542 -1.5012854 -1.5009668 -1.4996647 -1.4982218 -1.4976513 -1.4964182 -0.3185631 -0.1603904 -0.0753205 -0.0672241 0.1731093 0.2533619 0.3298148 0.3570927 0.4409584 0.4684198 0.4968210 0.4969748 0.5137632 0.5160191 0.5243232 0.5430418 0.5550215 0.5596773 0.7006189 0.7575130 0.8041939 0.9082092 0.9112766 0.9325852 1.0327549 1.0508012 1.0912293 1.1301648 1.1765572 1.2498599 1.2564708 1.3073661 1.3461812 1.3465411 1.3877797 1.3917823 1.4170865 1.4648614 1.4790958 1.4927430 1.5115829 1.5234944 1.5489824 1.5798824 1.5877047 1.6303356 1.6472943 1.6699149 1.6961560 1.8638542 1.8802273 1.9707014 1.9714944 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14189 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140963 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045874 -6.5045809 -6.5045567 -6.5044642 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164566 -1.5158738 -1.5102697 -1.5100788 -1.5090575 -1.5076815 -1.5055768 -1.5046095 -1.5034612 -1.5032522 -1.5028201 -1.5020876 -1.5020772 -1.5018555 -1.5012845 -1.5009660 -1.4996657 -1.4982201 -1.4976525 -1.4964180 -0.3186423 -0.1600372 -0.0755523 -0.0672619 0.1730483 0.2532943 0.3302929 0.3568014 0.4408886 0.4681095 0.4968100 0.4969613 0.5137776 0.5160424 0.5243412 0.5430377 0.5550372 0.5596772 0.7005625 0.7573993 0.8048552 0.9083794 0.9115974 0.9328482 1.0326530 1.0507940 1.0903543 1.1301162 1.1765845 1.2503434 1.2567114 1.3073976 1.3459258 1.3463609 1.3878829 1.3919389 1.4168256 1.4641202 1.4788691 1.4927188 1.5114835 1.5238643 1.5491339 1.5795061 1.5874444 1.6300082 1.6468240 1.6695145 1.6961399 1.8646243 1.8808701 1.9713628 1.9723659 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.14077 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140963 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045875 -6.5045809 -6.5045567 -6.5044641 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164571 -1.5158730 -1.5102698 -1.5100787 -1.5090585 -1.5076798 -1.5055782 -1.5046091 -1.5034610 -1.5032508 -1.5028219 -1.5020876 -1.5020776 -1.5018568 -1.5012835 -1.5009652 -1.4996668 -1.4982183 -1.4976537 -1.4964178 -0.3187209 -0.1596842 -0.0757849 -0.0672994 0.1729874 0.2532285 0.3307713 0.3565114 0.4408137 0.4678022 0.4967991 0.4969479 0.5137920 0.5160655 0.5243593 0.5430335 0.5550528 0.5596772 0.7005066 0.7572864 0.8055180 0.9085480 0.9119143 0.9331101 1.0325511 1.0507868 1.0894821 1.1300680 1.1766114 1.2508256 1.2569525 1.3074322 1.3456689 1.3461818 1.3879870 1.3920946 1.4165640 1.4633792 1.4786419 1.4926955 1.5113905 1.5242339 1.5492845 1.5791308 1.5871862 1.6296827 1.6463553 1.6691139 1.6961234 1.8653962 1.8815128 1.9720203 1.9732379 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13964 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140963 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045876 -6.5045810 -6.5045567 -6.5044640 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164575 -1.5158722 -1.5102699 -1.5100786 -1.5090596 -1.5076781 -1.5055795 -1.5046086 -1.5034609 -1.5032493 -1.5028237 -1.5020876 -1.5020781 -1.5018581 -1.5012825 -1.5009643 -1.4996678 -1.4982166 -1.4976549 -1.4964175 -0.3187989 -0.1593313 -0.0760183 -0.0673366 0.1729267 0.2531643 0.3312500 0.3562229 0.4407337 0.4674981 0.4967882 0.4969346 0.5138062 0.5160884 0.5243775 0.5430294 0.5550683 0.5596771 0.7004513 0.7571743 0.8061823 0.9087151 0.9122275 0.9333708 1.0324493 1.0507796 1.0886129 1.1300202 1.1766378 1.2513067 1.2571941 1.3074699 1.3454109 1.3460038 1.3880916 1.3922494 1.4163019 1.4626386 1.4784140 1.4926731 1.5113039 1.5246031 1.5494343 1.5787564 1.5869302 1.6293593 1.6458883 1.6687131 1.6961065 1.8661700 1.8821552 1.9726738 1.9741102 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13851 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140963 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045877 -6.5045810 -6.5045566 -6.5044639 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164580 -1.5158713 -1.5102699 -1.5100785 -1.5090606 -1.5076765 -1.5055809 -1.5046082 -1.5034607 -1.5032478 -1.5028256 -1.5020876 -1.5020785 -1.5018594 -1.5012816 -1.5009635 -1.4996689 -1.4982149 -1.4976560 -1.4964173 -0.3188763 -0.1589787 -0.0762524 -0.0673736 0.1728661 0.2531019 0.3317291 0.3559357 0.4406484 0.4671973 0.4967775 0.4969214 0.5138203 0.5161113 0.5243957 0.5430254 0.5550838 0.5596770 0.7003964 0.7570631 0.8068482 0.9088807 0.9125367 0.9336304 1.0323475 1.0507725 1.0877467 1.1299728 1.1766638 1.2517864 1.2574362 1.3075108 1.3451516 1.3458268 1.3881968 1.3924034 1.4160396 1.4618983 1.4781855 1.4926517 1.5112237 1.5249719 1.5495832 1.5783831 1.5866763 1.6290379 1.6454229 1.6683123 1.6960893 1.8669456 1.8827974 1.9733232 1.9749829 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13739 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140962 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045878 -6.5045810 -6.5045566 -6.5044638 -5.7619235 -5.7619183 -3.3037094 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164584 -1.5158705 -1.5102700 -1.5100784 -1.5090616 -1.5076748 -1.5055822 -1.5046077 -1.5034606 -1.5032463 -1.5028274 -1.5020876 -1.5020789 -1.5018607 -1.5012806 -1.5009627 -1.4996699 -1.4982133 -1.4976571 -1.4964171 -0.3189530 -0.1586263 -0.0764874 -0.0674103 0.1728056 0.2530411 0.3322086 0.3556499 0.4405578 0.4669001 0.4967668 0.4969084 0.5138344 0.5161339 0.5244139 0.5430213 0.5550991 0.5596768 0.7003421 0.7569528 0.8075155 0.9090448 0.9128420 0.9338887 1.0322459 1.0507655 1.0868835 1.1299258 1.1766894 1.2522648 1.2576788 1.3075550 1.3448911 1.3456509 1.3883021 1.3925565 1.4157773 1.4611584 1.4779562 1.4926312 1.5111498 1.5253402 1.5497312 1.5780109 1.5864246 1.6287185 1.6449593 1.6679113 1.6960716 1.8677229 1.8834394 1.9739682 1.9758560 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13626 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140962 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116732 -6.5045879 -6.5045810 -6.5045566 -6.5044637 -5.7619235 -5.7619183 -3.3037095 -3.3036999 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164589 -1.5158697 -1.5102701 -1.5100783 -1.5090626 -1.5076732 -1.5055835 -1.5046073 -1.5034605 -1.5032449 -1.5028292 -1.5020876 -1.5020793 -1.5018620 -1.5012796 -1.5009619 -1.4996709 -1.4982116 -1.4976583 -1.4964168 -0.3190291 -0.1582740 -0.0767230 -0.0674468 0.1727452 0.2529820 0.3326884 0.3553655 0.4404617 0.4666064 0.4967562 0.4968954 0.5138483 0.5161564 0.5244321 0.5430173 0.5551143 0.5596767 0.7002883 0.7568433 0.8081843 0.9092074 0.9131434 0.9341459 1.0321443 1.0507585 1.0860235 1.1298793 1.1767145 1.2527416 1.2579218 1.3076025 1.3446297 1.3454761 1.3884075 1.3927086 1.4155153 1.4604189 1.4777260 1.4926116 1.5110822 1.5257080 1.5498783 1.5776399 1.5861750 1.6284012 1.6444973 1.6675104 1.6960535 1.8685020 1.8840811 1.9746087 1.9767295 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13514 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140962 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116731 -6.5045880 -6.5045810 -6.5045566 -6.5044636 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164593 -1.5158689 -1.5102701 -1.5100782 -1.5090636 -1.5076715 -1.5055848 -1.5046068 -1.5034603 -1.5032434 -1.5028310 -1.5020876 -1.5020797 -1.5018632 -1.5012787 -1.5009611 -1.4996720 -1.4982099 -1.4976594 -1.4964166 -0.3191046 -0.1579220 -0.0769594 -0.0674829 0.1726851 0.2529245 0.3331685 0.3550826 0.4403600 0.4663165 0.4967457 0.4968825 0.5138621 0.5161788 0.5244504 0.5430133 0.5551294 0.5596765 0.7002350 0.7567347 0.8088545 0.9093685 0.9134407 0.9344018 1.0320428 1.0507515 1.0851666 1.1298331 1.1767392 1.2532169 1.2581652 1.3076535 1.3443673 1.3453024 1.3885126 1.3928598 1.4152539 1.4596798 1.4774949 1.4925929 1.5110209 1.5260753 1.5500246 1.5772701 1.5859275 1.6280859 1.6440371 1.6671094 1.6960350 1.8692827 1.8847226 1.9752445 1.9776033 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13401 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140962 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116731 -6.5045881 -6.5045810 -6.5045566 -6.5044635 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164598 -1.5158681 -1.5102702 -1.5100781 -1.5090646 -1.5076699 -1.5055861 -1.5046064 -1.5034602 -1.5032419 -1.5028329 -1.5020876 -1.5020801 -1.5018645 -1.5012778 -1.5009603 -1.4996730 -1.4982082 -1.4976605 -1.4964164 -0.3191795 -0.1575702 -0.0771966 -0.0675188 0.1726250 0.2528686 0.3336490 0.3548011 0.4402527 0.4660305 0.4967353 0.4968697 0.5138758 0.5162010 0.5244687 0.5430094 0.5551444 0.5596763 0.7001822 0.7566269 0.8095260 0.9095281 0.9137339 0.9346565 1.0319415 1.0507445 1.0843130 1.1297873 1.1767635 1.2536905 1.2584090 1.3077079 1.3441039 1.3451298 1.3886174 1.3930100 1.4149933 1.4589411 1.4772628 1.4925750 1.5109657 1.5264422 1.5501699 1.5769016 1.5856822 1.6277726 1.6435787 1.6667086 1.6960160 1.8700651 1.8853638 1.9758755 1.9784776 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13288 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140961 -6.5140483 -6.5140462 -6.5119937 -6.5119808 -6.5116798 -6.5116731 -6.5045882 -6.5045811 -6.5045566 -6.5044634 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164602 -1.5158673 -1.5102702 -1.5100780 -1.5090656 -1.5076683 -1.5055874 -1.5046059 -1.5034600 -1.5032404 -1.5028347 -1.5020875 -1.5020805 -1.5018658 -1.5012768 -1.5009595 -1.4996740 -1.4982066 -1.4976616 -1.4964162 -0.3192537 -0.1572186 -0.0774345 -0.0675544 0.1725651 0.2528143 0.3341298 0.3545210 0.4401395 0.4657485 0.4967250 0.4968570 0.5138894 0.5162230 0.5244870 0.5430055 0.5551593 0.5596761 0.7001300 0.7565200 0.8101988 0.9096862 0.9140230 0.9349099 1.0318402 1.0507377 1.0834628 1.1297420 1.1767873 1.2541624 1.2586532 1.3077659 1.3438398 1.3449583 1.3887215 1.3931592 1.4147339 1.4582030 1.4770297 1.4925580 1.5109166 1.5268085 1.5503143 1.5765344 1.5854390 1.6274614 1.6431221 1.6663078 1.6959967 1.8708492 1.8860048 1.9765016 1.9793522 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13176 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140961 -6.5140483 -6.5140462 -6.5119938 -6.5119808 -6.5116798 -6.5116731 -6.5045883 -6.5045811 -6.5045566 -6.5044633 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164606 -1.5158665 -1.5102703 -1.5100779 -1.5090666 -1.5076667 -1.5055887 -1.5046055 -1.5034599 -1.5032389 -1.5028365 -1.5020875 -1.5020808 -1.5018670 -1.5012759 -1.5009587 -1.4996750 -1.4982050 -1.4976627 -1.4964160 -0.3193274 -0.1568672 -0.0776731 -0.0675898 0.1725054 0.2527616 0.3346109 0.3542424 0.4400205 0.4654707 0.4967147 0.4968445 0.5139029 0.5162449 0.5245052 0.5430016 0.5551741 0.5596758 0.7000782 0.7564140 0.8108730 0.9098428 0.9143078 0.9351621 1.0317391 1.0507308 1.0826159 1.1296971 1.1768107 1.2546324 1.2588977 1.3078275 1.3435749 1.3447879 1.3888247 1.3933073 1.4144759 1.4574654 1.4767955 1.4925418 1.5108736 1.5271743 1.5504578 1.5761686 1.5851979 1.6271523 1.6426672 1.6659072 1.6959770 1.8716349 1.8866454 1.9771225 1.9802271 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.13063 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140961 -6.5140483 -6.5140462 -6.5119938 -6.5119808 -6.5116798 -6.5116731 -6.5045884 -6.5045811 -6.5045566 -6.5044632 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164610 -1.5158657 -1.5102704 -1.5100778 -1.5090676 -1.5076652 -1.5055899 -1.5046051 -1.5034597 -1.5032374 -1.5028383 -1.5020875 -1.5020812 -1.5018683 -1.5012750 -1.5009579 -1.4996760 -1.4982033 -1.4976637 -1.4964158 -0.3194004 -0.1565161 -0.0779124 -0.0676249 0.1724459 0.2527105 0.3350923 0.3539653 0.4398954 0.4651971 0.4967046 0.4968320 0.5139163 0.5162666 0.5245235 0.5429977 0.5551888 0.5596756 0.7000270 0.7563088 0.8115483 0.9099979 0.9145884 0.9354130 1.0316381 1.0507240 1.0817725 1.1296525 1.1768337 1.2551005 1.2591425 1.3078928 1.3433093 1.3446186 1.3889268 1.3934544 1.4142196 1.4567284 1.4765602 1.4925265 1.5108365 1.5275395 1.5506004 1.5758042 1.5849589 1.6268453 1.6422142 1.6655068 1.6959568 1.8724222 1.8872857 1.9777381 1.9811024 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12950 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140961 -6.5140482 -6.5140462 -6.5119938 -6.5119808 -6.5116798 -6.5116731 -6.5045885 -6.5045811 -6.5045566 -6.5044631 -5.7619235 -5.7619183 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164614 -1.5158650 -1.5102704 -1.5100777 -1.5090685 -1.5076636 -1.5055912 -1.5046046 -1.5034596 -1.5032358 -1.5028401 -1.5020875 -1.5020815 -1.5018695 -1.5012741 -1.5009571 -1.4996769 -1.4982017 -1.4976648 -1.4964156 -0.3194728 -0.1561653 -0.0781525 -0.0676596 0.1723865 0.2526609 0.3355741 0.3536898 0.4397643 0.4649279 0.4966945 0.4968196 0.5139296 0.5162881 0.5245418 0.5429939 0.5552034 0.5596753 0.6999763 0.7562045 0.8122249 0.9101516 0.9148647 0.9356627 1.0315373 1.0507173 1.0809326 1.1296084 1.1768563 1.2555666 1.2593877 1.3079619 1.3430432 1.3444505 1.3890275 1.3936003 1.4139653 1.4559920 1.4763236 1.4925119 1.5108054 1.5279041 1.5507420 1.5754413 1.5847221 1.6265404 1.6417630 1.6651066 1.6959363 1.8732110 1.8879257 1.9783483 1.9819781 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12838 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140960 -6.5140482 -6.5140462 -6.5119938 -6.5119808 -6.5116798 -6.5116731 -6.5045886 -6.5045811 -6.5045566 -6.5044630 -5.7619235 -5.7619182 -3.3037095 -3.3036998 -3.2772287 -3.2772252 -3.2565226 -3.2565198 -1.5164619 -1.5158642 -1.5102705 -1.5100776 -1.5090695 -1.5076620 -1.5055924 -1.5046042 -1.5034595 -1.5032343 -1.5028419 -1.5020875 -1.5020819 -1.5018707 -1.5012732 -1.5009563 -1.4996779 -1.4982001 -1.4976658 -1.4964154 -0.3195445 -0.1558147 -0.0783932 -0.0676942 0.1723273 0.2526129 0.3360562 0.3534157 0.4396270 0.4646632 0.4966845 0.4968073 0.5139427 0.5163095 0.5245600 0.5429901 0.5552179 0.5596750 0.6999261 0.7561010 0.8129027 0.9103037 0.9151366 0.9359110 1.0314366 1.0507106 1.0800964 1.1295647 1.1768784 1.2560304 1.2596331 1.3080348 1.3427764 1.3442835 1.3891266 1.3937451 1.4137134 1.4552563 1.4760859 1.4924982 1.5107801 1.5282681 1.5508827 1.5750799 1.5844874 1.6262376 1.6413137 1.6647068 1.6959153 1.8740013 1.8885653 1.9789528 1.9828542 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12725 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140956 -6.5140479 -6.5140461 -6.5119938 -6.5119808 -6.5116726 -6.5116671 -6.5045829 -6.5045803 -6.5045566 -6.5044628 -5.7619235 -5.7619182 -3.3037094 -3.3036997 -3.2772287 -3.2772244 -3.2565222 -3.2565196 -1.5164185 -1.5158013 -1.5102689 -1.5100775 -1.5090701 -1.5076602 -1.5055731 -1.5045711 -1.5034546 -1.5031720 -1.5027282 -1.5020875 -1.5020819 -1.5018596 -1.5012099 -1.5009491 -1.4996723 -1.4981799 -1.4976537 -1.4964146 -0.3196157 -0.1554639 -0.0786346 -0.0677284 0.1722683 0.2525670 0.3365393 0.3531437 0.4394841 0.4644033 0.4966775 0.4967979 0.5139558 0.5163317 0.5245790 0.5429863 0.5552330 0.5596782 0.6998910 0.7560015 0.8135851 0.9104544 0.9154058 0.9361581 1.0313362 1.0507054 1.0792645 1.1295249 1.1769007 1.2564922 1.2598795 1.3081133 1.3425101 1.3441179 1.3892270 1.3938939 1.4134665 1.4545230 1.4758472 1.4924858 1.5107608 1.5286316 1.5510225 1.5747215 1.5842548 1.6259386 1.6408666 1.6643124 1.6958985 1.8747949 1.8892414 1.9796394 1.9837563 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1743.940 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12613 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140956 -6.5140479 -6.5140461 -6.5119938 -6.5119808 -6.5116726 -6.5116671 -6.5045830 -6.5045804 -6.5045566 -6.5044627 -5.7619235 -5.7619182 -3.3037095 -3.3036997 -3.2772287 -3.2772244 -3.2565222 -3.2565196 -1.5164190 -1.5158006 -1.5102690 -1.5100774 -1.5090710 -1.5076587 -1.5055743 -1.5045707 -1.5034545 -1.5031708 -1.5027300 -1.5020875 -1.5020822 -1.5018609 -1.5012091 -1.5009483 -1.4996733 -1.4981782 -1.4976548 -1.4964144 -0.3196862 -0.1551139 -0.0788768 -0.0677624 0.1722095 0.2525219 0.3370219 0.3528727 0.4393343 0.4641479 0.4966677 0.4967858 0.5139688 0.5163528 0.5245971 0.5429826 0.5552472 0.5596778 0.6998418 0.7558998 0.8142651 0.9106036 0.9156688 0.9364038 1.0312359 1.0506988 1.0784356 1.1294820 1.1769220 1.2569515 1.2601254 1.3081942 1.3422424 1.3439533 1.3893221 1.3940363 1.4132202 1.4537887 1.4756069 1.4924736 1.5107469 1.5289943 1.5511612 1.5743633 1.5840243 1.6256400 1.6404211 1.6639132 1.6958767 1.8755883 1.8898800 1.9802324 1.9846333 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12500 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116732 -6.5116709 -6.5045855 -6.5045833 -6.5045606 -6.5044634 -5.7619235 -5.7619183 -3.3037095 -3.3037003 -3.2772287 -3.2772244 -3.2565222 -3.2565210 -1.5164194 -1.5158002 -1.5102700 -1.5100774 -1.5090943 -1.5077080 -1.5055893 -1.5046582 -1.5035130 -1.5031809 -1.5027321 -1.5021302 -1.5021033 -1.5018810 -1.5012130 -1.5010300 -1.4997194 -1.4981766 -1.4976860 -1.4964143 -0.3197562 -0.1547647 -0.0791199 -0.0677960 0.1721507 0.2524778 0.3375047 0.3526031 0.4391769 0.4638973 0.4966574 0.4967721 0.5139700 0.5163589 0.5246116 0.5429784 0.5552585 0.5596765 0.6997926 0.7557988 0.8149458 0.9107513 0.9159272 0.9366482 1.0311336 1.0506880 1.0776096 1.1294395 1.1769429 1.2573925 1.2603708 1.3082788 1.3419744 1.3437767 1.3894142 1.3941771 1.4129393 1.4530551 1.4753614 1.4924612 1.5107281 1.5293003 1.5512945 1.5739928 1.5837959 1.6253315 1.6399776 1.6635082 1.6958494 1.8762092 1.8905015 1.9808148 1.9855020 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1845.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12387 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116732 -6.5116709 -6.5045856 -6.5045834 -6.5045606 -6.5044633 -5.7619235 -5.7619183 -3.3037096 -3.3037003 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164199 -1.5157995 -1.5102700 -1.5100773 -1.5090952 -1.5077065 -1.5055907 -1.5046581 -1.5035128 -1.5031796 -1.5027339 -1.5021305 -1.5021033 -1.5018823 -1.5012122 -1.5010294 -1.4997203 -1.4981749 -1.4976873 -1.4964141 -0.3198254 -0.1544152 -0.0793634 -0.0678294 0.1720923 0.2524357 0.3379879 0.3523352 0.4390142 0.4636516 0.4966478 0.4967602 0.5139827 0.5163796 0.5246297 0.5429748 0.5552725 0.5596761 0.6997444 0.7556988 0.8156278 0.9108975 0.9161811 0.9368912 1.0310337 1.0506815 1.0767884 1.1293974 1.1769633 1.2578468 1.2606171 1.3083680 1.3417061 1.3436144 1.3895043 1.3943170 1.4126997 1.4523225 1.4751185 1.4924506 1.5107254 1.5296613 1.5514313 1.5736380 1.5835696 1.6250372 1.6395361 1.6631099 1.6958268 1.8770053 1.8911390 1.9813955 1.9863796 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1845.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12275 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116732 -6.5116709 -6.5045856 -6.5045835 -6.5045606 -6.5044632 -5.7619235 -5.7619183 -3.3037096 -3.3037003 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164204 -1.5157988 -1.5102701 -1.5100772 -1.5090961 -1.5077050 -1.5055921 -1.5046581 -1.5035127 -1.5031783 -1.5027357 -1.5021308 -1.5021034 -1.5018837 -1.5012114 -1.5010288 -1.4997212 -1.4981733 -1.4976886 -1.4964139 -0.3198941 -0.1540661 -0.0796075 -0.0678626 0.1720341 0.2523950 0.3384715 0.3520690 0.4388450 0.4634108 0.4966382 0.4967484 0.5139953 0.5164001 0.5246477 0.5429711 0.5552865 0.5596758 0.6996966 0.7555997 0.8163108 0.9110423 0.9164303 0.9371328 1.0309339 1.0506750 1.0759712 1.1293556 1.1769833 1.2582984 1.2608636 1.3084614 1.3414376 1.3434532 1.3895914 1.3944555 1.4124641 1.4515907 1.4748744 1.4924406 1.5107282 1.5300216 1.5515671 1.5732851 1.5833454 1.6247450 1.6390965 1.6627121 1.6958038 1.8778027 1.8917761 1.9819697 1.9872576 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12162 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116732 -6.5116709 -6.5045856 -6.5045836 -6.5045606 -6.5044631 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164208 -1.5157981 -1.5102701 -1.5100771 -1.5090971 -1.5077035 -1.5055934 -1.5046580 -1.5035126 -1.5031770 -1.5027376 -1.5021312 -1.5021034 -1.5018850 -1.5012107 -1.5010282 -1.4997221 -1.4981716 -1.4976899 -1.4964138 -0.3199621 -0.1537172 -0.0798523 -0.0678954 0.1719761 0.2523558 0.3389552 0.3518043 0.4386692 0.4631751 0.4966288 0.4967368 0.5140078 0.5164205 0.5246657 0.5429675 0.5553003 0.5596754 0.6996494 0.7555015 0.8169947 0.9111856 0.9166747 0.9373731 1.0308344 1.0506686 1.0751581 1.1293143 1.1770030 1.2587473 1.2611102 1.3085591 1.3411689 1.3432932 1.3896753 1.3945926 1.4122328 1.4508599 1.4746289 1.4924314 1.5107363 1.5303812 1.5517018 1.5729339 1.5831233 1.6244550 1.6386590 1.6623149 1.6957805 1.8786015 1.8924127 1.9825374 1.9881360 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.12050 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116732 -6.5116709 -6.5045857 -6.5045837 -6.5045606 -6.5044630 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164213 -1.5157974 -1.5102702 -1.5100770 -1.5090980 -1.5077021 -1.5055948 -1.5046580 -1.5035125 -1.5031757 -1.5027394 -1.5021315 -1.5021035 -1.5018863 -1.5012099 -1.5010276 -1.4997230 -1.4981700 -1.4976912 -1.4964136 -0.3200295 -0.1533687 -0.0800977 -0.0679280 0.1719184 0.2523180 0.3394393 0.3515412 0.4384868 0.4629446 0.4966194 0.4967252 0.5140202 0.5164407 0.5246837 0.5429639 0.5553141 0.5596750 0.6996026 0.7554041 0.8176795 0.9113275 0.9169144 0.9376120 1.0307352 1.0506622 1.0743490 1.1292734 1.1770222 1.2591934 1.2613569 1.3086613 1.3409000 1.3431344 1.3897555 1.3947283 1.4120062 1.4501301 1.4743821 1.4924229 1.5107497 1.5307400 1.5518356 1.5725847 1.5829034 1.6241671 1.6382235 1.6619183 1.6957568 1.8794016 1.8930487 1.9830983 1.9890146 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.11937 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140983 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116733 -6.5116709 -6.5045857 -6.5045838 -6.5045606 -6.5044629 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164217 -1.5157967 -1.5102702 -1.5100769 -1.5090989 -1.5077006 -1.5055961 -1.5046580 -1.5035124 -1.5031744 -1.5027412 -1.5021318 -1.5021036 -1.5018877 -1.5012092 -1.5010271 -1.4997239 -1.4981684 -1.4976924 -1.4964134 -0.3200963 -0.1530204 -0.0803438 -0.0679602 0.1718609 0.2522815 0.3399236 0.3512798 0.4382977 0.4627191 0.4966101 0.4967137 0.5140324 0.5164607 0.5247015 0.5429604 0.5553277 0.5596745 0.6995564 0.7553076 0.8183652 0.9114679 0.9171492 0.9378494 1.0306362 1.0506558 1.0735442 1.1292329 1.1770410 1.2596364 1.2616038 1.3087680 1.3406311 1.3429768 1.3898319 1.3948626 1.4117848 1.4494013 1.4741339 1.4924151 1.5107681 1.5310980 1.5519683 1.5722373 1.5826855 1.6238815 1.6377902 1.6615223 1.6957327 1.8802031 1.8936842 1.9836522 1.9898936 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11824 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140982 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116733 -6.5116709 -6.5045857 -6.5045839 -6.5045606 -6.5044629 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164222 -1.5157961 -1.5102702 -1.5100768 -1.5090998 -1.5076991 -1.5055975 -1.5046579 -1.5035122 -1.5031731 -1.5027430 -1.5021321 -1.5021036 -1.5018890 -1.5012084 -1.5010265 -1.4997248 -1.4981668 -1.4976937 -1.4964132 -0.3201624 -0.1526726 -0.0805905 -0.0679922 0.1718036 0.2522465 0.3404082 0.3510201 0.4381020 0.4624989 0.4966009 0.4967024 0.5140446 0.5164806 0.5247194 0.5429569 0.5553413 0.5596741 0.6995106 0.7552120 0.8190516 0.9116069 0.9173791 0.9380854 1.0305374 1.0506495 1.0727436 1.1291928 1.1770595 1.2600764 1.2618507 1.3088793 1.3403622 1.3428204 1.3899041 1.3949953 1.4115687 1.4486737 1.4738843 1.4924080 1.5107916 1.5314552 1.5521000 1.5718920 1.5824697 1.6235980 1.6373589 1.6611271 1.6957083 1.8810058 1.8943191 1.9841991 1.9907729 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11712 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140982 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116733 -6.5116709 -6.5045857 -6.5045840 -6.5045606 -6.5044628 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164226 -1.5157954 -1.5102703 -1.5100767 -1.5091007 -1.5076977 -1.5055988 -1.5046579 -1.5035121 -1.5031718 -1.5027448 -1.5021324 -1.5021037 -1.5018903 -1.5012077 -1.5010260 -1.4997257 -1.4981652 -1.4976949 -1.4964130 -0.3202280 -0.1523251 -0.0808377 -0.0680239 0.1717465 0.2522127 0.3408930 0.3507620 0.4378996 0.4622839 0.4965918 0.4966911 0.5140566 0.5165003 0.5247371 0.5429534 0.5553547 0.5596737 0.6994653 0.7551173 0.8197388 0.9117444 0.9176041 0.9383200 1.0304389 1.0506433 1.0719473 1.1291531 1.1770775 1.2605132 1.2620976 1.3089953 1.3400933 1.3426652 1.3899718 1.3951265 1.4113585 1.4479473 1.4736334 1.4924015 1.5108200 1.5318115 1.5522306 1.5715486 1.5822560 1.6233168 1.6369297 1.6607325 1.6956835 1.8818099 1.8949534 1.9847387 1.9916524 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) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11599 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140982 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116733 -6.5116709 -6.5045858 -6.5045841 -6.5045606 -6.5044627 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164230 -1.5157947 -1.5102703 -1.5100766 -1.5091016 -1.5076963 -1.5056001 -1.5046578 -1.5035120 -1.5031704 -1.5027466 -1.5021326 -1.5021037 -1.5018916 -1.5012070 -1.5010254 -1.4997266 -1.4981636 -1.4976961 -1.4964128 -0.3202929 -0.1519779 -0.0810856 -0.0680554 0.1716897 0.2521803 0.3413781 0.3505056 0.4376906 0.4620742 0.4965828 0.4966799 0.5140686 0.5165199 0.5247548 0.5429499 0.5553680 0.5596732 0.6994205 0.7550234 0.8204267 0.9118804 0.9178241 0.9385532 1.0303407 1.0506371 1.0711555 1.1291137 1.1770951 1.2609467 1.2623446 1.3091160 1.3398245 1.3425112 1.3900347 1.3952560 1.4111544 1.4472221 1.4733812 1.4923957 1.5108533 1.5321670 1.5523601 1.5712074 1.5820443 1.6230378 1.6365027 1.6603388 1.6956584 1.8826152 1.8955870 1.9852709 1.9925323 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11486 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140982 -6.5140516 -6.5140462 -6.5119949 -6.5119829 -6.5116733 -6.5116709 -6.5045858 -6.5045842 -6.5045606 -6.5044626 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164234 -1.5157940 -1.5102703 -1.5100765 -1.5091025 -1.5076949 -1.5056014 -1.5046578 -1.5035119 -1.5031691 -1.5027484 -1.5021329 -1.5021037 -1.5018929 -1.5012063 -1.5010249 -1.4997274 -1.4981620 -1.4976973 -1.4964127 -0.3203572 -0.1516311 -0.0813341 -0.0680865 0.1716332 0.2521492 0.3418634 0.3502509 0.4374748 0.4618698 0.4965738 0.4966689 0.5140804 0.5165392 0.5247724 0.5429465 0.5553812 0.5596728 0.6993762 0.7549304 0.8211153 0.9120151 0.9180389 0.9387849 1.0302427 1.0506309 1.0703681 1.1290748 1.1771124 1.2613767 1.2625916 1.3092416 1.3395558 1.3423585 1.3900925 1.3953838 1.4109569 1.4464982 1.4731277 1.4923905 1.5108912 1.5325215 1.5524886 1.5708682 1.5818348 1.6227610 1.6360779 1.6599458 1.6956329 1.8834217 1.8962199 1.9857955 1.9934125 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11374 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140982 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116733 -6.5116709 -6.5045858 -6.5045842 -6.5045606 -6.5044625 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164239 -1.5157934 -1.5102704 -1.5100764 -1.5091033 -1.5076935 -1.5056027 -1.5046577 -1.5035118 -1.5031678 -1.5027502 -1.5021332 -1.5021038 -1.5018942 -1.5012056 -1.5010243 -1.4997283 -1.4981604 -1.4976985 -1.4964125 -0.3204208 -0.1512847 -0.0815832 -0.0681174 0.1715769 0.2521193 0.3423489 0.3499979 0.4372525 0.4616707 0.4965650 0.4966579 0.5140921 0.5165584 0.5247899 0.5429431 0.5553942 0.5596723 0.6993324 0.7548383 0.8218044 0.9121482 0.9182487 0.9390151 1.0301451 1.0506248 1.0695853 1.1290363 1.1771292 1.2618033 1.2628385 1.3093721 1.3392873 1.3422070 1.3901449 1.3955100 1.4107663 1.4457758 1.4728729 1.4923859 1.5109337 1.5328752 1.5526159 1.5705312 1.5816273 1.6224864 1.6356554 1.6595537 1.6956071 1.8842294 1.8968521 1.9863124 1.9942930 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 572.885 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11261 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140982 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116733 -6.5116709 -6.5045859 -6.5045843 -6.5045606 -6.5044624 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164243 -1.5157927 -1.5102704 -1.5100763 -1.5091042 -1.5076921 -1.5056040 -1.5046577 -1.5035117 -1.5031665 -1.5027520 -1.5021334 -1.5021038 -1.5018955 -1.5012048 -1.5010238 -1.4997291 -1.4981589 -1.4976997 -1.4964123 -0.3204838 -0.1509387 -0.0818328 -0.0681479 0.1715209 0.2520908 0.3428347 0.3497467 0.4370234 0.4614769 0.4965562 0.4966471 0.5141037 0.5165775 0.5248074 0.5429397 0.5554072 0.5596718 0.6992891 0.7547471 0.8224942 0.9122800 0.9184532 0.9392438 1.0300478 1.0506187 1.0688071 1.1289982 1.1771457 1.2622262 1.2630854 1.3095076 1.3390190 1.3420568 1.3901916 1.3956343 1.4105829 1.4450548 1.4726168 1.4923820 1.5109808 1.5332278 1.5527421 1.5701964 1.5814219 1.6222141 1.6352350 1.6591626 1.6955810 1.8850384 1.8974835 1.9868214 1.9951737 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11149 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140982 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116733 -6.5116709 -6.5045859 -6.5045844 -6.5045606 -6.5044623 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164247 -1.5157921 -1.5102704 -1.5100762 -1.5091051 -1.5076907 -1.5056053 -1.5046577 -1.5035115 -1.5031652 -1.5027538 -1.5021337 -1.5021039 -1.5018967 -1.5012041 -1.5010233 -1.4997299 -1.4981573 -1.4977009 -1.4964122 -0.3205463 -0.1505931 -0.0820830 -0.0681782 0.1714652 0.2520634 0.3433207 0.3494972 0.4367878 0.4612884 0.4965475 0.4966363 0.5141152 0.5165963 0.5248247 0.5429364 0.5554201 0.5596714 0.6992462 0.7546567 0.8231845 0.9124103 0.9186525 0.9394710 1.0299507 1.0506127 1.0680336 1.1289605 1.1771618 1.2626453 1.2633323 1.3096482 1.3387510 1.3419078 1.3902323 1.3957567 1.4104071 1.4443353 1.4723595 1.4923786 1.5110322 1.5335795 1.5528672 1.5698639 1.5812186 1.6219441 1.6348170 1.6587724 1.6955546 1.8858485 1.8981141 1.9873224 1.9960547 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.11036 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045859 -6.5045845 -6.5045606 -6.5044623 -5.7619235 -5.7619183 -3.3037096 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164251 -1.5157914 -1.5102704 -1.5100761 -1.5091059 -1.5076893 -1.5056065 -1.5046576 -1.5035114 -1.5031638 -1.5027556 -1.5021339 -1.5021039 -1.5018980 -1.5012034 -1.5010227 -1.4997308 -1.4981558 -1.4977020 -1.4964120 -0.3206080 -0.1502480 -0.0823337 -0.0682082 0.1714098 0.2520373 0.3438068 0.3492494 0.4365456 0.4611051 0.4965389 0.4966257 0.5141266 0.5166150 0.5248420 0.5429331 0.5554328 0.5596709 0.6992039 0.7545673 0.8238752 0.9125392 0.9188465 0.9396966 1.0298541 1.0506068 1.0672650 1.1289231 1.1771775 1.2630606 1.2635790 1.3097939 1.3384834 1.3417601 1.3902667 1.3958773 1.4102393 1.4436174 1.4721009 1.4923759 1.5110878 1.5339301 1.5529912 1.5695337 1.5810173 1.6216763 1.6344012 1.6583831 1.6955279 1.8866597 1.8987439 1.9878152 1.9969360 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10923 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045859 -6.5045846 -6.5045605 -6.5044622 -5.7619236 -5.7619183 -3.3037097 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164255 -1.5157908 -1.5102705 -1.5100760 -1.5091068 -1.5076880 -1.5056078 -1.5046576 -1.5035113 -1.5031625 -1.5027574 -1.5021342 -1.5021040 -1.5018993 -1.5012028 -1.5010222 -1.4997316 -1.4981543 -1.4977032 -1.4964119 -0.3206692 -0.1499032 -0.0825850 -0.0682379 0.1713546 0.2520124 0.3442932 0.3490035 0.4362969 0.4609271 0.4965304 0.4966151 0.5141379 0.5166336 0.5248591 0.5429298 0.5554455 0.5596704 0.6991620 0.7544787 0.8245664 0.9126666 0.9190351 0.9399207 1.0297577 1.0506009 1.0665012 1.1288862 1.1771928 1.2634720 1.2638256 1.3099449 1.3382161 1.3416137 1.3902946 1.3959958 1.4100797 1.4429013 1.4718412 1.4923736 1.5111476 1.5342797 1.5531139 1.5692058 1.5808181 1.6214108 1.6339878 1.6579950 1.6955010 1.8874721 1.8993727 1.9882997 1.9978176 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) : 0.1 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 15 702 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10811 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045860 -6.5045847 -6.5045605 -6.5044621 -5.7619236 -5.7619183 -3.3037097 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164259 -1.5157901 -1.5102705 -1.5100759 -1.5091076 -1.5076866 -1.5056090 -1.5046576 -1.5035112 -1.5031612 -1.5027592 -1.5021344 -1.5021040 -1.5019005 -1.5012021 -1.5010217 -1.4997324 -1.4981527 -1.4977043 -1.4964117 -0.3207297 -0.1495589 -0.0828367 -0.0682674 0.1712998 0.2519887 0.3447798 0.3487593 0.4360418 0.4607543 0.4965220 0.4966047 0.5141491 0.5166519 0.5248762 0.5429266 0.5554580 0.5596699 0.6991206 0.7543910 0.8252580 0.9127926 0.9192183 0.9401433 1.0296618 1.0505950 1.0657424 1.1288497 1.1772078 1.2638792 1.2640721 1.3101012 1.3379492 1.3414685 1.3903156 1.3961123 1.4099287 1.4421870 1.4715802 1.4923720 1.5112115 1.5346282 1.5532355 1.5688803 1.5806210 1.6211476 1.6335767 1.6576079 1.6954737 1.8882856 1.9000007 1.9887757 1.9986995 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10698 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045860 -6.5045848 -6.5045605 -6.5044620 -5.7619236 -5.7619182 -3.3037097 -3.3037002 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164263 -1.5157895 -1.5102705 -1.5100758 -1.5091084 -1.5076853 -1.5056103 -1.5046575 -1.5035111 -1.5031598 -1.5027610 -1.5021346 -1.5021041 -1.5019018 -1.5012014 -1.5010212 -1.4997332 -1.4981512 -1.4977054 -1.4964115 -0.3207896 -0.1492151 -0.0830890 -0.0682965 0.1712453 0.2519661 0.3452665 0.3485170 0.4357802 0.4605867 0.4965137 0.4965944 0.5141601 0.5166701 0.5248932 0.5429234 0.5554704 0.5596694 0.6990796 0.7543041 0.8259499 0.9129172 0.9193960 0.9403643 1.0295662 1.0505892 1.0649886 1.1288135 1.1772224 1.2642823 1.2643183 1.3102629 1.3376828 1.3413246 1.3903296 1.3962267 1.4097866 1.4414745 1.4713182 1.4923709 1.5112793 1.5349756 1.5533559 1.5685573 1.5804259 1.6208867 1.6331681 1.6572220 1.6954462 1.8891001 1.9006277 1.9892431 1.9995816 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10586 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045860 -6.5045849 -6.5045605 -6.5044619 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164267 -1.5157888 -1.5102705 -1.5100757 -1.5091093 -1.5076840 -1.5056115 -1.5046575 -1.5035110 -1.5031585 -1.5027628 -1.5021348 -1.5021041 -1.5019030 -1.5012007 -1.5010207 -1.4997340 -1.4981497 -1.4977066 -1.4964114 -0.3208489 -0.1488717 -0.0833418 -0.0683254 0.1711910 0.2519447 0.3457535 0.3482764 0.4355124 0.4604242 0.4965054 0.4965841 0.5141711 0.5166881 0.5249100 0.5429202 0.5554827 0.5596689 0.6990391 0.7542182 0.8266421 0.9130404 0.9195681 0.9405837 1.0294709 1.0505835 1.0642399 1.1287778 1.1772367 1.2645644 1.2646812 1.3104300 1.3374170 1.3411820 1.3903363 1.3963388 1.4096536 1.4407641 1.4710550 1.4923703 1.5113508 1.5353218 1.5534750 1.5682368 1.5802329 1.6206281 1.6327619 1.6568372 1.6954184 1.8899157 1.9012536 1.9897017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10473 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140981 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045860 -6.5045849 -6.5045605 -6.5044619 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164271 -1.5157882 -1.5102705 -1.5100756 -1.5091101 -1.5076827 -1.5056127 -1.5046575 -1.5035109 -1.5031571 -1.5027645 -1.5021350 -1.5021042 -1.5019043 -1.5012001 -1.5010202 -1.4997347 -1.4981482 -1.4977077 -1.4964112 -0.3209076 -0.1485288 -0.0835951 -0.0683539 0.1711371 0.2519244 0.3462406 0.3480378 0.4352384 0.4602667 0.4964973 0.4965740 0.5141819 0.5167060 0.5249268 0.5429171 0.5554948 0.5596684 0.6989992 0.7541331 0.8273345 0.9131622 0.9197346 0.9408015 1.0293761 1.0505778 1.0634965 1.1287424 1.1772505 1.2648102 1.2650756 1.3106027 1.3371516 1.3410407 1.3903355 1.3964486 1.4095300 1.4400557 1.4707908 1.4923702 1.5114261 1.5356669 1.5535929 1.5679188 1.5800419 1.6203718 1.6323581 1.6564537 1.6953904 1.8907324 1.9018785 1.9901515 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10360 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045861 -6.5045850 -6.5045605 -6.5044618 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164274 -1.5157876 -1.5102705 -1.5100755 -1.5091109 -1.5076814 -1.5056139 -1.5046574 -1.5035107 -1.5031558 -1.5027663 -1.5021352 -1.5021042 -1.5019055 -1.5011994 -1.5010197 -1.4997355 -1.4981468 -1.4977087 -1.4964111 -0.3209656 -0.1481864 -0.0838488 -0.0683822 0.1710835 0.2519052 0.3467278 0.3478010 0.4349582 0.4601142 0.4964892 0.4965640 0.5141927 0.5167237 0.5249434 0.5429140 0.5555069 0.5596679 0.6989596 0.7540490 0.8280270 0.9132825 0.9198955 0.9410176 1.0292817 1.0505722 1.0627583 1.1287075 1.1772641 1.2650557 1.2654656 1.3107810 1.3368869 1.3409007 1.3903270 1.3965561 1.4094160 1.4393496 1.4705256 1.4923707 1.5115049 1.5360107 1.5537096 1.5676034 1.5798530 1.6201179 1.6319568 1.6560715 1.6953622 1.8915501 1.9025023 1.9905923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10248 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045861 -6.5045851 -6.5045605 -6.5044617 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164278 -1.5157869 -1.5102705 -1.5100754 -1.5091117 -1.5076801 -1.5056151 -1.5046574 -1.5035106 -1.5031545 -1.5027681 -1.5021354 -1.5021042 -1.5019067 -1.5011988 -1.5010192 -1.4997363 -1.4981453 -1.4977098 -1.4964110 -0.3210230 -0.1478445 -0.0841030 -0.0684102 0.1710303 0.2518870 0.3472152 0.3475660 0.4346719 0.4599666 0.4964812 0.4965541 0.5142033 0.5167412 0.5249600 0.5429109 0.5555188 0.5596673 0.6989206 0.7539657 0.8287197 0.9134015 0.9200507 0.9412322 1.0291877 1.0505666 1.0620255 1.1286729 1.1772772 1.2653010 1.2658509 1.3109649 1.3366228 1.3407620 1.3903108 1.3966610 1.4093118 1.4386457 1.4702594 1.4923716 1.5115872 1.5363533 1.5538249 1.5672907 1.5796661 1.6198663 1.6315581 1.6556906 1.6953337 1.8923687 1.9031249 1.9910240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10135 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119950 -6.5119829 -6.5116734 -6.5116710 -6.5045861 -6.5045852 -6.5045605 -6.5044616 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164282 -1.5157863 -1.5102705 -1.5100753 -1.5091125 -1.5076788 -1.5056162 -1.5046574 -1.5035105 -1.5031531 -1.5027698 -1.5021356 -1.5021043 -1.5019079 -1.5011981 -1.5010187 -1.4997370 -1.4981438 -1.4977109 -1.4964108 -0.3210798 -0.1475032 -0.0843576 -0.0684378 0.1709774 0.2518699 0.3473330 0.3477027 0.4343798 0.4598238 0.4964733 0.4965443 0.5142138 0.5167585 0.5249764 0.5429078 0.5555307 0.5596668 0.6988820 0.7538833 0.8294124 0.9135190 0.9202001 0.9414451 1.0290941 1.0505610 1.0612981 1.1286387 1.1772901 1.2655459 1.2662316 1.3111546 1.3363594 1.3406246 1.3902866 1.3967634 1.4092176 1.4379444 1.4699923 1.4923730 1.5116728 1.5366946 1.5539389 1.5669807 1.5794813 1.6196171 1.6311619 1.6553111 1.6953050 1.8931884 1.9037463 1.9914464 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.10023 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119951 -6.5119829 -6.5116735 -6.5116710 -6.5045862 -6.5045853 -6.5045605 -6.5044615 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164285 -1.5157857 -1.5102705 -1.5100752 -1.5091132 -1.5076775 -1.5056174 -1.5046573 -1.5035104 -1.5031518 -1.5027716 -1.5021358 -1.5021043 -1.5019091 -1.5011975 -1.5010183 -1.4997378 -1.4981424 -1.4977119 -1.4964107 -0.3211360 -0.1471624 -0.0846126 -0.0684652 0.1709248 0.2518539 0.3471019 0.3481904 0.4340818 0.4596858 0.4964655 0.4965346 0.5142242 0.5167756 0.5249927 0.5429048 0.5555424 0.5596663 0.6988439 0.7538017 0.8301052 0.9136352 0.9203437 0.9416563 1.0290010 1.0505556 1.0605763 1.1286050 1.1773026 1.2657905 1.2666075 1.3113500 1.3360967 1.3404886 1.3902545 1.3968631 1.4091335 1.4372456 1.4697243 1.4923748 1.5117617 1.5370346 1.5540515 1.5666734 1.5792984 1.6193702 1.6307683 1.6549330 1.6952762 1.8940090 1.9043664 1.9918595 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09910 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045862 -6.5045853 -6.5045605 -6.5044615 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772287 -3.2772244 -3.2565223 -3.2565210 -1.5164289 -1.5157851 -1.5102705 -1.5100751 -1.5091140 -1.5076763 -1.5056185 -1.5046573 -1.5035103 -1.5031504 -1.5027733 -1.5021359 -1.5021044 -1.5019103 -1.5011969 -1.5010178 -1.4997385 -1.4981410 -1.4977130 -1.4964105 -0.3211915 -0.1468221 -0.0848680 -0.0684924 0.1708726 0.2518388 0.3468727 0.3486782 0.4337781 0.4595524 0.4964578 0.4965250 0.5142345 0.5167926 0.5250088 0.5429019 0.5555540 0.5596658 0.6988062 0.7537211 0.8307979 0.9137499 0.9204814 0.9418658 1.0289083 1.0505501 1.0598600 1.1285716 1.1773147 1.2660347 1.2669786 1.3115513 1.3358347 1.3403538 1.3902143 1.3969600 1.4090595 1.4365495 1.4694554 1.4923771 1.5118536 1.5373733 1.5541628 1.5663690 1.5791177 1.6191257 1.6303773 1.6545563 1.6952471 1.8948305 1.9049852 1.9922631 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09797 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045862 -6.5045854 -6.5045605 -6.5044614 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164292 -1.5157845 -1.5102705 -1.5100750 -1.5091148 -1.5076750 -1.5056197 -1.5046573 -1.5035102 -1.5031491 -1.5027750 -1.5021361 -1.5021044 -1.5019115 -1.5011962 -1.5010173 -1.4997392 -1.4981395 -1.4977140 -1.4964104 -0.3212464 -0.1464824 -0.0851239 -0.0685192 0.1708207 0.2518248 0.3466454 0.3491661 0.4334688 0.4594236 0.4964502 0.4965155 0.5142446 0.5168094 0.5250249 0.5428989 0.5555655 0.5596652 0.6987691 0.7536414 0.8314904 0.9138633 0.9206131 0.9420737 1.0288161 1.0505447 1.0591495 1.1285386 1.1773265 1.2662785 1.2673447 1.3117584 1.3355736 1.3402204 1.3901660 1.3970539 1.4089958 1.4358562 1.4691858 1.4923799 1.5119485 1.5377105 1.5542726 1.5660674 1.5789389 1.6188836 1.6299890 1.6541812 1.6952179 1.8956530 1.9056026 1.9926572 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09685 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140980 -6.5140516 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045862 -6.5045855 -6.5045605 -6.5044613 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164296 -1.5157839 -1.5102705 -1.5100749 -1.5091155 -1.5076738 -1.5056208 -1.5046573 -1.5035101 -1.5031477 -1.5027768 -1.5021362 -1.5021044 -1.5019127 -1.5011956 -1.5010169 -1.4997399 -1.4981381 -1.4977150 -1.4964103 -0.3213007 -0.1461433 -0.0853801 -0.0685457 0.1707693 0.2518117 0.3464201 0.3496541 0.4331540 0.4592992 0.4964426 0.4965061 0.5142547 0.5168260 0.5250408 0.5428960 0.5555768 0.5596647 0.6987323 0.7535625 0.8321828 0.9139752 0.9207389 0.9422798 1.0287244 1.0505394 1.0584448 1.1285060 1.1773380 1.2665218 1.2677058 1.3119714 1.3353133 1.3400884 1.3901096 1.3971448 1.4089424 1.4351660 1.4689154 1.4923830 1.5120463 1.5380464 1.5543810 1.5657688 1.5787622 1.6186439 1.6296034 1.6538077 1.6951885 1.8964763 1.9062186 1.9930416 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09572 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045863 -6.5045856 -6.5045605 -6.5044612 -5.7619236 -5.7619182 -3.3037097 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164299 -1.5157833 -1.5102705 -1.5100748 -1.5091163 -1.5076726 -1.5056219 -1.5046572 -1.5035099 -1.5031464 -1.5027785 -1.5021364 -1.5021045 -1.5019139 -1.5011950 -1.5010164 -1.4997407 -1.4981367 -1.4977160 -1.4964101 -0.3213544 -0.1458048 -0.0856366 -0.0685719 0.1707181 0.2517996 0.3461968 0.3501422 0.4328339 0.4591792 0.4964352 0.4964968 0.5142646 0.5168425 0.5250566 0.5428931 0.5555880 0.5596642 0.6986961 0.7534846 0.8328750 0.9140858 0.9208587 0.9424842 1.0286332 1.0505342 1.0577459 1.1284738 1.1773492 1.2667647 1.2680618 1.3121904 1.3350539 1.3399577 1.3900453 1.3972326 1.4088992 1.4344789 1.4686443 1.4923866 1.5121469 1.5383807 1.5544879 1.5654732 1.5785875 1.6184066 1.6292205 1.6534358 1.6951590 1.8973006 1.9068331 1.9934163 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09459 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045863 -6.5045856 -6.5045605 -6.5044612 -5.7619236 -5.7619182 -3.3037098 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164303 -1.5157827 -1.5102704 -1.5100747 -1.5091170 -1.5076714 -1.5056230 -1.5046572 -1.5035098 -1.5031450 -1.5027802 -1.5021365 -1.5021045 -1.5019151 -1.5011944 -1.5010160 -1.4997413 -1.4981353 -1.4977170 -1.4964100 -0.3214074 -0.1454670 -0.0858935 -0.0685978 0.1706674 0.2517883 0.3459755 0.3506303 0.4325086 0.4590635 0.4964278 0.4964876 0.5142745 0.5168587 0.5250722 0.5428903 0.5555992 0.5596636 0.6986603 0.7534075 0.8335669 0.9141950 0.9209724 0.9426868 1.0285425 1.0505289 1.0570530 1.1284419 1.1773600 1.2670070 1.2684125 1.3124154 1.3347954 1.3398283 1.3899730 1.3973170 1.4088662 1.4337951 1.4683726 1.4923905 1.5122501 1.5387136 1.5545932 1.5651807 1.5784149 1.6181717 1.6288403 1.6530656 1.6951294 1.8981257 1.9074460 1.9937811 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09347 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045863 -6.5045857 -6.5045605 -6.5044611 -5.7619236 -5.7619182 -3.3037098 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164306 -1.5157821 -1.5102704 -1.5100746 -1.5091178 -1.5076702 -1.5056241 -1.5046572 -1.5035097 -1.5031437 -1.5027820 -1.5021366 -1.5021045 -1.5019162 -1.5011938 -1.5010155 -1.4997420 -1.4981339 -1.4977180 -1.4964099 -0.3214598 -0.1451298 -0.0861507 -0.0686235 0.1706171 0.2517780 0.3457562 0.3511186 0.4321781 0.4589519 0.4964205 0.4964786 0.5142842 0.5168748 0.5250877 0.5428874 0.5556102 0.5596631 0.6986249 0.7533313 0.8342584 0.9143027 0.9210799 0.9428877 1.0284523 1.0505238 1.0563661 1.1284105 1.1773706 1.2672488 1.2687580 1.3126463 1.3345378 1.3397003 1.3898930 1.3973980 1.4088434 1.4331149 1.4681004 1.4923949 1.5123558 1.5390449 1.5546969 1.5648913 1.5782442 1.6179393 1.6284630 1.6526971 1.6950996 1.8989516 1.9080573 1.9941360 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09234 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045863 -6.5045858 -6.5045605 -6.5044610 -5.7619236 -5.7619182 -3.3037098 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164309 -1.5157815 -1.5102704 -1.5100745 -1.5091185 -1.5076690 -1.5056252 -1.5046572 -1.5035096 -1.5031423 -1.5027837 -1.5021367 -1.5021046 -1.5019174 -1.5011932 -1.5010151 -1.4997427 -1.4981326 -1.4977189 -1.4964098 -0.3215116 -0.1447932 -0.0864082 -0.0686488 0.1705671 0.2517686 0.3455390 0.3516069 0.4318427 0.4588444 0.4964133 0.4964696 0.5142938 0.5168907 0.5251031 0.5428847 0.5556210 0.5596626 0.6985901 0.7532560 0.8349495 0.9144092 0.9211813 0.9430868 1.0283627 1.0505187 1.0556853 1.1283795 1.1773808 1.2674900 1.2690982 1.3128833 1.3342813 1.3395737 1.3898053 1.3974753 1.4088305 1.4324383 1.4678276 1.4923996 1.5124639 1.5393746 1.5547990 1.5646052 1.5780756 1.6177093 1.6280885 1.6523304 1.6950697 1.8997783 1.9086669 1.9944810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09122 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045864 -6.5045859 -6.5045604 -6.5044609 -5.7619236 -5.7619182 -3.3037098 -3.3037001 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164312 -1.5157809 -1.5102704 -1.5100744 -1.5091192 -1.5076679 -1.5056263 -1.5046571 -1.5035095 -1.5031410 -1.5027854 -1.5021369 -1.5021046 -1.5019185 -1.5011927 -1.5010146 -1.4997434 -1.4981312 -1.4977199 -1.4964097 -0.3215628 -0.1444574 -0.0866660 -0.0686739 0.1705176 0.2517600 0.3453237 0.3520952 0.4315025 0.4587408 0.4964062 0.4964607 0.5143033 0.5169065 0.5251184 0.5428819 0.5556318 0.5596620 0.6985556 0.7531816 0.8356401 0.9145142 0.9212765 0.9432840 1.0282736 1.0505136 1.0550107 1.1283488 1.1773907 1.2677306 1.2694330 1.3131264 1.3340258 1.3394484 1.3897102 1.3975489 1.4088275 1.4317657 1.4675543 1.4924046 1.5125743 1.5397027 1.5548993 1.5643224 1.5779090 1.6174817 1.6277169 1.6519655 1.6950398 1.9006059 1.9092747 1.9948159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.09009 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140979 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116735 -6.5116710 -6.5045864 -6.5045859 -6.5045604 -6.5044609 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164316 -1.5157803 -1.5102703 -1.5100743 -1.5091199 -1.5076667 -1.5056273 -1.5046571 -1.5035094 -1.5031396 -1.5027871 -1.5021370 -1.5021046 -1.5019197 -1.5011921 -1.5010142 -1.4997440 -1.4981299 -1.4977208 -1.4964095 -0.3216133 -0.1441222 -0.0869240 -0.0686986 0.1704684 0.2517523 0.3451106 0.3525835 0.4311576 0.4586410 0.4963992 0.4964520 0.5143127 0.5169220 0.5251335 0.5428792 0.5556424 0.5596615 0.6985217 0.7531081 0.8363301 0.9146178 0.9213654 0.9434795 1.0281851 1.0505086 1.0543424 1.1283185 1.1774003 1.2679705 1.2697623 1.3133755 1.3337714 1.3393245 1.3896078 1.3976184 1.4088342 1.4310972 1.4672806 1.4924100 1.5126869 1.5400291 1.5549979 1.5640430 1.5777444 1.6172566 1.6273482 1.6516025 1.6950097 1.9014342 1.9098808 1.9951408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08896 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140978 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116736 -6.5116711 -6.5045864 -6.5045860 -6.5045604 -6.5044608 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164319 -1.5157797 -1.5102703 -1.5100742 -1.5091206 -1.5076656 -1.5056284 -1.5046571 -1.5035093 -1.5031383 -1.5027888 -1.5021370 -1.5021047 -1.5019208 -1.5011915 -1.5010138 -1.4997447 -1.4981285 -1.4977217 -1.4964094 -0.3216632 -0.1437878 -0.0871823 -0.0687231 0.1704197 0.2517454 0.3448995 0.3530719 0.4308081 0.4585449 0.4963922 0.4964433 0.5143219 0.5169374 0.5251484 0.5428765 0.5556530 0.5596610 0.6984882 0.7530355 0.8370195 0.9147201 0.9214480 0.9436732 1.0280971 1.0505037 1.0536805 1.1282887 1.1774096 1.2682098 1.2700862 1.3136306 1.3335181 1.3392020 1.3894984 1.3976839 1.4088503 1.4304331 1.4670066 1.4924158 1.5128016 1.5403538 1.5550946 1.5637672 1.5775818 1.6170339 1.6269825 1.6512414 1.6949796 1.9022633 1.9104849 1.9954555 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08784 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140978 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116736 -6.5116711 -6.5045864 -6.5045861 -6.5045604 -6.5044607 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565223 -3.2565210 -1.5164322 -1.5157791 -1.5102703 -1.5100741 -1.5091213 -1.5076645 -1.5056294 -1.5046571 -1.5035092 -1.5031369 -1.5027905 -1.5021371 -1.5021047 -1.5019220 -1.5011909 -1.5010134 -1.4997453 -1.4981272 -1.4977226 -1.4964093 -0.3217125 -0.1434541 -0.0874408 -0.0687473 0.1703714 0.2517393 0.3446905 0.3535603 0.4304542 0.4584525 0.4963854 0.4964348 0.5143311 0.5169526 0.5251632 0.5428738 0.5556634 0.5596604 0.6984551 0.7529638 0.8377082 0.9148210 0.9215243 0.9438650 1.0280098 1.0504988 1.0530250 1.1282592 1.1774186 1.2684483 1.2704045 1.3138918 1.3332660 1.3390809 1.3893822 1.3977449 1.4088757 1.4297735 1.4667323 1.4924218 1.5129182 1.5406767 1.5551893 1.5634950 1.5774212 1.6168138 1.6266197 1.6508823 1.6949494 1.9030931 1.9110870 1.9957601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.020 566.725 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08671 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140978 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116736 -6.5116711 -6.5045864 -6.5045861 -6.5045604 -6.5044607 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164325 -1.5157785 -1.5102702 -1.5100740 -1.5091220 -1.5076633 -1.5056304 -1.5046570 -1.5035091 -1.5031356 -1.5027922 -1.5021372 -1.5021047 -1.5019231 -1.5011904 -1.5010130 -1.4997460 -1.4981259 -1.4977235 -1.4964092 -0.3217611 -0.1431212 -0.0876995 -0.0687711 0.1703235 0.2517339 0.3444836 0.3540486 0.4300960 0.4583635 0.4963786 0.4964263 0.5143401 0.5169676 0.5251779 0.5428712 0.5556736 0.5596599 0.6984225 0.7528930 0.8383961 0.9149206 0.9215942 0.9440549 1.0279230 1.0504940 1.0523760 1.1282301 1.1774273 1.2686861 1.2707172 1.3141591 1.3330150 1.3389612 1.3892596 1.3978014 1.4089100 1.4291188 1.4664577 1.4924281 1.5130367 1.5409979 1.5552820 1.5632265 1.5772626 1.6165961 1.6262600 1.6505253 1.6949192 1.9039237 1.9116871 1.9960544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08559 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140978 -6.5140517 -6.5140462 -6.5119951 -6.5119830 -6.5116736 -6.5116711 -6.5045865 -6.5045862 -6.5045604 -6.5044606 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164328 -1.5157780 -1.5102702 -1.5100739 -1.5091227 -1.5076622 -1.5056315 -1.5046570 -1.5035089 -1.5031342 -1.5027938 -1.5021373 -1.5021048 -1.5019242 -1.5011898 -1.5010125 -1.4997466 -1.4981246 -1.4977244 -1.4964091 -0.3218092 -0.1427891 -0.0879583 -0.0687947 0.1702760 0.2517294 0.3442789 0.3545370 0.4297336 0.4582780 0.4963720 0.4964180 0.5143491 0.5169824 0.5251924 0.5428686 0.5556838 0.5596594 0.6983903 0.7528230 0.8390832 0.9150188 0.9216578 0.9442430 1.0278369 1.0504892 1.0517337 1.1282014 1.1774358 1.2689230 1.2710242 1.3144323 1.3327653 1.3388429 1.3891308 1.3978530 1.4089531 1.4284692 1.4661830 1.4924348 1.5131569 1.5413172 1.5553724 1.5629619 1.5771060 1.6163809 1.6259033 1.6501704 1.6948890 1.9047549 1.9122851 1.9963386 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) : 0.1 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 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08446 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140978 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045865 -6.5045863 -6.5045604 -6.5044605 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164331 -1.5157774 -1.5102702 -1.5100738 -1.5091234 -1.5076612 -1.5056325 -1.5046570 -1.5035088 -1.5031329 -1.5027955 -1.5021373 -1.5021048 -1.5019253 -1.5011893 -1.5010121 -1.4997472 -1.4981233 -1.4977253 -1.4964090 -0.3218566 -0.1424578 -0.0882173 -0.0688180 0.1702290 0.2517255 0.3440763 0.3550253 0.4293672 0.4581957 0.4963654 0.4964098 0.5143579 0.5169971 0.5252067 0.5428661 0.5556938 0.5596589 0.6983586 0.7527540 0.8397693 0.9151156 0.9217148 0.9444291 1.0277514 1.0504845 1.0510981 1.1281730 1.1774439 1.2691592 1.2713256 1.3147115 1.3325169 1.3387260 1.3889961 1.3978997 1.4090046 1.4278250 1.4659082 1.4924417 1.5132787 1.5416345 1.5554606 1.5627014 1.5769514 1.6161683 1.6255498 1.6498176 1.6948587 1.9055868 1.9128809 1.9966125 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08333 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140978 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045865 -6.5045863 -6.5045604 -6.5044605 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164334 -1.5157768 -1.5102701 -1.5100737 -1.5091241 -1.5076601 -1.5056334 -1.5046570 -1.5035087 -1.5031315 -1.5027972 -1.5021374 -1.5021048 -1.5019264 -1.5011888 -1.5010117 -1.4997478 -1.4981220 -1.4977261 -1.4964089 -0.3219033 -0.1421273 -0.0884764 -0.0688409 0.1701825 0.2517223 0.3438759 0.3555135 0.4289969 0.4581166 0.4963589 0.4964017 0.5143666 0.5170115 0.5252209 0.5428636 0.5557037 0.5596583 0.6983274 0.7526859 0.8404544 0.9152111 0.9217655 0.9446134 1.0276666 1.0504692 1.0504799 1.1281451 1.1774518 1.2693944 1.2716213 1.3149967 1.3322698 1.3386105 1.3888559 1.3979409 1.4090643 1.4271865 1.4656333 1.4924489 1.5134021 1.5419500 1.5555463 1.5624451 1.5767988 1.6159581 1.6251994 1.6494671 1.6948285 1.9064194 1.9134744 1.9968762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08221 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045865 -6.5045864 -6.5045604 -6.5044604 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164336 -1.5157763 -1.5102701 -1.5100736 -1.5091247 -1.5076590 -1.5056344 -1.5046570 -1.5035086 -1.5031302 -1.5027988 -1.5021374 -1.5021049 -1.5019275 -1.5011882 -1.5010113 -1.4997484 -1.4981207 -1.4977270 -1.4964088 -0.3219495 -0.1417977 -0.0887356 -0.0688636 0.1701364 0.2517199 0.3436776 0.3560017 0.4286229 0.4580406 0.4963525 0.4963937 0.5143752 0.5170258 0.5252350 0.5428611 0.5557135 0.5596578 0.6982966 0.7526187 0.8411384 0.9153052 0.9218096 0.9447957 1.0275824 1.0498472 1.0504753 1.1281175 1.1774594 1.2696287 1.2719113 1.3152878 1.3320241 1.3384964 1.3887104 1.3979766 1.4091317 1.4265541 1.4653585 1.4924563 1.5135268 1.5422634 1.5556293 1.5621933 1.5766482 1.6157505 1.6248522 1.6491188 1.6947983 1.9072526 1.9140655 1.9971296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2096.657 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08108 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045866 -6.5045865 -6.5045604 -6.5044603 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164339 -1.5157757 -1.5102700 -1.5100735 -1.5091254 -1.5076580 -1.5056354 -1.5046570 -1.5035085 -1.5031288 -1.5028005 -1.5021375 -1.5021049 -1.5019286 -1.5011877 -1.5010110 -1.4997490 -1.4981194 -1.4977278 -1.4964087 -0.3219950 -0.1414690 -0.0889949 -0.0688860 0.1700907 0.2517181 0.3434816 0.3564898 0.4282452 0.4579675 0.4963461 0.4963858 0.5143837 0.5170399 0.5252489 0.5428586 0.5557231 0.5596573 0.6982662 0.7525523 0.8418213 0.9153979 0.9218473 0.9449760 1.0274989 1.0492321 1.0504707 1.1280904 1.1774668 1.2698621 1.2721956 1.3155848 1.3317798 1.3383837 1.3885601 1.3980064 1.4092067 1.4259281 1.4650837 1.4924640 1.5136529 1.5425748 1.5557095 1.5619461 1.5764996 1.6155455 1.6245082 1.6487728 1.6947680 1.9080865 1.9146542 1.9973729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.07995 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045866 -6.5045865 -6.5045604 -6.5044603 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164342 -1.5157751 -1.5102700 -1.5100734 -1.5091260 -1.5076569 -1.5056363 -1.5046569 -1.5035084 -1.5031275 -1.5028021 -1.5021375 -1.5021049 -1.5019297 -1.5011872 -1.5010106 -1.4997496 -1.4981182 -1.4977286 -1.4964086 -0.3220399 -0.1411413 -0.0892542 -0.0689081 0.1700455 0.2517169 0.3432877 0.3569777 0.4278640 0.4578973 0.4963399 0.4963780 0.5143920 0.5170538 0.5252626 0.5428562 0.5557327 0.5596568 0.6982363 0.7524869 0.8425028 0.9154893 0.9218784 0.9451544 1.0274161 1.0486241 1.0504662 1.1280636 1.1774739 1.2700944 1.2724742 1.3158876 1.3315369 1.3382724 1.3884052 1.3980301 1.4092889 1.4253088 1.4648091 1.4924719 1.5137801 1.5428842 1.5557866 1.5617038 1.5763530 1.6153430 1.6241674 1.6484293 1.6947379 1.9089209 1.9152403 1.9976060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07883 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045866 -6.5045866 -6.5045604 -6.5044602 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164345 -1.5157746 -1.5102699 -1.5100733 -1.5091266 -1.5076559 -1.5056373 -1.5046569 -1.5035083 -1.5031261 -1.5028038 -1.5021375 -1.5021049 -1.5019308 -1.5011867 -1.5010102 -1.4997502 -1.4981169 -1.4977294 -1.4964085 -0.3220842 -0.1408144 -0.0895135 -0.0689298 0.1700008 0.2517164 0.3430961 0.3574656 0.4274794 0.4578299 0.4963337 0.4963703 0.5144003 0.5170676 0.5252762 0.5428538 0.5557421 0.5596563 0.6982068 0.7524224 0.8431831 0.9155794 0.9219029 0.9453308 1.0273340 1.0480231 1.0504618 1.1280372 1.1774807 1.2703257 1.2727470 1.3161960 1.3312954 1.3381626 1.3882461 1.3980471 1.4093779 1.4246966 1.4645347 1.4924800 1.5139085 1.5431913 1.5558603 1.5614668 1.5762084 1.6151430 1.6238300 1.6480882 1.6947078 1.9097559 1.9158238 1.9978289 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07770 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045867 -6.5045866 -6.5045604 -6.5044601 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164347 -1.5157740 -1.5102699 -1.5100732 -1.5091273 -1.5076549 -1.5056382 -1.5046569 -1.5035082 -1.5031248 -1.5028054 -1.5021375 -1.5021050 -1.5019318 -1.5011862 -1.5010098 -1.4997507 -1.4981157 -1.4977302 -1.4964084 -0.3221278 -0.1404886 -0.0897728 -0.0689513 0.1699566 0.2517165 0.3429067 0.3579533 0.4270916 0.4577652 0.4963277 0.4963627 0.5144084 0.5170811 0.5252896 0.5428514 0.5557514 0.5596557 0.6981778 0.7523587 0.8438619 0.9156681 0.9219209 0.9455052 1.0272527 1.0474294 1.0504574 1.1280111 1.1774873 1.2705559 1.2730141 1.3165102 1.3310555 1.3380543 1.3880831 1.3980573 1.4094735 1.4240920 1.4642606 1.4924883 1.5140378 1.5434963 1.5559302 1.5612353 1.5760658 1.6149456 1.6234960 1.6477496 1.6946777 1.9105915 1.9164045 1.9980418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07658 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140977 -6.5140517 -6.5140462 -6.5119952 -6.5119830 -6.5116736 -6.5116711 -6.5045867 -6.5045866 -6.5045604 -6.5044601 -5.7619236 -5.7619182 -3.3037098 -3.3037000 -3.2772286 -3.2772244 -3.2565224 -3.2565210 -1.5164350 -1.5157735 -1.5102698 -1.5100731 -1.5091279 -1.5076539 -1.5056391 -1.5046569 -1.5035081 -1.5031234 -1.5028070 -1.5021375 -1.5021050 -1.5019329 -1.5011857 -1.5010095 -1.4997513 -1.4981145 -1.4977310 -1.4964083 -0.3221708 -0.1401638 -0.0900321 -0.0689725 0.1699128 0.2517171 0.3427196 0.3584408 0.4267007 0.4577030 0.4963217 0.4963552 0.5144164 0.5170945 0.5253028 0.5428491 0.5557605 0.5596552 0.6981492 0.7522960 0.8445391 0.9157555 0.9219324 0.9456776 1.0271721 1.0468429 1.0504531 1.1279855 1.1774937 1.2707850 1.2732754 1.3168299 1.3308172 1.3379473 1.3879166 1.3980603 1.4095753 1.4234954 1.4639869 1.4924968 1.5141680 1.5437990 1.5559960 1.5610099 1.5759251 1.6147508 1.6231653 1.6474136 1.6946478 1.9114276 1.9169824 1.9982446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07545 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116739 -6.5116728 -6.5045875 -6.5045873 -6.5045627 -6.5044626 -5.7619237 -5.7619182 -3.3037099 -3.3037000 -3.2772295 -3.2772244 -3.2565224 -3.2565214 -1.5164410 -1.5157810 -1.5102697 -1.5101059 -1.5091285 -1.5076529 -1.5056400 -1.5046569 -1.5035083 -1.5031286 -1.5028276 -1.5021375 -1.5021074 -1.5019339 -1.5011852 -1.5010091 -1.4997529 -1.4981323 -1.4978386 -1.4964163 -0.3222132 -0.1398401 -0.0902927 -0.0689934 0.1698695 0.2517183 0.3425347 0.3589274 0.4263059 0.4576432 0.4963158 0.4963478 0.5144243 0.5171077 0.5253046 0.5428440 0.5557662 0.5596547 0.6981210 0.7522342 0.8452140 0.9158406 0.9219351 0.9458480 1.0270922 1.0462623 1.0504489 1.1279602 1.1774994 1.2710124 1.2735310 1.3171538 1.3305762 1.3378418 1.3877437 1.3980556 1.4096805 1.4229072 1.4637132 1.4925055 1.5142923 1.5440994 1.5560553 1.5607680 1.5757638 1.6145586 1.6228057 1.6470802 1.6945957 1.9122642 1.9174020 1.9984129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.020 569.958 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07432 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116739 -6.5116728 -6.5045875 -6.5045874 -6.5045627 -6.5044625 -5.7619237 -5.7619182 -3.3037099 -3.3037000 -3.2772295 -3.2772244 -3.2565224 -3.2565214 -1.5164413 -1.5157805 -1.5102697 -1.5101058 -1.5091291 -1.5076520 -1.5056409 -1.5046569 -1.5035082 -1.5031272 -1.5028293 -1.5021375 -1.5021074 -1.5019350 -1.5011847 -1.5010087 -1.4997534 -1.4981313 -1.4978394 -1.4964162 -0.3222550 -0.1395174 -0.0905517 -0.0690140 0.1698268 0.2517200 0.3423522 0.3594145 0.4259091 0.4575859 0.4963100 0.4963406 0.5144321 0.5171207 0.5253175 0.5428417 0.5557751 0.5596542 0.6980932 0.7521733 0.8458878 0.9159253 0.9219334 0.9460163 1.0270131 1.0456905 1.0504447 1.1279353 1.1775052 1.2712391 1.2737810 1.3174844 1.3303411 1.3377378 1.3875710 1.3980429 1.4097938 1.4223279 1.4634404 1.4925143 1.5144239 1.5443975 1.5561111 1.5605565 1.5756271 1.6143690 1.6224819 1.6467495 1.6945661 1.9131013 1.9179737 1.9985955 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.07320 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116739 -6.5116728 -6.5045875 -6.5045875 -6.5045626 -6.5044625 -5.7619237 -5.7619182 -3.3037099 -3.3037000 -3.2772295 -3.2772244 -3.2565224 -3.2565214 -1.5164415 -1.5157800 -1.5102696 -1.5101057 -1.5091297 -1.5076510 -1.5056418 -1.5046568 -1.5035081 -1.5031258 -1.5028311 -1.5021375 -1.5021075 -1.5019360 -1.5011842 -1.5010084 -1.4997539 -1.4981302 -1.4978401 -1.4964161 -0.3222961 -0.1391958 -0.0908106 -0.0690342 0.1697845 0.2517223 0.3421720 0.3599014 0.4255095 0.4575310 0.4963043 0.4963334 0.5144398 0.5171335 0.5253302 0.5428395 0.5557839 0.5596537 0.6980660 0.7521133 0.8465599 0.9160087 0.9219252 0.9461825 1.0269347 1.0451262 1.0504406 1.1279108 1.1775109 1.2714644 1.2740252 1.3178203 1.3301078 1.3376352 1.3873957 1.3980217 1.4099124 1.4217580 1.4631682 1.4925233 1.5145561 1.5446932 1.5561610 1.5603527 1.5754924 1.6141820 1.6221617 1.6464215 1.6945367 1.9139389 1.9185423 1.9987683 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.07207 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116739 -6.5116728 -6.5045876 -6.5045875 -6.5045626 -6.5044624 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772295 -3.2772244 -3.2565225 -3.2565214 -1.5164418 -1.5157795 -1.5102695 -1.5101056 -1.5091303 -1.5076501 -1.5056426 -1.5046568 -1.5035080 -1.5031244 -1.5028329 -1.5021375 -1.5021075 -1.5019371 -1.5011838 -1.5010080 -1.4997544 -1.4981292 -1.4978408 -1.4964161 -0.3223367 -0.1388754 -0.0910693 -0.0690542 0.1697428 0.2517251 0.3419941 0.3603881 0.4251073 0.4574782 0.4962987 0.4963264 0.5144474 0.5171461 0.5253428 0.5428373 0.5557925 0.5596532 0.6980391 0.7520541 0.8472299 0.9160907 0.9219104 0.9463466 1.0268572 1.0445694 1.0504365 1.1278867 1.1775163 1.2716884 1.2742639 1.3181613 1.3298762 1.3375341 1.3872181 1.3979916 1.4100359 1.4211980 1.4628967 1.4925325 1.5146888 1.5449864 1.5562044 1.5601574 1.5753596 1.6139976 1.6218450 1.6460964 1.6945074 1.9147769 1.9191077 1.9989314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.07095 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116739 -6.5116728 -6.5045876 -6.5045876 -6.5045626 -6.5044624 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772295 -3.2772244 -3.2565225 -3.2565214 -1.5164421 -1.5157790 -1.5102695 -1.5101056 -1.5091309 -1.5076491 -1.5056435 -1.5046568 -1.5035079 -1.5031230 -1.5028346 -1.5021375 -1.5021076 -1.5019381 -1.5011833 -1.5010077 -1.4997549 -1.4981281 -1.4978414 -1.4964160 -0.3223765 -0.1385563 -0.0913277 -0.0690739 0.1697015 0.2517283 0.3418186 0.3608744 0.4247025 0.4574276 0.4962931 0.4963194 0.5144548 0.5171585 0.5253552 0.5428352 0.5558010 0.5596527 0.6980127 0.7519959 0.8478980 0.9161715 0.9218892 0.9465087 1.0267805 1.0440202 1.0504325 1.1278630 1.1775215 1.2719110 1.2744969 1.3185074 1.3296463 1.3374345 1.3870386 1.3979521 1.4101641 1.4206484 1.4626259 1.4925418 1.5148218 1.5452770 1.5562402 1.5599716 1.5752289 1.6138159 1.6215320 1.6457741 1.6944783 1.9156153 1.9196697 1.9990848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06982 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140976 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116728 -6.5116724 -6.5045876 -6.5045852 -6.5045624 -6.5044623 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164364 -1.5157785 -1.5102694 -1.5101053 -1.5091314 -1.5076482 -1.5056443 -1.5046568 -1.5034973 -1.5031217 -1.5028364 -1.5021374 -1.5021074 -1.5019391 -1.5011829 -1.5010074 -1.4997554 -1.4980481 -1.4978421 -1.4964156 -0.3224158 -0.1382382 -0.0915859 -0.0690932 0.1696610 0.2517320 0.3416455 0.3613605 0.4242953 0.4573791 0.4962877 0.4963126 0.5144621 0.5171708 0.5253674 0.5428370 0.5558115 0.5596522 0.6979875 0.7519386 0.8485638 0.9162514 0.9218614 0.9466686 1.0267046 1.0434788 1.0504285 1.1278399 1.1775265 1.2721322 1.2747246 1.3188589 1.3294183 1.3373363 1.3868574 1.3979032 1.4102966 1.4201121 1.4623558 1.4925512 1.5149551 1.5455651 1.5562741 1.5598092 1.5751001 1.6136368 1.6212226 1.6454549 1.6944494 1.9164542 1.9202467 1.9993855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06869 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140975 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116728 -6.5116724 -6.5045876 -6.5045853 -6.5045624 -6.5044623 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164366 -1.5157780 -1.5102693 -1.5101052 -1.5091320 -1.5076473 -1.5056451 -1.5046568 -1.5034972 -1.5031203 -1.5028381 -1.5021374 -1.5021074 -1.5019401 -1.5011824 -1.5010070 -1.4997558 -1.4980473 -1.4978428 -1.4964155 -0.3224544 -0.1379215 -0.0918437 -0.0691123 0.1696208 0.2517362 0.3414747 0.3618462 0.4238859 0.4573325 0.4962823 0.4963059 0.5144694 0.5171828 0.5253794 0.5428349 0.5558198 0.5596517 0.6979620 0.7518822 0.8492274 0.9163294 0.9218271 0.9468264 1.0266295 1.0429450 1.0504246 1.1278169 1.1775313 1.2723519 1.2749465 1.3192147 1.3291922 1.3372396 1.3866748 1.3978435 1.4104333 1.4195852 1.4620867 1.4925607 1.5150885 1.5458505 1.5562913 1.5596459 1.5749733 1.6134603 1.6209169 1.6451386 1.6944206 1.9172934 1.9208012 1.9995188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2316.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06757 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140975 -6.5140517 -6.5140462 -6.5119975 -6.5119840 -6.5116728 -6.5116724 -6.5045876 -6.5045853 -6.5045624 -6.5044622 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164369 -1.5157775 -1.5102692 -1.5101051 -1.5091326 -1.5076464 -1.5056459 -1.5046568 -1.5034972 -1.5031189 -1.5028399 -1.5021373 -1.5021075 -1.5019411 -1.5011820 -1.5010067 -1.4997563 -1.4980465 -1.4978434 -1.4964154 -0.3224924 -0.1376062 -0.0921012 -0.0691311 0.1695812 0.2517407 0.3413063 0.3623315 0.4234742 0.4572879 0.4962770 0.4962993 0.5144765 0.5171947 0.5253913 0.5428329 0.5558279 0.5596513 0.6979369 0.7518267 0.8498886 0.9164062 0.9217863 0.9469820 1.0265553 1.0424191 1.0504208 1.1277943 1.1775359 1.2725701 1.2751629 1.3195751 1.3289680 1.3371444 1.3864911 1.3977731 1.4105736 1.4190703 1.4618186 1.4925703 1.5152221 1.5461333 1.5562979 1.5594954 1.5748485 1.6132865 1.6206150 1.6448254 1.6943920 1.9181329 1.9213521 1.9996429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.06644 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140975 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116728 -6.5116725 -6.5045877 -6.5045854 -6.5045624 -6.5044622 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164372 -1.5157770 -1.5102691 -1.5101050 -1.5091331 -1.5076456 -1.5056467 -1.5046568 -1.5034971 -1.5031175 -1.5028416 -1.5021373 -1.5021075 -1.5019421 -1.5011815 -1.5010064 -1.4997568 -1.4980458 -1.4978440 -1.4964154 -0.3225298 -0.1372922 -0.0923582 -0.0691495 0.1695421 0.2517456 0.3411403 0.3628165 0.4230605 0.4572451 0.4962718 0.4962927 0.5144835 0.5172064 0.5254030 0.5428308 0.5558359 0.5596508 0.6979123 0.7517721 0.8505472 0.9164816 0.9217391 0.9471355 1.0264820 1.0419011 1.0504170 1.1277721 1.1775403 1.2727866 1.2753739 1.3199399 1.3287458 1.3370506 1.3863066 1.3976914 1.4107176 1.4185682 1.4615514 1.4925799 1.5153556 1.5464133 1.5562928 1.5593587 1.5747257 1.6131154 1.6203168 1.6445154 1.6943635 1.9189728 1.9218992 1.9997578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.06532 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140975 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116728 -6.5116725 -6.5045877 -6.5045854 -6.5045624 -6.5044622 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164374 -1.5157765 -1.5102691 -1.5101050 -1.5091337 -1.5076447 -1.5056475 -1.5046568 -1.5034970 -1.5031161 -1.5028433 -1.5021372 -1.5021076 -1.5019431 -1.5011811 -1.5010061 -1.4997572 -1.4980450 -1.4978447 -1.4964153 -0.3225665 -0.1369796 -0.0926148 -0.0691677 0.1695035 0.2517508 0.3409768 0.3633010 0.4226448 0.4572040 0.4962667 0.4962863 0.5144903 0.5172179 0.5254145 0.5428288 0.5558438 0.5596503 0.6978880 0.7517185 0.8512032 0.9165557 0.9216856 0.9472868 1.0264095 1.0413910 1.0504133 1.1277503 1.1775445 1.2730015 1.2755794 1.3203091 1.3285255 1.3369584 1.3861215 1.3975980 1.4108647 1.4180793 1.4612855 1.4925897 1.5154890 1.5466904 1.5562748 1.5592368 1.5746049 1.6129469 1.6200225 1.6442085 1.6943353 1.9198129 1.9224423 1.9998637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 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 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.06419 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140975 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116728 -6.5116725 -6.5045877 -6.5045855 -6.5045624 -6.5044621 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164377 -1.5157760 -1.5102690 -1.5101049 -1.5091342 -1.5076439 -1.5056483 -1.5046567 -1.5034970 -1.5031148 -1.5028450 -1.5021371 -1.5021076 -1.5019441 -1.5011807 -1.5010058 -1.4997576 -1.4980443 -1.4978453 -1.4964153 -0.3226027 -0.1366685 -0.0928709 -0.0691855 0.1694654 0.2517565 0.3408157 0.3637850 0.4222273 0.4571647 0.4962617 0.4962800 0.5144971 0.5172292 0.5254258 0.5428269 0.5558515 0.5596499 0.6978642 0.7516657 0.8518564 0.9166285 0.9216257 0.9474359 1.0263380 1.0408890 1.0504096 1.1277289 1.1775485 1.2732147 1.2757797 1.3206823 1.3283074 1.3368676 1.3859360 1.3974924 1.4110148 1.4176043 1.4610207 1.4925995 1.5156222 1.5469647 1.5562434 1.5591304 1.5744860 1.6127812 1.6197321 1.6439050 1.6943073 1.9206533 1.9229814 1.9999608 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.06306 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140974 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116728 -6.5116725 -6.5045877 -6.5045855 -6.5045624 -6.5044621 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164379 -1.5157755 -1.5102689 -1.5101048 -1.5091347 -1.5076430 -1.5056490 -1.5046567 -1.5034969 -1.5031134 -1.5028467 -1.5021370 -1.5021076 -1.5019451 -1.5011803 -1.5010055 -1.4997581 -1.4980435 -1.4978458 -1.4964152 -0.3226382 -0.1363589 -0.0931264 -0.0692031 0.1694280 0.2517624 0.3406570 0.3642686 0.4218080 0.4571269 0.4962568 0.4962739 0.5145037 0.5172403 0.5254370 0.5428249 0.5558591 0.5596494 0.6978409 0.7516138 0.8525066 0.9166999 0.9215596 0.9475827 1.0262673 1.0403950 1.0504060 1.1277078 1.1775523 1.2734261 1.2759747 1.3210595 1.3280913 1.3367784 1.3857504 1.3973741 1.4111677 1.4171436 1.4607572 1.4926094 1.5157550 1.5472360 1.5561980 1.5590402 1.5743691 1.6126181 1.6194456 1.6436048 1.6942796 1.9214940 1.9235163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06194 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140974 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116729 -6.5116725 -6.5045877 -6.5045856 -6.5045624 -6.5044620 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164381 -1.5157751 -1.5102688 -1.5101047 -1.5091352 -1.5076422 -1.5056498 -1.5046567 -1.5034968 -1.5031120 -1.5028484 -1.5021369 -1.5021077 -1.5019460 -1.5011799 -1.5010052 -1.4997585 -1.4980428 -1.4978464 -1.4964152 -0.3226730 -0.1360509 -0.0933813 -0.0692203 0.1693911 0.2517687 0.3405009 0.3647516 0.4213871 0.4570908 0.4962519 0.4962678 0.5145102 0.5172512 0.5254480 0.5428230 0.5558666 0.5596490 0.6978179 0.7515629 0.8531538 0.9167701 0.9214872 0.9477273 1.0261976 1.0399091 1.0504025 1.1276871 1.1775559 1.2736357 1.2761644 1.3214405 1.3278774 1.3366906 1.3855650 1.3972428 1.4113230 1.4166978 1.4604951 1.4926193 1.5158875 1.5475043 1.5561386 1.5589659 1.5742543 1.6124577 1.6191630 1.6433081 1.6942520 1.9223348 1.9240468 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.06081 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140974 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116729 -6.5116725 -6.5045878 -6.5045856 -6.5045624 -6.5044620 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164384 -1.5157746 -1.5102687 -1.5101047 -1.5091357 -1.5076414 -1.5056505 -1.5046567 -1.5034967 -1.5031106 -1.5028501 -1.5021368 -1.5021077 -1.5019470 -1.5011795 -1.5010049 -1.4997589 -1.4980421 -1.4978470 -1.4964151 -0.3227073 -0.1357446 -0.0936356 -0.0692372 0.1693547 0.2517752 0.3403472 0.3652340 0.4209647 0.4570562 0.4962472 0.4962618 0.5145167 0.5172619 0.5254588 0.5428212 0.5558739 0.5596485 0.6977954 0.7515128 0.8537978 0.9168390 0.9214087 0.9478697 1.0261288 1.0394315 1.0503990 1.1276668 1.1775594 1.2738434 1.2763491 1.3218250 1.3276658 1.3366044 1.3853799 1.3970981 1.4114806 1.4162673 1.4602345 1.4926293 1.5160195 1.5477695 1.5560659 1.5589072 1.5741414 1.6123001 1.6188845 1.6430148 1.6942248 1.9231758 1.9245729 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 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 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05968 0.00000 MATRIX SIZE 703 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140974 -6.5140517 -6.5140462 -6.5119976 -6.5119840 -6.5116729 -6.5116725 -6.5045878 -6.5045857 -6.5045624 -6.5044619 -5.7619237 -5.7619181 -3.3037099 -3.3036999 -3.2772295 -3.2772243 -3.2565225 -3.2565209 -1.5164386 -1.5157741 -1.5102686 -1.5101046 -1.5091362 -1.5076406 -1.5056512 -1.5046567 -1.5034967 -1.5031093 -1.5028518 -1.5021367 -1.5021078 -1.5019479 -1.5011791 -1.5010046 -1.4997593 -1.4980415 -1.4978475 -1.4964151 -0.3227409 -0.1354399 -0.0938891 -0.0692538 0.1693189 0.2517821 0.3401960 0.3657158 0.4205408 0.4570230 0.4962425 0.4962560 0.5145229 0.5172725 0.5254694 0.5428193 0.5558811 0.5596481 0.6977733 0.7514637 0.8544383 0.9169065 0.9213242 0.9480098 1.0260610 1.0389620 1.0503956 1.1276469 1.1775627 1.2740492 1.2765286 1.3222129 1.3274564 1.3365196 1.3851953 1.3969397 1.4116401 1.4158527 1.4599755 1.4926392 1.5161509 1.5480316 1.5559806 1.5588632 1.5740305 1.6121452 1.6186101 1.6427251 1.6941978 1.9240170 1.9250943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05856 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140974 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116732 -6.5045885 -6.5045858 -6.5045667 -6.5044643 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164438 -1.5157824 -1.5102693 -1.5101205 -1.5091367 -1.5076398 -1.5056519 -1.5046567 -1.5034966 -1.5031094 -1.5028563 -1.5021366 -1.5021256 -1.5019489 -1.5011787 -1.5010043 -1.4997689 -1.4980439 -1.4979099 -1.4964374 -0.3227739 -0.1351373 -0.0941420 -0.0692702 0.1692836 0.2517882 0.3400465 0.3661967 0.4201154 0.4569893 0.4962379 0.4962502 0.5145291 0.5172828 0.5254535 0.5428077 0.5558876 0.5596473 0.6977517 0.7514154 0.8550739 0.9169724 0.9212329 0.9481476 1.0259942 1.0385007 1.0503922 1.1276273 1.1775590 1.2742527 1.2767029 1.3225988 1.3272485 1.3364364 1.3850090 1.3967671 1.4118014 1.4154532 1.4597181 1.4926492 1.5162750 1.5482904 1.5558833 1.5588276 1.5739119 1.6119930 1.6183397 1.6424391 1.6941516 1.9248582 1.9256068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05743 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140974 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116732 -6.5045885 -6.5045858 -6.5045667 -6.5044643 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164440 -1.5157820 -1.5102692 -1.5101205 -1.5091372 -1.5076391 -1.5056526 -1.5046567 -1.5034965 -1.5031080 -1.5028579 -1.5021365 -1.5021257 -1.5019498 -1.5011783 -1.5010040 -1.4997694 -1.4980433 -1.4979106 -1.4964373 -0.3228062 -0.1348362 -0.0943938 -0.0692862 0.1692490 0.2517955 0.3399004 0.3666771 0.4196891 0.4569589 0.4962334 0.4962446 0.5145352 0.5172930 0.5254637 0.5428059 0.5558946 0.5596469 0.6977304 0.7513681 0.8557072 0.9170373 0.9211365 0.9482831 1.0259283 1.0380479 1.0503890 1.1276081 1.1775619 1.2744543 1.2768726 1.3229927 1.3270438 1.3363547 1.3848261 1.3965806 1.4119642 1.4150713 1.4594625 1.4926592 1.5164050 1.5485460 1.5557771 1.5588088 1.5738050 1.6118435 1.6180735 1.6421567 1.6941251 1.9256996 1.9261184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05631 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140973 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116732 -6.5045885 -6.5045859 -6.5045667 -6.5044643 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164442 -1.5157815 -1.5102691 -1.5101204 -1.5091377 -1.5076383 -1.5056533 -1.5046567 -1.5034965 -1.5031066 -1.5028595 -1.5021364 -1.5021258 -1.5019507 -1.5011780 -1.5010038 -1.4997698 -1.4980426 -1.4979113 -1.4964373 -0.3228379 -0.1345371 -0.0946447 -0.0693019 0.1692149 0.2518030 0.3397568 0.3671567 0.4192616 0.4569297 0.4962290 0.4962390 0.5145411 0.5173030 0.5254736 0.5428042 0.5559014 0.5596465 0.6977096 0.7513217 0.8563367 0.9171010 0.9210344 0.9484163 1.0258634 1.0376035 1.0503857 1.1275893 1.1775648 1.2746538 1.2770373 1.3233892 1.3268415 1.3362745 1.3846444 1.3963798 1.4121284 1.4147061 1.4592088 1.4926691 1.5165342 1.5487982 1.5556626 1.5588005 1.5737000 1.6116968 1.6178116 1.6418782 1.6940989 1.9265409 1.9266250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05518 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140973 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116732 -6.5045885 -6.5045859 -6.5045667 -6.5044642 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164444 -1.5157811 -1.5102690 -1.5101204 -1.5091382 -1.5076376 -1.5056540 -1.5046567 -1.5034964 -1.5031053 -1.5028612 -1.5021362 -1.5021258 -1.5019517 -1.5011776 -1.5010035 -1.4997702 -1.4980420 -1.4979120 -1.4964372 -0.3228690 -0.1342398 -0.0948946 -0.0693173 0.1691815 0.2518107 0.3396159 0.3676355 0.4188332 0.4569017 0.4962247 0.4962336 0.5145470 0.5173127 0.5254835 0.5428025 0.5559081 0.5596461 0.6976893 0.7512762 0.8569621 0.9171633 0.9209265 0.9485471 1.0257996 1.0371675 1.0503826 1.1275709 1.1775674 1.2748511 1.2771973 1.3237882 1.3266417 1.3361958 1.3844640 1.3961649 1.4122937 1.4143579 1.4589570 1.4926791 1.5166624 1.5490471 1.5555413 1.5588012 1.5735970 1.6115528 1.6175538 1.6416035 1.6940731 1.9271264 1.9273823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05405 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140973 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116732 -6.5045885 -6.5045860 -6.5045667 -6.5044642 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164447 -1.5157807 -1.5102688 -1.5101204 -1.5091386 -1.5076369 -1.5056546 -1.5046567 -1.5034964 -1.5031039 -1.5028628 -1.5021361 -1.5021259 -1.5019526 -1.5011772 -1.5010032 -1.4997706 -1.4980414 -1.4979127 -1.4964372 -0.3228995 -0.1339447 -0.0951434 -0.0693324 0.1691486 0.2518185 0.3394775 0.3681134 0.4184040 0.4568750 0.4962205 0.4962283 0.5145527 0.5173223 0.5254931 0.5428008 0.5559147 0.5596457 0.6976693 0.7512317 0.8575832 0.9172244 0.9208132 0.9486756 1.0257368 1.0367400 1.0503794 1.1275529 1.1775700 1.2750462 1.2773525 1.3241894 1.3264445 1.3361187 1.3842851 1.3959357 1.4124598 1.4140266 1.4587072 1.4926890 1.5167896 1.5492924 1.5554147 1.5588094 1.5734961 1.6114116 1.6173004 1.6413327 1.6940475 1.9276224 1.9282236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05293 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140973 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116733 -6.5045885 -6.5045860 -6.5045667 -6.5044642 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164449 -1.5157802 -1.5102687 -1.5101204 -1.5091391 -1.5076362 -1.5056553 -1.5046567 -1.5034963 -1.5031026 -1.5028644 -1.5021359 -1.5021260 -1.5019535 -1.5011769 -1.5010030 -1.4997710 -1.4980408 -1.4979133 -1.4964372 -0.3229294 -0.1336516 -0.0953910 -0.0693472 0.1691164 0.2518266 0.3393417 0.3685904 0.4179740 0.4568494 0.4962163 0.4962231 0.5145583 0.5173317 0.5255025 0.5427991 0.5559211 0.5596453 0.6976498 0.7511880 0.8581999 0.9172842 0.9206944 0.9488017 1.0256750 1.0363209 1.0503764 1.1275352 1.1775723 1.2752389 1.2775032 1.3245926 1.3262499 1.3360431 1.3841078 1.3956926 1.4126267 1.4137123 1.4584597 1.4926988 1.5169157 1.5495342 1.5552839 1.5588240 1.5733971 1.6112732 1.6170513 1.6410660 1.6940223 1.9281128 1.9290648 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05180 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140973 -6.5140517 -6.5140462 -6.5119977 -6.5119847 -6.5116742 -6.5116733 -6.5045886 -6.5045861 -6.5045667 -6.5044641 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164451 -1.5157798 -1.5102686 -1.5101203 -1.5091395 -1.5076355 -1.5056559 -1.5046567 -1.5034962 -1.5031013 -1.5028660 -1.5021358 -1.5021260 -1.5019544 -1.5011765 -1.5010027 -1.4997714 -1.4980402 -1.4979140 -1.4964371 -0.3229586 -0.1333608 -0.0956374 -0.0693617 0.1690847 0.2518347 0.3392085 0.3690664 0.4175434 0.4568249 0.4962123 0.4962180 0.5145637 0.5173409 0.5255118 0.5427975 0.5559274 0.5596449 0.6976307 0.7511452 0.8588120 0.9173426 0.9205704 0.9489255 1.0256143 1.0359105 1.0503734 1.1275180 1.1775746 1.2754292 1.2776492 1.3249974 1.3260579 1.3359690 1.3839322 1.3954358 1.4127940 1.4134148 1.4582144 1.4927086 1.5170406 1.5497724 1.5551503 1.5588437 1.5733001 1.6111376 1.6168066 1.6408033 1.6939975 1.9285975 1.9299058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.05068 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140972 -6.5140517 -6.5140461 -6.5119977 -6.5119847 -6.5116742 -6.5116733 -6.5045886 -6.5045861 -6.5045667 -6.5044641 -5.7619237 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164453 -1.5157794 -1.5102685 -1.5101203 -1.5091400 -1.5076348 -1.5056565 -1.5046567 -1.5034962 -1.5030999 -1.5028676 -1.5021356 -1.5021261 -1.5019553 -1.5011762 -1.5010025 -1.4997718 -1.4980396 -1.4979146 -1.4964371 -0.3229872 -0.1330722 -0.0958824 -0.0693759 0.1690537 0.2518430 0.3390779 0.3695412 0.4171122 0.4568015 0.4962083 0.4962130 0.5145691 0.5173499 0.5255208 0.5427960 0.5559336 0.5596445 0.6976120 0.7511034 0.8594193 0.9173998 0.9204413 0.9490468 1.0255546 1.0355086 1.0503705 1.1275011 1.1775767 1.2756170 1.2777908 1.3254036 1.3258687 1.3358965 1.3837587 1.3951656 1.4129616 1.4131341 1.4579714 1.4927184 1.5171641 1.5500069 1.5550146 1.5588677 1.5732052 1.6110047 1.6165663 1.6405448 1.6939730 1.9290763 1.9307467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.04955 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140972 -6.5140517 -6.5140461 -6.5119977 -6.5119847 -6.5116742 -6.5116733 -6.5045886 -6.5045862 -6.5045667 -6.5044641 -5.7619237 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164455 -1.5157789 -1.5102683 -1.5101203 -1.5091404 -1.5076341 -1.5056571 -1.5046566 -1.5034961 -1.5030986 -1.5028692 -1.5021354 -1.5021262 -1.5019562 -1.5011759 -1.5010023 -1.4997722 -1.4980390 -1.4979152 -1.4964370 -0.3230151 -0.1327861 -0.0961260 -0.0693897 0.1690233 0.2518514 0.3389500 0.3700149 0.4166807 0.4567790 0.4962044 0.4962081 0.5145743 0.5173587 0.5255297 0.5427944 0.5559396 0.5596441 0.6975937 0.7510625 0.8600214 0.9174557 0.9203072 0.9491657 1.0254961 1.0351153 1.0503676 1.1274845 1.1775787 1.2758022 1.2779279 1.3256822 1.3258110 1.3358255 1.3835872 1.3948827 1.4128698 1.4131293 1.4577310 1.4927281 1.5172864 1.5502376 1.5548778 1.5588951 1.5731122 1.6108747 1.6163306 1.6402905 1.6939489 1.9295490 1.9315873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.04842 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140972 -6.5140517 -6.5140461 -6.5119977 -6.5119847 -6.5116742 -6.5116733 -6.5045886 -6.5045862 -6.5045667 -6.5044640 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164457 -1.5157785 -1.5102682 -1.5101202 -1.5091408 -1.5076335 -1.5056577 -1.5046566 -1.5034961 -1.5030973 -1.5028707 -1.5021353 -1.5021262 -1.5019571 -1.5011756 -1.5010020 -1.4997726 -1.4980385 -1.4979158 -1.4964370 -0.3230425 -0.1325024 -0.0963681 -0.0694033 0.1689935 0.2518599 0.3388248 0.3704874 0.4162490 0.4567576 0.4962006 0.4962033 0.5145795 0.5173673 0.5255384 0.5427929 0.5559455 0.5596437 0.6975759 0.7510224 0.8606183 0.9175104 0.9201684 0.9492822 1.0254386 1.0347308 1.0503648 1.1274684 1.1775806 1.2759848 1.2780608 1.3254986 1.3262191 1.3357561 1.3834179 1.3945874 1.4126215 1.4132968 1.4574931 1.4927377 1.5174072 1.5504645 1.5547405 1.5589252 1.5730213 1.6107475 1.6160993 1.6400405 1.6939252 1.9300155 1.9324277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04730 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140972 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116742 -6.5116733 -6.5045886 -6.5045862 -6.5045667 -6.5044640 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164459 -1.5157781 -1.5102681 -1.5101202 -1.5091413 -1.5076329 -1.5056582 -1.5046566 -1.5034960 -1.5030960 -1.5028723 -1.5021351 -1.5021263 -1.5019579 -1.5011752 -1.5010018 -1.4997729 -1.4980379 -1.4979164 -1.4964370 -0.3230692 -0.1322214 -0.0966086 -0.0694165 0.1689643 0.2518684 0.3387022 0.3709585 0.4158171 0.4567371 0.4961969 0.4961986 0.5145845 0.5173758 0.5255468 0.5427915 0.5559513 0.5596434 0.6975585 0.7509833 0.8612097 0.9175637 0.9200249 0.9493963 1.0253822 1.0343548 1.0503621 1.1274526 1.1775824 1.2761647 1.2781893 1.3253179 1.3266278 1.3356882 1.3832510 1.3942805 1.4123888 1.4134641 1.4572580 1.4927472 1.5175264 1.5506875 1.5546034 1.5589574 1.5729323 1.6106230 1.6158726 1.6397949 1.6939018 1.9304755 1.9332676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04617 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140972 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045886 -6.5045863 -6.5045667 -6.5044640 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164461 -1.5157777 -1.5102679 -1.5101202 -1.5091417 -1.5076322 -1.5056588 -1.5046566 -1.5034959 -1.5030947 -1.5028738 -1.5021349 -1.5021263 -1.5019588 -1.5011749 -1.5010016 -1.4997733 -1.4980374 -1.4979169 -1.4964369 -0.3230953 -0.1319430 -0.0968473 -0.0694295 0.1689357 0.2518770 0.3385823 0.3714282 0.4153852 0.4567174 0.4961933 0.4961941 0.5145894 0.5173840 0.5255551 0.5427900 0.5559570 0.5596430 0.6975414 0.7509452 0.8617953 0.9176158 0.9198771 0.9495079 1.0253270 1.0339876 1.0503594 1.1274372 1.1775840 1.2763419 1.2783137 1.3251402 1.3270367 1.3356219 1.3830865 1.3939626 1.4121712 1.4136309 1.4570257 1.4927566 1.5176441 1.5509065 1.5544669 1.5589914 1.5728454 1.6105014 1.6156505 1.6395537 1.6938789 1.9309289 1.9341072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04505 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140971 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045886 -6.5045863 -6.5045667 -6.5044639 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164462 -1.5157773 -1.5102678 -1.5101201 -1.5091421 -1.5076316 -1.5056593 -1.5046566 -1.5034959 -1.5030934 -1.5028753 -1.5021347 -1.5021264 -1.5019596 -1.5011746 -1.5010014 -1.4997736 -1.4980369 -1.4979175 -1.4964369 -0.3231207 -0.1316674 -0.0970842 -0.0694421 0.1689078 0.2518856 0.3384651 0.3718963 0.4149535 0.4566987 0.4961896 0.4961898 0.5145942 0.5173920 0.5255632 0.5427886 0.5559625 0.5596427 0.6975249 0.7509079 0.8623749 0.9176665 0.9197252 0.9496170 1.0252729 1.0336292 1.0503568 1.1274222 1.1775856 1.2765162 1.2784340 1.3249655 1.3274454 1.3355571 1.3829247 1.3936347 1.4119682 1.4137969 1.4567964 1.4927659 1.5177600 1.5511214 1.5543314 1.5590266 1.5727605 1.6103826 1.6154331 1.6393171 1.6938564 1.9313755 1.9349462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04392 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140971 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045864 -6.5045667 -6.5044639 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164464 -1.5157769 -1.5102676 -1.5101201 -1.5091425 -1.5076311 -1.5056599 -1.5046566 -1.5034958 -1.5030921 -1.5028768 -1.5021345 -1.5021265 -1.5019605 -1.5011743 -1.5010012 -1.4997740 -1.4980364 -1.4979180 -1.4964369 -0.3231455 -0.1313948 -0.0973191 -0.0694544 0.1688805 0.2518943 0.3383506 0.3723628 0.4145221 0.4566808 0.4961853 0.4961863 0.5145988 0.5173998 0.5255712 0.5427873 0.5559678 0.5596423 0.6975087 0.7508715 0.8629482 0.9177160 0.9195692 0.9497237 1.0252199 1.0332795 1.0503543 1.1274075 1.1775870 1.2766876 1.2785503 1.3247938 1.3278537 1.3354939 1.3827656 1.3932974 1.4117792 1.4139621 1.4565701 1.4927751 1.5178742 1.5513323 1.5541974 1.5590626 1.5726777 1.6102667 1.6152204 1.6390851 1.6938343 1.9318151 1.9357847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04279 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140971 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045864 -6.5045668 -6.5044639 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164466 -1.5157765 -1.5102675 -1.5101201 -1.5091428 -1.5076305 -1.5056604 -1.5046566 -1.5034958 -1.5030908 -1.5028783 -1.5021342 -1.5021265 -1.5019613 -1.5011740 -1.5010009 -1.4997743 -1.4980359 -1.4979185 -1.4964369 -0.3231697 -0.1311252 -0.0975519 -0.0694664 0.1688538 0.2519029 0.3382388 0.3728276 0.4140912 0.4566637 0.4961811 0.4961830 0.5146034 0.5174075 0.5255789 0.5427859 0.5559731 0.5596420 0.6974929 0.7508361 0.8635149 0.9177643 0.9194096 0.9498278 1.0251682 1.0329386 1.0503518 1.1273932 1.1775884 1.2768560 1.2786626 1.3246254 1.3282611 1.3354323 1.3826092 1.3929518 1.4116035 1.4141262 1.4563470 1.4927842 1.5179866 1.5515389 1.5540651 1.5590993 1.5725968 1.6101536 1.6150124 1.6388577 1.6938126 1.9322474 1.9366225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04167 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140971 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045864 -6.5045668 -6.5044639 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164467 -1.5157761 -1.5102674 -1.5101201 -1.5091432 -1.5076299 -1.5056609 -1.5046566 -1.5034957 -1.5030895 -1.5028798 -1.5021340 -1.5021266 -1.5019622 -1.5011738 -1.5010007 -1.4997746 -1.4980354 -1.4979191 -1.4964368 -0.3231933 -0.1308587 -0.0977824 -0.0694781 0.1688278 0.2519115 0.3381298 0.3732904 0.4136609 0.4566473 0.4961769 0.4961797 0.5146078 0.5174149 0.5255864 0.5427846 0.5559782 0.5596417 0.6974776 0.7508016 0.8640748 0.9178112 0.9192465 0.9499294 1.0251175 1.0326065 1.0503494 1.1273793 1.1775896 1.2770213 1.2787710 1.3244602 1.3286674 1.3353722 1.3824558 1.3925987 1.4114405 1.4142891 1.4561273 1.4927931 1.5180970 1.5517413 1.5539348 1.5591364 1.5725180 1.6100433 1.6148092 1.6386352 1.6937914 1.9326724 1.9374595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04054 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140971 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045865 -6.5045668 -6.5044638 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164469 -1.5157757 -1.5102672 -1.5101200 -1.5091436 -1.5076294 -1.5056614 -1.5046566 -1.5034957 -1.5030882 -1.5028813 -1.5021338 -1.5021266 -1.5019630 -1.5011735 -1.5010006 -1.4997749 -1.4980349 -1.4979196 -1.4964368 -0.3232162 -0.1305956 -0.0980107 -0.0694895 0.1688025 0.2519201 0.3380235 0.3737512 0.4132315 0.4566317 0.4961729 0.4961765 0.5146121 0.5174222 0.5255937 0.5427834 0.5559832 0.5596414 0.6974627 0.7507680 0.8646275 0.9178569 0.9190802 0.9500285 1.0250681 1.0322832 1.0503470 1.1273658 1.1775908 1.2771834 1.2788756 1.3242983 1.3290721 1.3353137 1.3823055 1.3922391 1.4112896 1.4144506 1.4559110 1.4928019 1.5182054 1.5519393 1.5538067 1.5591735 1.5724413 1.6099359 1.6146109 1.6384174 1.6937706 1.9330897 1.9382958 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 565.366 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03941 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045865 -6.5045668 -6.5044638 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164471 -1.5157753 -1.5102670 -1.5101200 -1.5091440 -1.5076288 -1.5056619 -1.5046566 -1.5034956 -1.5030870 -1.5028827 -1.5021335 -1.5021267 -1.5019638 -1.5011732 -1.5010004 -1.4997752 -1.4980345 -1.4979200 -1.4964368 -0.3232385 -0.1303360 -0.0982364 -0.0695006 0.1687778 0.2519287 0.3379199 0.3742098 0.4128030 0.4566168 0.4961690 0.4961734 0.5146163 0.5174292 0.5256009 0.5427821 0.5559880 0.5596410 0.6974482 0.7507353 0.8651727 0.9179013 0.9189110 0.9501251 1.0250199 1.0319688 1.0503447 1.1273526 1.1775919 1.2773424 1.2789765 1.3241397 1.3294749 1.3352567 1.3821582 1.3918740 1.4111500 1.4146104 1.4556983 1.4928106 1.5183118 1.5521330 1.5536810 1.5592107 1.5723666 1.6098314 1.6144175 1.6382046 1.6937503 1.9334991 1.9391311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03829 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045865 -6.5045668 -6.5044638 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164472 -1.5157749 -1.5102669 -1.5101200 -1.5091443 -1.5076283 -1.5056623 -1.5046566 -1.5034956 -1.5030858 -1.5028841 -1.5021333 -1.5021267 -1.5019646 -1.5011730 -1.5010002 -1.4997755 -1.4980340 -1.4979205 -1.4964367 -0.3232602 -0.1300800 -0.0984595 -0.0695114 0.1687537 0.2519371 0.3378192 0.3746660 0.4123757 0.4566026 0.4961652 0.4961704 0.5146204 0.5174361 0.5256078 0.5427809 0.5559927 0.5596407 0.6974341 0.7507035 0.8657102 0.9179445 0.9187391 0.9502190 1.0249729 1.0316632 1.0503425 1.1273399 1.1775929 1.2774980 1.2790738 1.3239846 1.3298754 1.3352014 1.3820142 1.3915043 1.4110211 1.4147685 1.4554893 1.4928191 1.5184161 1.5523221 1.5535578 1.5592476 1.5722939 1.6097297 1.6142289 1.6379968 1.6937305 1.9339006 1.9399653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03716 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045866 -6.5045668 -6.5044638 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164473 -1.5157745 -1.5102667 -1.5101199 -1.5091447 -1.5076278 -1.5056628 -1.5046566 -1.5034955 -1.5030845 -1.5028856 -1.5021330 -1.5021268 -1.5019654 -1.5011727 -1.5010000 -1.4997758 -1.4980336 -1.4979210 -1.4964367 -0.3232813 -0.1298277 -0.0986797 -0.0695218 0.1687303 0.2519455 0.3377212 0.3751197 0.4119499 0.4565891 0.4961616 0.4961675 0.5146243 0.5174428 0.5256145 0.5427798 0.5559973 0.5596405 0.6974204 0.7506726 0.8662396 0.9179864 0.9185650 0.9503105 1.0249271 1.0313664 1.0503403 1.1273275 1.1775939 1.2776502 1.2791674 1.3238330 1.3302731 1.3351476 1.3818734 1.3911311 1.4109022 1.4149245 1.4552842 1.4928274 1.5185181 1.5525068 1.5534374 1.5592843 1.5722233 1.6096309 1.6140453 1.6377940 1.6937112 1.9342937 1.9407983 1.9992337 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03604 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116733 -6.5045887 -6.5045866 -6.5045668 -6.5044637 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164475 -1.5157741 -1.5102666 -1.5101199 -1.5091450 -1.5076273 -1.5056632 -1.5046566 -1.5034955 -1.5030833 -1.5028870 -1.5021328 -1.5021268 -1.5019662 -1.5011725 -1.5009998 -1.4997761 -1.4980332 -1.4979214 -1.4964367 -0.3233017 -0.1295794 -0.0988970 -0.0695320 0.1687076 0.2519538 0.3376260 0.3755706 0.4115256 0.4565762 0.4961580 0.4961646 0.5146282 0.5174492 0.5256211 0.5427787 0.5560017 0.5596402 0.6974072 0.7506427 0.8667604 0.9180270 0.9183889 0.9503993 1.0248825 1.0310786 1.0503382 1.1273154 1.1775947 1.2777990 1.2792575 1.3236849 1.3306676 1.3350953 1.3817361 1.3907553 1.4107928 1.4150784 1.4550830 1.4928356 1.5186179 1.5526868 1.5533199 1.5593205 1.5721547 1.6095350 1.6138668 1.6375963 1.6936923 1.9346784 1.9416300 1.9984238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03491 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140970 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045866 -6.5045668 -6.5044637 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164476 -1.5157738 -1.5102664 -1.5101199 -1.5091453 -1.5076269 -1.5056636 -1.5046566 -1.5034955 -1.5030821 -1.5028883 -1.5021325 -1.5021268 -1.5019670 -1.5011722 -1.5009997 -1.4997763 -1.4980328 -1.4979219 -1.4964367 -0.3233215 -0.1293351 -0.0991112 -0.0695418 0.1686855 0.2519620 0.3375336 0.3760186 0.4111033 0.4565639 0.4961545 0.4961619 0.5146319 0.5174555 0.5256274 0.5427776 0.5560060 0.5596399 0.6973943 0.7506137 0.8672725 0.9180663 0.9182111 0.9504855 1.0248392 1.0307996 1.0503362 1.1273038 1.1775955 1.2779442 1.2793441 1.3235405 1.3310585 1.3350447 1.3816022 1.3903780 1.4106922 1.4152300 1.4548860 1.4928436 1.5187153 1.5528621 1.5532052 1.5593561 1.5720882 1.6094419 1.6136932 1.6374039 1.6936739 1.9350544 1.9424602 1.9976142 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03378 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140969 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045867 -6.5045668 -6.5044637 -5.7619238 -5.7619182 -3.3037100 -3.3036998 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164478 -1.5157734 -1.5102662 -1.5101198 -1.5091456 -1.5076264 -1.5056640 -1.5046566 -1.5034954 -1.5030809 -1.5028897 -1.5021322 -1.5021269 -1.5019678 -1.5011720 -1.5009995 -1.4997766 -1.4980324 -1.4979223 -1.4964367 -0.3233407 -0.1290951 -0.0993220 -0.0695514 0.1686641 0.2519701 0.3374441 0.3764634 0.4106831 0.4565522 0.4961512 0.4961592 0.5146355 0.5174616 0.5256336 0.5427765 0.5560102 0.5596396 0.6973819 0.7505856 0.8677753 0.9180321 0.9181044 0.9505692 1.0247972 1.0305295 1.0503342 1.1272925 1.1775962 1.2780858 1.2794273 1.3233998 1.3314453 1.3349957 1.3814718 1.3900001 1.4105997 1.4153791 1.4546933 1.4928514 1.5188103 1.5530326 1.5530936 1.5593911 1.5720238 1.6093518 1.6135248 1.6372167 1.6936560 1.9354215 1.9432888 1.9968053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.03266 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140969 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045867 -6.5045668 -6.5044637 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164479 -1.5157730 -1.5102661 -1.5101198 -1.5091460 -1.5076260 -1.5056644 -1.5046566 -1.5034954 -1.5030797 -1.5028910 -1.5021320 -1.5021269 -1.5019685 -1.5011718 -1.5009993 -1.4997769 -1.4980320 -1.4979227 -1.4964366 -0.3233592 -0.1288596 -0.0995293 -0.0695606 0.1686434 0.2519781 0.3373573 0.3769047 0.4102653 0.4565411 0.4961479 0.4961567 0.5146390 0.5174674 0.5256396 0.5427755 0.5560142 0.5596394 0.6973698 0.7505584 0.8682685 0.9178521 0.9181412 0.9506502 1.0247564 1.0302683 1.0503323 1.1272816 1.1775969 1.2782237 1.2795072 1.3232629 1.3318275 1.3349482 1.3813451 1.3896225 1.4105148 1.4155254 1.4545049 1.4928590 1.5189028 1.5529852 1.5531983 1.5594254 1.5719614 1.6092646 1.6133615 1.6370349 1.6936387 1.9357794 1.9441155 1.9959973 1.9999424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.03153 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140969 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045867 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164480 -1.5157727 -1.5102659 -1.5101198 -1.5091463 -1.5076255 -1.5056648 -1.5046566 -1.5034953 -1.5030786 -1.5028923 -1.5021317 -1.5021270 -1.5019693 -1.5011716 -1.5009992 -1.4997771 -1.4980316 -1.4979231 -1.4964366 -0.3233771 -0.1286288 -0.0997330 -0.0695695 0.1686233 0.2519859 0.3372734 0.3773423 0.4098502 0.4565305 0.4961448 0.4961542 0.5146423 0.5174731 0.5256453 0.5427745 0.5560181 0.5596391 0.6973582 0.7505322 0.8687517 0.9176717 0.9181768 0.9507286 1.0247169 1.0300160 1.0503304 1.1272710 1.1775975 1.2783578 1.2795838 1.3231298 1.3322047 1.3349023 1.3812221 1.3892463 1.4104371 1.4156689 1.4543212 1.4928665 1.5189928 1.5528800 1.5533591 1.5594589 1.5719011 1.6091802 1.6132033 1.6368585 1.6936218 1.9361280 1.9449401 1.9951904 1.9998826 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.03041 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140969 -6.5140517 -6.5140461 -6.5119978 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045867 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164481 -1.5157723 -1.5102657 -1.5101198 -1.5091466 -1.5076251 -1.5056651 -1.5046566 -1.5034953 -1.5030774 -1.5028936 -1.5021314 -1.5021270 -1.5019701 -1.5011713 -1.5009990 -1.4997773 -1.4980313 -1.4979235 -1.4964366 -0.3233944 -0.1284028 -0.0999327 -0.0695781 0.1686039 0.2519936 0.3371924 0.3777758 0.4094382 0.4565204 0.4961418 0.4961518 0.5146456 0.5174786 0.5256509 0.5427736 0.5560219 0.5596389 0.6973470 0.7505068 0.8692244 0.9174911 0.9182111 0.9508043 1.0246787 1.0297726 1.0503287 1.1272608 1.1775981 1.2784881 1.2796572 1.3230006 1.3325763 1.3348580 1.3811028 1.3888724 1.4103658 1.4158094 1.4541421 1.4928737 1.5190802 1.5527780 1.5535150 1.5594916 1.5718429 1.6090988 1.6130504 1.6366876 1.6936055 1.9364669 1.9457624 1.9943850 1.9998215 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.02928 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140969 -6.5140517 -6.5140461 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045868 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164482 -1.5157719 -1.5102655 -1.5101197 -1.5091469 -1.5076247 -1.5056655 -1.5046566 -1.5034952 -1.5030763 -1.5028949 -1.5021311 -1.5021270 -1.5019708 -1.5011711 -1.5009989 -1.4997776 -1.4980309 -1.4979238 -1.4964366 -0.3234111 -0.1281819 -0.1001283 -0.0695864 0.1685852 0.2520010 0.3371142 0.3782050 0.4090297 0.4565109 0.4961388 0.4961495 0.5146487 0.5174839 0.5256562 0.5427727 0.5560255 0.5596386 0.6973362 0.7504824 0.8696863 0.9173108 0.9182441 0.9508774 1.0246417 1.0295381 1.0503269 1.1272510 1.1775986 1.2786144 1.2797274 1.3228754 1.3329419 1.3348153 1.3809873 1.3885017 1.4103007 1.4159466 1.4539679 1.4928807 1.5191649 1.5526794 1.5536658 1.5595234 1.5717868 1.6090203 1.6129027 1.6365223 1.6935897 1.9367961 1.9465821 1.9935812 1.9997595 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.02815 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140968 -6.5140517 -6.5140461 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045868 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164483 -1.5157716 -1.5102654 -1.5101197 -1.5091471 -1.5076244 -1.5056658 -1.5046566 -1.5034952 -1.5030752 -1.5028961 -1.5021308 -1.5021271 -1.5019716 -1.5011709 -1.5009988 -1.4997778 -1.4980306 -1.4979242 -1.4964366 -0.3234271 -0.1279662 -0.1003196 -0.0695944 0.1685672 0.2520083 0.3370389 0.3786294 0.4086250 0.4565018 0.4961360 0.4961472 0.5146517 0.5174889 0.5256614 0.5427718 0.5560290 0.5596384 0.6973259 0.7504589 0.8701368 0.9171313 0.9182759 0.9509478 1.0246061 1.0293126 1.0503253 1.1272416 1.1775990 1.2787368 1.2797946 1.3227542 1.3333008 1.3347742 1.3808757 1.3881352 1.4102412 1.4160804 1.4537987 1.4928875 1.5192469 1.5525841 1.5538116 1.5595543 1.5717328 1.6089447 1.6127602 1.6363625 1.6935745 1.9371152 1.9473989 1.9927796 1.9996969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.02703 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140968 -6.5140517 -6.5140460 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045868 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164484 -1.5157712 -1.5102652 -1.5101197 -1.5091474 -1.5076240 -1.5056661 -1.5046566 -1.5034952 -1.5030741 -1.5028973 -1.5021304 -1.5021271 -1.5019723 -1.5011708 -1.5009986 -1.4997780 -1.4980303 -1.4979245 -1.4964366 -0.3234425 -0.1277561 -0.1005063 -0.0696020 0.1685499 0.2520154 0.3369665 0.3790486 0.4082245 0.4564933 0.4961333 0.4961451 0.5146546 0.5174938 0.5256663 0.5427710 0.5560323 0.5596382 0.6973159 0.7504363 0.8705756 0.9169529 0.9183065 0.9510156 1.0245718 1.0290959 1.0503237 1.1272326 1.1775995 1.2788550 1.2798586 1.3226372 1.3336526 1.3347347 1.3807680 1.3877738 1.4101868 1.4162107 1.4536346 1.4928941 1.5193262 1.5524923 1.5539521 1.5595842 1.5716809 1.6088720 1.6126231 1.6362085 1.6935598 1.9374240 1.9482124 1.9919804 1.9996338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.02590 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140968 -6.5140517 -6.5140460 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045868 -6.5045668 -6.5044636 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164485 -1.5157709 -1.5102650 -1.5101196 -1.5091477 -1.5076236 -1.5056664 -1.5046566 -1.5034951 -1.5030730 -1.5028985 -1.5021301 -1.5021271 -1.5019730 -1.5011706 -1.5009985 -1.4997782 -1.4980300 -1.4979248 -1.4964365 -0.3234573 -0.1275517 -0.1006882 -0.0696094 0.1685332 0.2520224 0.3368969 0.3794621 0.4078288 0.4564852 0.4961308 0.4961430 0.5146574 0.5174985 0.5256711 0.5427701 0.5560355 0.5596380 0.6973063 0.7504146 0.8710021 0.9167763 0.9183357 0.9510806 1.0245389 1.0288881 1.0503222 1.1272239 1.1775998 1.2789691 1.2799197 1.3225243 1.3339967 1.3346968 1.3806644 1.3874184 1.4101373 1.4163372 1.4534758 1.4929005 1.5194026 1.5524040 1.5540875 1.5596130 1.5716310 1.6088023 1.6124913 1.6360602 1.6935457 1.9377223 1.9490223 1.9911841 1.9995708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.02477 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140968 -6.5140517 -6.5140460 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045888 -6.5045869 -6.5045668 -6.5044635 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164486 -1.5157706 -1.5102648 -1.5101196 -1.5091479 -1.5076233 -1.5056667 -1.5046566 -1.5034951 -1.5030720 -1.5028997 -1.5021298 -1.5021272 -1.5019737 -1.5011704 -1.5009984 -1.4997784 -1.4980297 -1.4979251 -1.4964365 -0.3234714 -0.1273533 -0.1008651 -0.0696164 0.1685173 0.2520290 0.3368302 0.3798696 0.4074383 0.4564775 0.4961283 0.4961411 0.5146601 0.5175030 0.5256757 0.5427694 0.5560386 0.5596378 0.6972972 0.7503939 0.8714158 0.9166018 0.9183638 0.9511430 1.0245072 1.0286892 1.0503207 1.1272156 1.1776002 1.2790789 1.2799778 1.3224157 1.3343325 1.3346605 1.3805647 1.3870699 1.4100921 1.4164598 1.4533224 1.4929066 1.5194761 1.5523193 1.5542176 1.5596408 1.5715833 1.6087355 1.6123648 1.6359177 1.6935321 1.9380099 1.9498280 1.9903911 1.9995079 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.02365 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140968 -6.5140517 -6.5140460 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045889 -6.5045869 -6.5045668 -6.5044635 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164487 -1.5157702 -1.5102646 -1.5101196 -1.5091482 -1.5076230 -1.5056670 -1.5046566 -1.5034951 -1.5030710 -1.5029008 -1.5021294 -1.5021272 -1.5019744 -1.5011702 -1.5009983 -1.4997785 -1.4980294 -1.4979254 -1.4964365 -0.3234849 -0.1271612 -0.1010368 -0.0696231 0.1685020 0.2520355 0.3367665 0.3802703 0.4070537 0.4564703 0.4961259 0.4961392 0.5146626 0.5175073 0.5256800 0.5427686 0.5560416 0.5596376 0.6972884 0.7503741 0.8718163 0.9164299 0.9183905 0.9512027 1.0244769 1.0284992 1.0503193 1.1272076 1.1776005 1.2791844 1.2800329 1.3223114 1.3346258 1.3346594 1.3804692 1.3867291 1.4100511 1.4165784 1.4531746 1.4929125 1.5195467 1.5522381 1.5543423 1.5596676 1.5715377 1.6086716 1.6122438 1.6357811 1.6935190 1.9382865 1.9506290 1.9896022 1.9994455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 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 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3504.026 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1946.681 Mflops Seclr4(Backtransform (CPU)) : 0.020 577.792 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.02252 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140967 -6.5140517 -6.5140460 -6.5119979 -6.5119847 -6.5116743 -6.5116734 -6.5045889 -6.5045869 -6.5045668 -6.5044635 -5.7619238 -5.7619182 -3.3037100 -3.3036997 -3.2772308 -3.2772247 -3.2565227 -3.2565225 -1.5164488 -1.5157699 -1.5102644 -1.5101195 -1.5091484 -1.5076227 -1.5056673 -1.5046566 -1.5034950 -1.5030700 -1.5029019 -1.5021291 -1.5021272 -1.5019751 -1.5011701 -1.5009982 -1.4997787 -1.4980291 -1.4979257 -1.4964365 -0.3234978 -0.1269755 -0.1012028 -0.0696295 0.1684874 0.2520417 0.3367056 0.3806637 0.4066755 0.4564635 0.4961237 0.4961374 0.5146651 0.5175114 0.5256842 0.5427679 0.5560444 0.5596374 0.6972801 0.7503552 0.8722030 0.9162611 0.9184161 0.9512596 1.0244480 1.0283181 1.0503180 1.1272001 1.1776007 1.2792856 1.2800853 1.3222115 1.3345927 1.3349768 1.3803778 1.3863970 1.4100137 1.4166926 1.4530325 1.4929181 1.5196143 1.5521605 1.5544617 1.5596932 1.5714942 1.6086107 1.6121282 1.6356505 1.6935066 1.9385520 1.9514248 1.9888179 1.9993839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.02140 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045869 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164560 -1.5157973 -1.5104452 -1.5101248 -1.5091786 -1.5076229 -1.5056853 -1.5046736 -1.5034999 -1.5030769 -1.5029216 -1.5022053 -1.5021275 -1.5020437 -1.5011879 -1.5010038 -1.4997797 -1.4980344 -1.4979271 -1.4964393 -0.3235101 -0.1267966 -0.1013632 -0.0696358 0.1684734 0.2520477 0.3366477 0.3810488 0.4063045 0.4564568 0.4961199 0.4961355 0.5146674 0.5174947 0.5256876 0.5427615 0.5560438 0.5596369 0.6972717 0.7503364 0.8725745 0.9160946 0.9184395 0.9513131 1.0244183 1.0281446 1.0503167 1.1271909 1.1776010 1.2793823 1.2801316 1.3220796 1.3345592 1.3352839 1.3802906 1.3860724 1.4099768 1.4167992 1.4528927 1.4929234 1.5195866 1.5520793 1.5545643 1.5597143 1.5712630 1.6085261 1.6120085 1.6355090 1.6934944 1.9387854 1.9522144 1.9880389 1.9993233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.02027 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045869 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164561 -1.5157972 -1.5104453 -1.5101248 -1.5091787 -1.5076226 -1.5056856 -1.5046736 -1.5034999 -1.5030761 -1.5029224 -1.5022054 -1.5021275 -1.5020439 -1.5011878 -1.5010037 -1.4997798 -1.4980341 -1.4979274 -1.4964393 -0.3235217 -0.1266247 -0.1015174 -0.0696416 0.1684602 0.2520534 0.3365927 0.3814255 0.4059414 0.4564508 0.4961179 0.4961338 0.5146695 0.5174984 0.5256914 0.5427608 0.5560463 0.5596368 0.6972642 0.7503193 0.8729322 0.9159336 0.9184626 0.9513646 1.0243920 1.0279813 1.0503155 1.1271841 1.1776012 1.2794745 1.2801783 1.3219887 1.3345293 1.3355804 1.3802076 1.3857601 1.4099461 1.4169045 1.4527625 1.4929285 1.5196489 1.5520089 1.5546729 1.5597377 1.5712231 1.6084710 1.6119036 1.6353902 1.6934830 1.9390280 1.9529972 1.9872661 1.9992641 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.01914 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164562 -1.5157971 -1.5104454 -1.5101248 -1.5091789 -1.5076223 -1.5056859 -1.5046736 -1.5034999 -1.5030754 -1.5029232 -1.5022055 -1.5021276 -1.5020441 -1.5011877 -1.5010036 -1.4997800 -1.4980339 -1.4979276 -1.4964392 -0.3235327 -0.1264600 -0.1016654 -0.0696471 0.1684477 0.2520589 0.3365406 0.3817926 0.4055870 0.4564452 0.4961159 0.4961323 0.5146716 0.5175019 0.5256949 0.5427602 0.5560487 0.5596366 0.6972570 0.7503032 0.8732745 0.9157774 0.9184843 0.9514133 1.0243672 1.0278268 1.0503144 1.1271776 1.1776014 1.2795621 1.2802223 1.3219022 1.3345010 1.3358657 1.3801289 1.3854591 1.4099183 1.4170052 1.4526385 1.4929334 1.5197081 1.5519423 1.5547758 1.5597598 1.5711853 1.6084190 1.6118042 1.6352775 1.6934723 1.9392587 1.9537720 1.9865007 1.9992064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.01802 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164563 -1.5157971 -1.5104454 -1.5101248 -1.5091790 -1.5076221 -1.5056861 -1.5046736 -1.5034999 -1.5030747 -1.5029240 -1.5022055 -1.5021276 -1.5020443 -1.5011876 -1.5010035 -1.4997801 -1.4980337 -1.4979279 -1.4964392 -0.3235431 -0.1263029 -0.1018067 -0.0696523 0.1684360 0.2520641 0.3364915 0.3821493 0.4052423 0.4564399 0.4961141 0.4961309 0.5146736 0.5175052 0.5256983 0.5427596 0.5560510 0.5596365 0.6972503 0.7502880 0.8736009 0.9156264 0.9185049 0.9514593 1.0243438 1.0276813 1.0503133 1.1271715 1.1776015 1.2796450 1.2802635 1.3218205 1.3344743 1.3361389 1.3800545 1.3851700 1.4098932 1.4171009 1.4525208 1.4929381 1.5197641 1.5518793 1.5548732 1.5597808 1.5711497 1.6083698 1.6117103 1.6351709 1.6934622 1.9394775 1.9545378 1.9857437 1.9991505 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.01689 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164563 -1.5157970 -1.5104455 -1.5101248 -1.5091791 -1.5076218 -1.5056863 -1.5046736 -1.5034998 -1.5030741 -1.5029248 -1.5022056 -1.5021276 -1.5020445 -1.5011874 -1.5010034 -1.4997803 -1.4980335 -1.4979281 -1.4964392 -0.3235528 -0.1261536 -0.1019412 -0.0696571 0.1684249 0.2520690 0.3364453 0.3824946 0.4049082 0.4564351 0.4961124 0.4961295 0.5146754 0.5175083 0.5257014 0.5427591 0.5560531 0.5596363 0.6972441 0.7502737 0.8739109 0.9154812 0.9185241 0.9515026 1.0243217 1.0275445 1.0503123 1.1271658 1.1776017 1.2797233 1.2803021 1.3217433 1.3344493 1.3363995 1.3799844 1.3848937 1.4098706 1.4171917 1.4524094 1.4929425 1.5198169 1.5518201 1.5549649 1.5598006 1.5711162 1.6083237 1.6116220 1.6350706 1.6934526 1.9396840 1.9552930 1.9849967 1.9990968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.01577 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164564 -1.5157969 -1.5104455 -1.5101248 -1.5091793 -1.5076216 -1.5056865 -1.5046736 -1.5034998 -1.5030734 -1.5029255 -1.5022057 -1.5021276 -1.5020446 -1.5011873 -1.5010033 -1.4997804 -1.4980333 -1.4979283 -1.4964392 -0.3235619 -0.1260124 -0.1020686 -0.0696617 0.1684145 0.2520737 0.3364021 0.3828274 0.4045858 0.4564305 0.4961108 0.4961283 0.5146771 0.5175112 0.5257044 0.5427586 0.5560551 0.5596362 0.6972382 0.7502603 0.8742040 0.9153423 0.9185422 0.9515431 1.0243010 1.0274167 1.0503113 1.1271604 1.1776018 1.2797968 1.2803381 1.3216709 1.3344258 1.3366469 1.3799187 1.3846311 1.4098503 1.4172773 1.4523046 1.4929466 1.5198665 1.5517645 1.5550509 1.5598192 1.5710848 1.6082805 1.6115393 1.6349765 1.6934437 1.9398783 1.9560359 1.9842613 1.9990453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.01464 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116742 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164565 -1.5157968 -1.5104456 -1.5101248 -1.5091794 -1.5076214 -1.5056867 -1.5046736 -1.5034998 -1.5030729 -1.5029261 -1.5022057 -1.5021277 -1.5020448 -1.5011872 -1.5010033 -1.4997805 -1.4980331 -1.4979285 -1.4964392 -0.3235704 -0.1258795 -0.1021886 -0.0696659 0.1684049 0.2520780 0.3363618 0.3831465 0.4042764 0.4564264 0.4961093 0.4961271 0.5146787 0.5175139 0.5257071 0.5427581 0.5560570 0.5596361 0.6972327 0.7502478 0.8744796 0.9152102 0.9185589 0.9515808 1.0242818 1.0272977 1.0503105 1.1271554 1.1776019 1.2798655 1.2803714 1.3216033 1.3344040 1.3368805 1.3798574 1.3843827 1.4098321 1.4173577 1.4522065 1.4929504 1.5199129 1.5517128 1.5551312 1.5598365 1.5710556 1.6082403 1.6114622 1.6348886 1.6934353 1.9400599 1.9567646 1.9835397 1.9989963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.01351 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164565 -1.5157968 -1.5104456 -1.5101248 -1.5091795 -1.5076212 -1.5056869 -1.5046736 -1.5034998 -1.5030723 -1.5029267 -1.5022058 -1.5021277 -1.5020449 -1.5011872 -1.5010032 -1.4997806 -1.4980330 -1.4979286 -1.4964392 -0.3235783 -0.1257552 -0.1023009 -0.0696698 0.1683960 0.2520821 0.3363245 0.3834506 0.4039811 0.4564225 0.4961080 0.4961260 0.5146802 0.5175164 0.5257096 0.5427576 0.5560587 0.5596360 0.6972276 0.7502363 0.8747373 0.9150855 0.9185745 0.9516158 1.0242639 1.0271875 1.0503096 1.1271508 1.1776020 1.2799293 1.2804022 1.3215404 1.3343838 1.3370996 1.3798005 1.3841494 1.4098159 1.4174326 1.4521151 1.4929540 1.5199559 1.5516648 1.5552057 1.5598526 1.5710285 1.6082030 1.6113907 1.6348072 1.6934276 1.9402288 1.9574765 1.9828343 1.9989501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.01239 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045870 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164566 -1.5157967 -1.5104456 -1.5101248 -1.5091796 -1.5076210 -1.5056871 -1.5046736 -1.5034998 -1.5030718 -1.5029273 -1.5022058 -1.5021277 -1.5020450 -1.5011871 -1.5010031 -1.4997807 -1.4980328 -1.4979288 -1.4964392 -0.3235855 -0.1256398 -0.1024054 -0.0696734 0.1683877 0.2520858 0.3362902 0.3837386 0.4037014 0.4564190 0.4961067 0.4961250 0.5146816 0.5175187 0.5257120 0.5427572 0.5560603 0.5596359 0.6972230 0.7502257 0.8749764 0.9149686 0.9185888 0.9516479 1.0242475 1.0270862 1.0503089 1.1271465 1.1776021 1.2799882 1.2804304 1.3214825 1.3343651 1.3373037 1.3797481 1.3839319 1.4098015 1.4175020 1.4520306 1.4929573 1.5199957 1.5516206 1.5552743 1.5598674 1.5710036 1.6081687 1.6113249 1.6347321 1.6934204 1.9403849 1.9581686 1.9821480 1.9989067 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.01126 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045870 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164567 -1.5157967 -1.5104457 -1.5101248 -1.5091796 -1.5076209 -1.5056872 -1.5046736 -1.5034998 -1.5030714 -1.5029278 -1.5022059 -1.5021277 -1.5020451 -1.5011870 -1.5010031 -1.4997808 -1.4980327 -1.4979289 -1.4964392 -0.3235921 -0.1255335 -0.1025017 -0.0696767 0.1683802 0.2520893 0.3362588 0.3840088 0.4034386 0.4564159 0.4961055 0.4961241 0.5146828 0.5175208 0.5257141 0.5427569 0.5560617 0.5596358 0.6972187 0.7502160 0.8751966 0.9148600 0.9186018 0.9516773 1.0242324 1.0269937 1.0503082 1.1271426 1.1776021 1.2800421 1.2804561 1.3214294 1.3343481 1.3374922 1.3797002 1.3837308 1.4097887 1.4175658 1.4519530 1.4929603 1.5200320 1.5515803 1.5553372 1.5598810 1.5709808 1.6081374 1.6112647 1.6346634 1.6934139 1.9405279 1.9588373 1.9814847 1.9988666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.01014 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164567 -1.5157966 -1.5104457 -1.5101248 -1.5091797 -1.5076207 -1.5056874 -1.5046736 -1.5034998 -1.5030709 -1.5029283 -1.5022059 -1.5021277 -1.5020452 -1.5011869 -1.5010030 -1.4997809 -1.4980326 -1.4979291 -1.4964391 -0.3235981 -0.1254365 -0.1025896 -0.0696797 0.1683734 0.2520924 0.3362304 0.3842598 0.4031943 0.4564130 0.4961045 0.4961232 0.5146839 0.5175227 0.5257160 0.5427565 0.5560630 0.5596357 0.6972148 0.7502072 0.8753974 0.9147602 0.9186136 0.9517039 1.0242188 1.0269101 1.0503076 1.1271391 1.1776022 1.2800910 1.2804792 1.3213812 1.3343328 1.3376646 1.3796568 1.3835468 1.4097775 1.4176239 1.4518826 1.4929631 1.5200650 1.5515437 1.5553941 1.5598933 1.5709602 1.6081091 1.6112102 1.6346011 1.6934080 1.9406578 1.9594782 1.9808485 1.9988296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.00901 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164567 -1.5157966 -1.5104457 -1.5101248 -1.5091798 -1.5076206 -1.5056875 -1.5046736 -1.5034998 -1.5030706 -1.5029287 -1.5022060 -1.5021277 -1.5020453 -1.5011869 -1.5010030 -1.4997810 -1.4980325 -1.4979292 -1.4964391 -0.3236034 -0.1253491 -0.1026689 -0.0696823 0.1683673 0.2520952 0.3362050 0.3844901 0.4029699 0.4564105 0.4961035 0.4961225 0.5146849 0.5175244 0.5257178 0.5427562 0.5560642 0.5596356 0.6972114 0.7501994 0.8755783 0.9146697 0.9186242 0.9517278 1.0242066 1.0268353 1.0503070 1.1271360 1.1776022 1.2801349 1.2804999 1.3213381 1.3343190 1.3378203 1.3796178 1.3833804 1.4097677 1.4176761 1.4518193 1.4929655 1.5200945 1.5515109 1.5554451 1.5599043 1.5709418 1.6080837 1.6111614 1.6345453 1.6934027 1.9407743 1.9600861 1.9802450 1.9987962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00788 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140591 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101248 -1.5091798 -1.5076205 -1.5056876 -1.5046736 -1.5034998 -1.5030702 -1.5029291 -1.5022060 -1.5021277 -1.5020454 -1.5011868 -1.5010029 -1.4997810 -1.4980324 -1.4979293 -1.4964391 -0.3236082 -0.1252714 -0.1027394 -0.0696847 0.1683619 0.2520977 0.3361825 0.3846981 0.4027672 0.4564082 0.4961027 0.4961218 0.5146858 0.5175259 0.5257193 0.5427560 0.5560652 0.5596355 0.6972084 0.7501925 0.8757389 0.9145888 0.9186335 0.9517488 1.0241959 1.0267692 1.0503065 1.1271332 1.1776023 1.2801737 1.2805181 1.3212999 1.3343069 1.3379589 1.3795835 1.3832323 1.4097593 1.4177223 1.4517632 1.4929677 1.5201207 1.5514820 1.5554902 1.5599141 1.5709255 1.6080613 1.6111183 1.6344961 1.6933980 1.9408774 1.9606545 1.9796803 1.9987663 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00676 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101248 -1.5091799 -1.5076204 -1.5056877 -1.5046736 -1.5034997 -1.5030699 -1.5029295 -1.5022060 -1.5021278 -1.5020455 -1.5011868 -1.5010029 -1.4997811 -1.4980323 -1.4979294 -1.4964391 -0.3236122 -0.1252037 -0.1028009 -0.0696867 0.1683573 0.2520999 0.3361631 0.3848823 0.4025875 0.4564063 0.4961020 0.4961213 0.5146866 0.5175272 0.5257206 0.5427557 0.5560661 0.5596355 0.6972057 0.7501865 0.8758789 0.9145178 0.9186416 0.9517670 1.0241865 1.0267120 1.0503061 1.1271308 1.1776023 1.2802074 1.2805338 1.3212668 1.3342963 1.3380799 1.3795536 1.3831029 1.4097522 1.4177626 1.4517145 1.4929696 1.5201434 1.5514569 1.5555293 1.5599225 1.5709114 1.6080419 1.6110810 1.6344533 1.6933939 1.9409670 1.9611761 1.9791619 1.9987402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00563 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101248 -1.5091799 -1.5076203 -1.5056878 -1.5046736 -1.5034997 -1.5030697 -1.5029297 -1.5022060 -1.5021278 -1.5020455 -1.5011867 -1.5010029 -1.4997811 -1.4980322 -1.4979294 -1.4964391 -0.3236157 -0.1251461 -0.1028532 -0.0696884 0.1683533 0.2521017 0.3361466 0.3850412 0.4024325 0.4564047 0.4961014 0.4961208 0.5146872 0.5175283 0.5257218 0.5427555 0.5560669 0.5596354 0.6972035 0.7501814 0.8759980 0.9144573 0.9186484 0.9517825 1.0241786 1.0266636 1.0503058 1.1271288 1.1776023 1.2802359 1.2805471 1.3212387 1.3342874 1.3381830 1.3795284 1.3829926 1.4097463 1.4177968 1.4516732 1.4929712 1.5201626 1.5514357 1.5555625 1.5599297 1.5708994 1.6080255 1.6110493 1.6344171 1.6933905 1.9410429 1.9616423 1.9786985 1.9987178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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) : 0.1 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00450 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157965 -1.5104458 -1.5101248 -1.5091800 -1.5076202 -1.5056878 -1.5046736 -1.5034997 -1.5030695 -1.5029300 -1.5022061 -1.5021278 -1.5020456 -1.5011867 -1.5010028 -1.4997812 -1.4980322 -1.4979295 -1.4964391 -0.3236185 -0.1250988 -0.1028963 -0.0696899 0.1683501 0.2521032 0.3361332 0.3851733 0.4023035 0.4564034 0.4961009 0.4961204 0.5146878 0.5175292 0.5257227 0.5427554 0.5560675 0.5596354 0.6972017 0.7501772 0.8760958 0.9144073 0.9186540 0.9517951 1.0241721 1.0266240 1.0503055 1.1271271 1.1776023 1.2802593 1.2805580 1.3212157 1.3342801 1.3382678 1.3795077 1.3829018 1.4097415 1.4178248 1.4516393 1.4929725 1.5201784 1.5514183 1.5555896 1.5599356 1.5708896 1.6080121 1.6110234 1.6343874 1.6933877 1.9411052 1.9620435 1.9782995 1.9986994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00338 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101248 -1.5091800 -1.5076202 -1.5056879 -1.5046736 -1.5034997 -1.5030693 -1.5029301 -1.5022061 -1.5021278 -1.5020456 -1.5011867 -1.5010028 -1.4997812 -1.4980321 -1.4979295 -1.4964391 -0.3236207 -0.1250618 -0.1029299 -0.0696910 0.1683476 0.2521044 0.3361227 0.3852775 0.4022018 0.4564024 0.4961005 0.4961201 0.5146882 0.5175299 0.5257234 0.5427553 0.5560680 0.5596354 0.6972003 0.7501740 0.8761721 0.9143681 0.9186583 0.9518049 1.0241671 1.0265932 1.0503052 1.1271258 1.1776023 1.2802776 1.2805664 1.3211978 1.3342745 1.3383341 1.3794916 1.3828309 1.4097379 1.4178467 1.4516129 1.4929735 1.5201906 1.5514048 1.5556107 1.5599401 1.5708820 1.6080016 1.6110033 1.6343643 1.6933855 1.9411537 1.9623697 1.9779750 1.9986851 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00225 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030692 -1.5029303 -1.5022061 -1.5021278 -1.5020456 -1.5011867 -1.5010028 -1.4997812 -1.4980321 -1.4979296 -1.4964391 -0.3236223 -0.1250354 -0.1029539 -0.0696917 0.1683458 0.2521052 0.3361152 0.3853527 0.4021283 0.4564016 0.4961002 0.4961199 0.5146885 0.5175304 0.5257239 0.5427552 0.5560683 0.5596353 0.6971992 0.7501717 0.8762268 0.9143401 0.9186614 0.9518119 1.0241635 1.0265713 1.0503051 1.1271249 1.1776024 1.2802906 1.2805725 1.3211850 1.3342704 1.3383816 1.3794801 1.3827800 1.4097353 1.4178623 1.4515940 1.4929742 1.5201994 1.5513952 1.5556258 1.5599434 1.5708766 1.6079942 1.6109889 1.6343478 1.6933839 1.9411884 1.9626113 1.9777346 1.9986747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00113 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104459 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029303 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980321 -1.4979296 -1.4964391 -0.3236232 -0.1250195 -0.1029684 -0.0696922 0.1683447 0.2521058 0.3361107 0.3853981 0.4020839 0.4564012 0.4961001 0.4961198 0.5146887 0.5175307 0.5257242 0.5427551 0.5560685 0.5596353 0.6971986 0.7501703 0.8762596 0.9143232 0.9186633 0.9518161 1.0241613 1.0265581 1.0503050 1.1271243 1.1776024 1.2802984 1.2805761 1.3211773 1.3342680 1.3384101 1.3794732 1.3827495 1.4097337 1.4178717 1.4515826 1.4929747 1.5202046 1.5513894 1.5556349 1.5599453 1.5708733 1.6079897 1.6109803 1.6343379 1.6933830 1.9412092 1.9627601 1.9775866 1.9986685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.00000 G MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104459 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029304 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997813 -1.4980321 -1.4979296 -1.4964391 -0.3236236 -0.1250142 -0.1029732 -0.0696924 0.1683444 0.2521059 0.3361092 0.3854133 0.4020691 0.4564010 0.4961000 0.4961197 0.5146887 0.5175308 0.5257243 0.5427551 0.5560686 0.5596353 0.6971984 0.7501699 0.8762706 0.9143175 0.9186639 0.9518176 1.0241606 1.0265537 1.0503049 1.1271241 1.1776024 1.2803010 1.2805773 1.3211747 1.3342672 1.3384197 1.3794709 1.3827393 1.4097332 1.4178749 1.4515789 1.4929748 1.5202064 1.5513874 1.5556379 1.5599460 1.5708722 1.6079882 1.6109774 1.6343346 1.6933827 1.9412161 1.9628103 1.9775366 1.9986664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00100 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104459 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029304 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980322 -1.4979295 -1.4964391 -0.3236232 -0.1250147 -0.1029731 -0.0696931 0.1683462 0.2521046 0.3361046 0.3854150 0.4020738 0.4564012 0.4961000 0.4961198 0.5146886 0.5175307 0.5257244 0.5427550 0.5560685 0.5596354 0.6971987 0.7501704 0.8762706 0.9143172 0.9186614 0.9518178 1.0241605 1.0265537 1.0503034 1.1271243 1.1775997 1.2803010 1.2805791 1.3211714 1.3342688 1.3384171 1.3794747 1.3827395 1.4097313 1.4178658 1.4515842 1.4929742 1.5202050 1.5513987 1.5556321 1.5599323 1.5708876 1.6079945 1.6109814 1.6343364 1.6933838 1.9412153 1.9628106 1.9775367 1.9986654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 584.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00201 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034997 -1.5030691 -1.5029304 -1.5022061 -1.5021278 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980326 -1.4979290 -1.4964391 -0.3236223 -0.1250163 -0.1029727 -0.0696953 0.1683519 0.2521006 0.3360910 0.3854201 0.4020880 0.4564016 0.4961001 0.4961199 0.5146883 0.5175305 0.5257246 0.5427548 0.5560683 0.5596356 0.6971996 0.7501720 0.8762706 0.9143164 0.9186538 0.9518184 1.0241602 1.0265540 1.0502988 1.1271249 1.1775917 1.2803009 1.2805844 1.3211613 1.3342736 1.3384092 1.3794863 1.3827403 1.4097255 1.4178385 1.4516004 1.4929725 1.5202010 1.5514325 1.5556146 1.5598914 1.5709335 1.6080136 1.6109934 1.6343419 1.6933873 1.9412127 1.9628114 1.9775372 1.9986621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00301 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101248 -1.5091800 -1.5076201 -1.5056879 -1.5046736 -1.5034998 -1.5030690 -1.5029305 -1.5022061 -1.5021277 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980334 -1.4979283 -1.4964391 -0.3236207 -0.1250190 -0.1029720 -0.0696989 0.1683613 0.2520939 0.3360682 0.3854286 0.4021117 0.4564023 0.4961001 0.4961201 0.5146878 0.5175302 0.5257249 0.5427544 0.5560680 0.5596359 0.6972010 0.7501747 0.8762706 0.9143149 0.9186412 0.9518195 1.0241597 1.0265545 1.0502911 1.1271258 1.1775783 1.2803008 1.2805934 1.3211445 1.3342816 1.3383962 1.3795054 1.3827416 1.4097160 1.4177930 1.4516273 1.4929696 1.5201942 1.5514889 1.5555856 1.5598240 1.5710092 1.6080454 1.6110134 1.6343509 1.6933930 1.9412084 1.9628127 1.9775380 1.9986567 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00402 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101248 -1.5091800 -1.5076202 -1.5056879 -1.5046736 -1.5034998 -1.5030689 -1.5029305 -1.5022061 -1.5021277 -1.5020457 -1.5011867 -1.5010028 -1.4997812 -1.4980343 -1.4979273 -1.4964391 -0.3236185 -0.1250227 -0.1029710 -0.0697039 0.1683745 0.2520845 0.3360363 0.3854405 0.4021447 0.4564032 0.4961002 0.4961204 0.5146871 0.5175297 0.5257254 0.5427539 0.5560676 0.5596364 0.6972030 0.7501785 0.8762705 0.9143129 0.9186236 0.9518210 1.0241590 1.0265551 1.0502803 1.1271272 1.1775596 1.2803006 1.2806059 1.3211210 1.3342929 1.3383781 1.3795321 1.3827434 1.4097028 1.4177294 1.4516649 1.4929655 1.5201847 1.5515676 1.5555450 1.5597311 1.5711137 1.6080898 1.6110415 1.6343635 1.6934011 1.9412023 1.9628146 1.9775391 1.9986492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00502 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157964 -1.5104458 -1.5101247 -1.5091799 -1.5076202 -1.5056879 -1.5046736 -1.5034999 -1.5030688 -1.5029306 -1.5022060 -1.5021276 -1.5020457 -1.5011867 -1.5010028 -1.4997811 -1.4980356 -1.4979260 -1.4964391 -0.3236156 -0.1250275 -0.1029697 -0.0697104 0.1683914 0.2520724 0.3359954 0.3854558 0.4021872 0.4564044 0.4961004 0.4961208 0.5146862 0.5175292 0.5257261 0.5427532 0.5560670 0.5596370 0.6972056 0.7501833 0.8762705 0.9143103 0.9186010 0.9518229 1.0241582 1.0265559 1.0502664 1.1271289 1.1775356 1.2803004 1.2806220 1.3210907 1.3343073 1.3383551 1.3795659 1.3827457 1.4096861 1.4176479 1.4517131 1.4929603 1.5201726 1.5516687 1.5554929 1.5596141 1.5712456 1.6081469 1.6110775 1.6343798 1.6934114 1.9411946 1.9628169 1.9775406 1.9986394 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00602 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101247 -1.5091799 -1.5076202 -1.5056878 -1.5046736 -1.5034999 -1.5030687 -1.5029307 -1.5022060 -1.5021276 -1.5020457 -1.5011867 -1.5010028 -1.4997811 -1.4980371 -1.4979245 -1.4964391 -0.3236121 -0.1250333 -0.1029682 -0.0697184 0.1684121 0.2520577 0.3359455 0.3854745 0.4022391 0.4564059 0.4961005 0.4961213 0.5146851 0.5175285 0.5257269 0.5427524 0.5560663 0.5596378 0.6972088 0.7501892 0.8762705 0.9143071 0.9185735 0.9518252 1.0241571 1.0265569 1.0502495 1.1271310 1.1775063 1.2803001 1.2806416 1.3210535 1.3343250 1.3383274 1.3796069 1.3827484 1.4096663 1.4175484 1.4517718 1.4929540 1.5201579 1.5517921 1.5554294 1.5594746 1.5714034 1.6082164 1.6111215 1.6343996 1.6934240 1.9411851 1.9628198 1.9775424 1.9986274 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00703 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101247 -1.5091799 -1.5076203 -1.5056878 -1.5046736 -1.5035000 -1.5030685 -1.5029308 -1.5022060 -1.5021275 -1.5020457 -1.5011867 -1.5010028 -1.4997810 -1.4980388 -1.4979228 -1.4964391 -0.3236079 -0.1250402 -0.1029664 -0.0697278 0.1684366 0.2520402 0.3358865 0.3854966 0.4023003 0.4564076 0.4961007 0.4961219 0.5146838 0.5175276 0.5257278 0.5427514 0.5560655 0.5596387 0.6972125 0.7501962 0.8762705 0.9143032 0.9185410 0.9518280 1.0241558 1.0265581 1.0502294 1.1271334 1.1774716 1.2802997 1.2806647 1.3210093 1.3343459 1.3382951 1.3796545 1.3827515 1.4096435 1.4174311 1.4518408 1.4929464 1.5201406 1.5519375 1.5553545 1.5593144 1.5715853 1.6082984 1.6111734 1.6344231 1.6934390 1.9411739 1.9628232 1.9775444 1.9986133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00803 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5141004 -6.5140592 -6.5140520 -6.5119989 -6.5119847 -6.5116746 -6.5116743 -6.5045902 -6.5045871 -6.5045669 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037017 -3.2772309 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157965 -1.5104458 -1.5101247 -1.5091798 -1.5076204 -1.5056877 -1.5046736 -1.5035001 -1.5030684 -1.5029310 -1.5022059 -1.5021274 -1.5020456 -1.5011867 -1.5010028 -1.4997809 -1.4980407 -1.4979209 -1.4964392 -0.3236032 -0.1250482 -0.1029643 -0.0697386 0.1684648 0.2520202 0.3358187 0.3855221 0.4023708 0.4564097 0.4961009 0.4961225 0.5146822 0.5175266 0.5257289 0.5427503 0.5560645 0.5596397 0.6972168 0.7502043 0.8762704 0.9142986 0.9185036 0.9518312 1.0241543 1.0265594 1.0502063 1.1271363 1.1774316 1.2802993 1.2806914 1.3209582 1.3343700 1.3382586 1.3797085 1.3827551 1.4096181 1.4172962 1.4519200 1.4929378 1.5201207 1.5521048 1.5552684 1.5591352 1.5717896 1.6083927 1.6112333 1.6344501 1.6934562 1.9411610 1.9628272 1.9775469 1.9985968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00904 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141004 -6.5140601 -6.5140520 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045671 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164574 -1.5157965 -1.5104465 -1.5101247 -1.5091797 -1.5076432 -1.5056877 -1.5047179 -1.5035032 -1.5030742 -1.5029312 -1.5022059 -1.5021274 -1.5020770 -1.5011867 -1.5010097 -1.4997808 -1.4980536 -1.4979233 -1.4964392 -0.3235978 -0.1250572 -0.1029619 -0.0697510 0.1684967 0.2519973 0.3357420 0.3855502 0.4024504 0.4564119 0.4961011 0.4961232 0.5146749 0.5175256 0.5257301 0.5427490 0.5560621 0.5596409 0.6972216 0.7502121 0.8762704 0.9142932 0.9184613 0.9518348 1.0241512 1.0265607 1.0501801 1.1271393 1.1773863 1.2802989 1.2807216 1.3208999 1.3343972 1.3382181 1.3797684 1.3827589 1.4095906 1.4171372 1.4520092 1.4929280 1.5200936 1.5522887 1.5551691 1.5589389 1.5720145 1.6084965 1.6113011 1.6344808 1.6934674 1.9411370 1.9628170 1.9775496 1.9985781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01004 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141004 -6.5140601 -6.5140520 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164574 -1.5157965 -1.5104465 -1.5101247 -1.5091797 -1.5076434 -1.5056876 -1.5047180 -1.5035034 -1.5030740 -1.5029313 -1.5022058 -1.5021273 -1.5020771 -1.5011867 -1.5010097 -1.4997807 -1.4980555 -1.4979214 -1.4964392 -0.3235917 -0.1250673 -0.1029592 -0.0697647 0.1685325 0.2519719 0.3356565 0.3855825 0.4025393 0.4564145 0.4961014 0.4961241 0.5146729 0.5175243 0.5257314 0.5427475 0.5560609 0.5596422 0.6972271 0.7502223 0.8762703 0.9142872 0.9184142 0.9518388 1.0241493 1.0265625 1.0501509 1.1271429 1.1773356 1.2802984 1.2807553 1.3208344 1.3344277 1.3381739 1.3798339 1.3827631 1.4095613 1.4169676 1.4521083 1.4929170 1.5200688 1.5524994 1.5550609 1.5587271 1.5722582 1.6086150 1.6113768 1.6345150 1.6934892 1.9411206 1.9628219 1.9775526 1.9985570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01104 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141004 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164573 -1.5157966 -1.5104465 -1.5101247 -1.5091796 -1.5076436 -1.5056875 -1.5047180 -1.5035035 -1.5030737 -1.5029315 -1.5022058 -1.5021271 -1.5020772 -1.5011867 -1.5010097 -1.4997806 -1.4980576 -1.4979193 -1.4964392 -0.3235850 -0.1250785 -0.1029563 -0.0697798 0.1685719 0.2519439 0.3355623 0.3856181 0.4026371 0.4564173 0.4961017 0.4961250 0.5146708 0.5175230 0.5257329 0.5427460 0.5560596 0.5596436 0.6972331 0.7502336 0.8762703 0.9142802 0.9183624 0.9518433 1.0241472 1.0265644 1.0501185 1.1271469 1.1772797 1.2802979 1.2807924 1.3207616 1.3344614 1.3381264 1.3799044 1.3827675 1.4095307 1.4167809 1.4522170 1.4929049 1.5200416 1.5527315 1.5549420 1.5585016 1.5725193 1.6087454 1.6114603 1.6345529 1.6935132 1.9411024 1.9628274 1.9775560 1.9985336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.01205 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164573 -1.5157966 -1.5104465 -1.5101247 -1.5091795 -1.5076438 -1.5056875 -1.5047181 -1.5035037 -1.5030735 -1.5029318 -1.5022057 -1.5021270 -1.5020773 -1.5011867 -1.5010097 -1.4997805 -1.4980598 -1.4979171 -1.4964392 -0.3235777 -0.1250907 -0.1029530 -0.0697963 0.1686152 0.2519131 0.3354594 0.3856571 0.4027440 0.4564204 0.4961020 0.4961260 0.5146684 0.5175215 0.5257346 0.5427442 0.5560581 0.5596452 0.6972397 0.7502460 0.8762702 0.9142724 0.9183059 0.9518482 1.0241450 1.0265664 1.0500832 1.1271512 1.1772184 1.2802973 1.2808330 1.3206813 1.3344983 1.3380760 1.3799794 1.3827720 1.4094994 1.4165774 1.4523350 1.4928917 1.5200121 1.5529847 1.5548124 1.5582638 1.5727961 1.6088875 1.6115517 1.6345943 1.6935395 1.9410824 1.9628334 1.9775597 1.9985078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.01305 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164573 -1.5157966 -1.5104464 -1.5101247 -1.5091794 -1.5076440 -1.5056874 -1.5047181 -1.5035039 -1.5030732 -1.5029320 -1.5022057 -1.5021269 -1.5020774 -1.5011867 -1.5010097 -1.4997803 -1.4980621 -1.4979147 -1.4964393 -0.3235697 -0.1251040 -0.1029495 -0.0698143 0.1686621 0.2518798 0.3353480 0.3856994 0.4028598 0.4564238 0.4961023 0.4961271 0.5146659 0.5175199 0.5257364 0.5427424 0.5560565 0.5596469 0.6972469 0.7502595 0.8762701 0.9142636 0.9182448 0.9518535 1.0241425 1.0265687 1.0500447 1.1271560 1.1771519 1.2802966 1.2808769 1.3205934 1.3345383 1.3380229 1.3800582 1.3827766 1.4094680 1.4163575 1.4524622 1.4928773 1.5199804 1.5532586 1.5546723 1.5580152 1.5730873 1.6090412 1.6116509 1.6346394 1.6935681 1.9410608 1.9628400 1.9775637 1.9984795 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01406 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619182 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164572 -1.5157966 -1.5104464 -1.5101247 -1.5091793 -1.5076442 -1.5056873 -1.5047181 -1.5035041 -1.5030728 -1.5029323 -1.5022056 -1.5021268 -1.5020775 -1.5011867 -1.5010097 -1.4997802 -1.4980646 -1.4979122 -1.4964393 -0.3235611 -0.1251184 -0.1029458 -0.0698337 0.1687128 0.2518438 0.3352280 0.3857451 0.4029844 0.4564274 0.4961027 0.4961283 0.5146631 0.5175181 0.5257383 0.5427403 0.5560548 0.5596488 0.6972546 0.7502740 0.8762700 0.9142538 0.9181792 0.9518592 1.0241398 1.0265712 1.0500032 1.1271611 1.1770800 1.2802959 1.2809243 1.3204979 1.3345815 1.3379677 1.3801404 1.3827813 1.4094369 1.4161213 1.4525983 1.4928618 1.5199465 1.5535531 1.5545219 1.5577571 1.5733916 1.6092064 1.6117578 1.6346880 1.6935990 1.9410374 1.9628470 1.9775681 1.9984487 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01506 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116743 -6.5045905 -6.5045871 -6.5045670 -6.5044654 -5.7619238 -5.7619183 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164572 -1.5157967 -1.5104464 -1.5101247 -1.5091792 -1.5076445 -1.5056872 -1.5047182 -1.5035043 -1.5030725 -1.5029325 -1.5022055 -1.5021266 -1.5020776 -1.5011867 -1.5010097 -1.4997800 -1.4980671 -1.4979096 -1.4964393 -0.3235519 -0.1251339 -0.1029417 -0.0698545 0.1687673 0.2518052 0.3350998 0.3857942 0.4031177 0.4564313 0.4961031 0.4961296 0.5146602 0.5175163 0.5257404 0.5427381 0.5560530 0.5596508 0.6972630 0.7502896 0.8762700 0.9142429 0.9181093 0.9518654 1.0241369 1.0265738 1.0499586 1.1271666 1.1770029 1.2802952 1.2809750 1.3203945 1.3346280 1.3379108 1.3802251 1.3827859 1.4094069 1.4158693 1.4527430 1.4928452 1.5199105 1.5538677 1.5543614 1.5574906 1.5737081 1.6093827 1.6118724 1.6347402 1.6936322 1.9410124 1.9628546 1.9775727 1.9984153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01606 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116756 -6.5116742 -6.5045905 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164571 -1.5157967 -1.5104463 -1.5101247 -1.5091791 -1.5076447 -1.5056871 -1.5047182 -1.5035045 -1.5030721 -1.5029328 -1.5022054 -1.5021264 -1.5020777 -1.5011867 -1.5010098 -1.4997799 -1.4980698 -1.4979069 -1.4964393 -0.3235420 -0.1251504 -0.1029373 -0.0698767 0.1688254 0.2517639 0.3349632 0.3858466 0.4032596 0.4564355 0.4961035 0.4961310 0.5146570 0.5175143 0.5257426 0.5427358 0.5560510 0.5596529 0.6972719 0.7503063 0.8762699 0.9142306 0.9180350 0.9518720 1.0241339 1.0265766 1.0499110 1.1271725 1.1769206 1.2802943 1.2810290 1.3202832 1.3346775 1.3378525 1.3803118 1.3827902 1.4093787 1.4156017 1.4528961 1.4928275 1.5198725 1.5541910 1.5542024 1.5572167 1.5740356 1.6095701 1.6119946 1.6347959 1.6936676 1.9409856 1.9628628 1.9775777 1.9983793 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.01707 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045905 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037018 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164571 -1.5157967 -1.5104463 -1.5101247 -1.5091789 -1.5076450 -1.5056870 -1.5047183 -1.5035047 -1.5030717 -1.5029332 -1.5022054 -1.5021263 -1.5020778 -1.5011867 -1.5010098 -1.4997797 -1.4980726 -1.4979041 -1.4964394 -0.3235315 -0.1251680 -0.1029327 -0.0699003 0.1688873 0.2517201 0.3348185 0.3859023 0.4034101 0.4564399 0.4961040 0.4961324 0.5146536 0.5175122 0.5257449 0.5427333 0.5560489 0.5596552 0.6972814 0.7503241 0.8762697 0.9142170 0.9179566 0.9518790 1.0241306 1.0265796 1.0498603 1.1271787 1.1768329 1.2802935 1.2810864 1.3201637 1.3347303 1.3377933 1.3803997 1.3827943 1.4093529 1.4153190 1.4530572 1.4928087 1.5198325 1.5540108 1.5545566 1.5569365 1.5743733 1.6097682 1.6121245 1.6348553 1.6937053 1.9409570 1.9628714 1.9775830 1.9983406 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.01807 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045905 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164570 -1.5157968 -1.5104462 -1.5101247 -1.5091788 -1.5076452 -1.5056869 -1.5047183 -1.5035050 -1.5030713 -1.5029335 -1.5022053 -1.5021261 -1.5020779 -1.5011867 -1.5010098 -1.4997795 -1.4980754 -1.4979012 -1.4964394 -0.3235204 -0.1251867 -0.1029278 -0.0699252 0.1689530 0.2516736 0.3346658 0.3859614 0.4035689 0.4564446 0.4961044 0.4961340 0.5146501 0.5175099 0.5257474 0.5427306 0.5560467 0.5596576 0.6972915 0.7503429 0.8762696 0.9142019 0.9178743 0.9518864 1.0241272 1.0265828 1.0498066 1.1271853 1.1767401 1.2802926 1.2811469 1.3200361 1.3347862 1.3377336 1.3804881 1.3827980 1.4093303 1.4150214 1.4532261 1.4927887 1.5197906 1.5538211 1.5549301 1.5566506 1.5747204 1.6099770 1.6122620 1.6349182 1.6937454 1.9409268 1.9628806 1.9775886 1.9982991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.01908 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045905 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157968 -1.5104462 -1.5101247 -1.5091787 -1.5076455 -1.5056867 -1.5047183 -1.5035052 -1.5030709 -1.5029339 -1.5022052 -1.5021259 -1.5020780 -1.5011867 -1.5010098 -1.4997793 -1.4980783 -1.4978982 -1.4964394 -0.3235086 -0.1252065 -0.1029226 -0.0699516 0.1690223 0.2516246 0.3345051 0.3860238 0.4037359 0.4564496 0.4961049 0.4961356 0.5146463 0.5175075 0.5257501 0.5427278 0.5560444 0.5596602 0.6973021 0.7503628 0.8762695 0.9141850 0.9177882 0.9518943 1.0241235 1.0265862 1.0497498 1.1271923 1.1766420 1.2802916 1.2812106 1.3199002 1.3348453 1.3376739 1.3805762 1.3828012 1.4093116 1.4147094 1.4534024 1.4927677 1.5197469 1.5536222 1.5553226 1.5563599 1.5750763 1.6101961 1.6124070 1.6349846 1.6937876 1.9408948 1.9628903 1.9775946 1.9982547 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.02008 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045905 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164569 -1.5157969 -1.5104462 -1.5101247 -1.5091785 -1.5076458 -1.5056866 -1.5047184 -1.5035055 -1.5030704 -1.5029342 -1.5022051 -1.5021257 -1.5020781 -1.5011867 -1.5010098 -1.4997791 -1.4980813 -1.4978951 -1.4964395 -0.3234962 -0.1252274 -0.1029172 -0.0699793 0.1690953 0.2515729 0.3343366 0.3860895 0.4039111 0.4564548 0.4961055 0.4961374 0.5146423 0.5175050 0.5257529 0.5427249 0.5560419 0.5596629 0.6973133 0.7503838 0.8762694 0.9141663 0.9176985 0.9519025 1.0241196 1.0265898 1.0496900 1.1271997 1.1765386 1.2802906 1.2812775 1.3197559 1.3349075 1.3376146 1.3806632 1.3828036 1.4092977 1.4143834 1.4535858 1.4927456 1.5197014 1.5534142 1.5557336 1.5560650 1.5754404 1.6104254 1.6125594 1.6350547 1.6938322 1.9408611 1.9629005 1.9776008 1.9982074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.02108 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164568 -1.5157969 -1.5104461 -1.5101247 -1.5091784 -1.5076461 -1.5056865 -1.5047184 -1.5035058 -1.5030699 -1.5029346 -1.5022050 -1.5021255 -1.5020782 -1.5011867 -1.5010098 -1.4997789 -1.4980843 -1.4978920 -1.4964395 -0.3234831 -0.1252494 -0.1029114 -0.0700084 0.1691721 0.2515187 0.3341604 0.3861584 0.4040944 0.4564604 0.4961060 0.4961392 0.5146382 0.5175024 0.5257558 0.5427218 0.5560394 0.5596657 0.6973251 0.7504058 0.8762692 0.9141454 0.9176054 0.9519112 1.0241156 1.0265935 1.0496272 1.1272075 1.1764301 1.2802895 1.2813475 1.3196031 1.3349729 1.3375561 1.3807484 1.3828052 1.4092892 1.4140438 1.4537761 1.4927225 1.5196543 1.5531973 1.5557664 1.5561630 1.5758121 1.6106647 1.6127193 1.6351282 1.6938790 1.9408257 1.9629112 1.9776074 1.9981570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.02209 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164567 -1.5157970 -1.5104460 -1.5101247 -1.5091782 -1.5076464 -1.5056863 -1.5047185 -1.5035060 -1.5030694 -1.5029350 -1.5022049 -1.5021253 -1.5020783 -1.5011867 -1.5010098 -1.4997786 -1.4980874 -1.4978889 -1.4964395 -0.3234694 -0.1252724 -0.1029054 -0.0700389 0.1692525 0.2514619 0.3339767 0.3862307 0.4042855 0.4564661 0.4961066 0.4961411 0.5146338 0.5174996 0.5257589 0.5427185 0.5560367 0.5596687 0.6973375 0.7504290 0.8762691 0.9141222 0.9175092 0.9519204 1.0241113 1.0265974 1.0495613 1.1272156 1.1763164 1.2802884 1.2814206 1.3194416 1.3350413 1.3374988 1.3808310 1.3828058 1.4092870 1.4136911 1.4539730 1.4926982 1.5196054 1.5529718 1.5554648 1.5566103 1.5761910 1.6109136 1.6128865 1.6352053 1.6939281 1.9407886 1.9629225 1.9776143 1.9981035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.02309 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045871 -6.5045670 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164566 -1.5157970 -1.5104460 -1.5101247 -1.5091780 -1.5076467 -1.5056862 -1.5047185 -1.5035063 -1.5030689 -1.5029355 -1.5022047 -1.5021250 -1.5020784 -1.5011867 -1.5010099 -1.4997784 -1.4980905 -1.4978857 -1.4964396 -0.3234551 -0.1252966 -0.1028991 -0.0700707 0.1693367 0.2514026 0.3337855 0.3863062 0.4044844 0.4564722 0.4961072 0.4961431 0.5146292 0.5174967 0.5257621 0.5427151 0.5560338 0.5596718 0.6973505 0.7504532 0.8762689 0.9140963 0.9174103 0.9519299 1.0241069 1.0266016 1.0494924 1.1272242 1.1761974 1.2802872 1.2814967 1.3192715 1.3351130 1.3374431 1.3809101 1.3828051 1.4092920 1.4133258 1.4541760 1.4926729 1.5195551 1.5527379 1.5551606 1.5570752 1.5765767 1.6111720 1.6130610 1.6352860 1.6939794 1.9407498 1.9629343 1.9776216 1.9980467 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.02410 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164565 -1.5157971 -1.5104459 -1.5101247 -1.5091778 -1.5076470 -1.5056860 -1.5047185 -1.5035066 -1.5030683 -1.5029359 -1.5022046 -1.5021248 -1.5020784 -1.5011867 -1.5010099 -1.4997781 -1.4980937 -1.4978824 -1.4964396 -0.3234401 -0.1253218 -0.1028925 -0.0701039 0.1694245 0.2513407 0.3335871 0.3863851 0.4046909 0.4564785 0.4961079 0.4961452 0.5146245 0.5174937 0.5257655 0.5427116 0.5560309 0.5596751 0.6973641 0.7504784 0.8762687 0.9140675 0.9173089 0.9519399 1.0241022 1.0266059 1.0494205 1.1272330 1.1760734 1.2802860 1.2815757 1.3190927 1.3351877 1.3373894 1.3809849 1.3828031 1.4093048 1.4129484 1.4543849 1.4926466 1.5195031 1.5524959 1.5548542 1.5575572 1.5769688 1.6114397 1.6132427 1.6353701 1.6940330 1.9407092 1.9629466 1.9776291 1.9979865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.02510 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044655 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164565 -1.5157971 -1.5104459 -1.5101247 -1.5091777 -1.5076473 -1.5056859 -1.5047186 -1.5035069 -1.5030678 -1.5029364 -1.5022045 -1.5021245 -1.5020785 -1.5011867 -1.5010099 -1.4997779 -1.4980969 -1.4978791 -1.4964396 -0.3234245 -0.1253482 -0.1028857 -0.0701384 0.1695160 0.2512763 0.3333814 0.3864671 0.4049049 0.4564851 0.4961086 0.4961473 0.5146195 0.5174905 0.5257690 0.5427078 0.5560278 0.5596785 0.6973782 0.7505048 0.8762685 0.9140353 0.9172054 0.9519503 1.0240974 1.0266104 1.0493457 1.1272423 1.1759441 1.2802847 1.2816576 1.3189051 1.3352655 1.3373380 1.3810548 1.3827994 1.4093262 1.4125593 1.4545995 1.4926192 1.5194498 1.5522459 1.5545459 1.5580562 1.5773671 1.6117164 1.6134315 1.6354578 1.6940889 1.9406670 1.9629595 1.9776370 1.9979229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.02610 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164564 -1.5157972 -1.5104458 -1.5101247 -1.5091775 -1.5076476 -1.5056857 -1.5047186 -1.5035073 -1.5030672 -1.5029369 -1.5022044 -1.5021243 -1.5020786 -1.5011867 -1.5010099 -1.4997776 -1.4981002 -1.4978758 -1.4964397 -0.3234083 -0.1253756 -0.1028785 -0.0701742 0.1696112 0.2512094 0.3331688 0.3865524 0.4051263 0.4564919 0.4961093 0.4961496 0.5146143 0.5174872 0.5257727 0.5427040 0.5560246 0.5596820 0.6973929 0.7505322 0.8762683 0.9139994 0.9171004 0.9519611 1.0240923 1.0266151 1.0492678 1.1272520 1.1758097 1.2802834 1.2817423 1.3187087 1.3353465 1.3372893 1.3811189 1.3827938 1.4093572 1.4121593 1.4548193 1.4925908 1.5193950 1.5519882 1.5542362 1.5585717 1.5777712 1.6120019 1.6136275 1.6355490 1.6941470 1.9406230 1.9629728 1.9776452 1.9978556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.02711 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141003 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164563 -1.5157972 -1.5104457 -1.5101247 -1.5091773 -1.5076479 -1.5056855 -1.5047186 -1.5035076 -1.5030665 -1.5029374 -1.5022042 -1.5021240 -1.5020787 -1.5011867 -1.5010099 -1.4997773 -1.4981035 -1.4978724 -1.4964397 -0.3233914 -0.1254042 -0.1028711 -0.0702113 0.1697101 0.2511400 0.3329492 0.3866409 0.4053549 0.4564990 0.4961100 0.4961519 0.5146090 0.5174838 0.5257765 0.5426999 0.5560213 0.5596857 0.6974082 0.7505607 0.8762681 0.9139592 0.9169942 0.9519723 1.0240871 1.0266200 1.0491869 1.1272620 1.1756702 1.2802820 1.2818298 1.3185035 1.3354305 1.3372437 1.3811766 1.3827860 1.4093983 1.4117488 1.4550440 1.4925613 1.5193388 1.5517230 1.5539253 1.5591033 1.5781811 1.6122960 1.6138305 1.6356437 1.6942074 1.9405773 1.9629867 1.9776537 1.9977845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.02811 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5141002 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164562 -1.5157973 -1.5104457 -1.5101246 -1.5091770 -1.5076483 -1.5056853 -1.5047187 -1.5035079 -1.5030659 -1.5029379 -1.5022041 -1.5021237 -1.5020788 -1.5011867 -1.5010100 -1.4997770 -1.4981068 -1.4978690 -1.4964398 -0.3233739 -0.1254339 -0.1028634 -0.0702498 0.1698126 0.2510681 0.3327229 0.3867327 0.4055905 0.4565064 0.4961107 0.4961544 0.5146034 0.5174803 0.5257804 0.5426957 0.5560179 0.5596895 0.6974241 0.7505903 0.8762679 0.9139142 0.9168874 0.9519840 1.0240816 1.0266251 1.0491030 1.1272724 1.1755256 1.2802806 1.2819200 1.3182895 1.3355176 1.3372013 1.3812270 1.3827758 1.4094503 1.4113284 1.4552735 1.4925309 1.5192814 1.5514505 1.5536134 1.5596507 1.5785963 1.6125984 1.6140405 1.6357419 1.6942700 1.9405299 1.9630011 1.9776625 1.9977095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.02912 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164561 -1.5157974 -1.5104456 -1.5101246 -1.5091768 -1.5076486 -1.5056852 -1.5047187 -1.5035083 -1.5030653 -1.5029384 -1.5022039 -1.5021234 -1.5020789 -1.5011867 -1.5010100 -1.4997767 -1.4981101 -1.4978656 -1.4964398 -0.3233557 -0.1254647 -0.1028554 -0.0702895 0.1699187 0.2509937 0.3324900 0.3868276 0.4058331 0.4565141 0.4961115 0.4961569 0.5145976 0.5174766 0.5257845 0.5426914 0.5560144 0.5596935 0.6974406 0.7506209 0.8762676 0.9138639 0.9167806 0.9519960 1.0240760 1.0266304 1.0490161 1.1272832 1.1753759 1.2802791 1.2820128 1.3180668 1.3356078 1.3371625 1.3812695 1.3827629 1.4095139 1.4108987 1.4555073 1.4924995 1.5192226 1.5511711 1.5533010 1.5602136 1.5790169 1.6129089 1.6142573 1.6358436 1.6943349 1.9404808 1.9630161 1.9776716 1.9976304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03012 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164560 -1.5157974 -1.5104455 -1.5101246 -1.5091766 -1.5076490 -1.5056850 -1.5047187 -1.5035086 -1.5030646 -1.5029390 -1.5022038 -1.5021231 -1.5020790 -1.5011867 -1.5010100 -1.4997764 -1.4981135 -1.4978621 -1.4964399 -0.3233369 -0.1254966 -0.1028472 -0.0703305 0.1700285 0.2509169 0.3322506 0.3869257 0.4060825 0.4565220 0.4961123 0.4961595 0.5145916 0.5174728 0.5257888 0.5426869 0.5560107 0.5596976 0.6974577 0.7506526 0.8762673 0.9138077 0.9166744 0.9520085 1.0240702 1.0266359 1.0489263 1.1272943 1.1752211 1.2802775 1.2821081 1.3178354 1.3357011 1.3371275 1.3813036 1.3827468 1.4095898 1.4104606 1.4557452 1.4924670 1.5191626 1.5508848 1.5529881 1.5607915 1.5794426 1.6132273 1.6144810 1.6359488 1.6944020 1.9404300 1.9630315 1.9776811 1.9975471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03112 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116755 -6.5116742 -6.5045904 -6.5045870 -6.5045669 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164558 -1.5157975 -1.5104454 -1.5101246 -1.5091764 -1.5076494 -1.5056848 -1.5047188 -1.5035090 -1.5030639 -1.5029396 -1.5022036 -1.5021228 -1.5020790 -1.5011867 -1.5010100 -1.4997761 -1.4981169 -1.4978586 -1.4964399 -0.3233175 -0.1255296 -0.1028386 -0.0703728 0.1701419 0.2508376 0.3320049 0.3870270 0.4063385 0.4565302 0.4961132 0.4961622 0.5145855 0.5174689 0.5257932 0.5426822 0.5560069 0.5597019 0.6974753 0.7506854 0.8762671 0.9137449 0.9165695 0.9520214 1.0240641 1.0266416 1.0488335 1.1273058 1.1750613 1.2802759 1.2822060 1.3175954 1.3357974 1.3370965 1.3813286 1.3827273 1.4096785 1.4100145 1.4559868 1.4924336 1.5191015 1.5505919 1.5526750 1.5613843 1.5798734 1.6135534 1.6147114 1.6360574 1.6944713 1.9403774 1.9630475 1.9776909 1.9974594 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03213 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140601 -6.5140521 -6.5119989 -6.5119855 -6.5116754 -6.5116742 -6.5045904 -6.5045870 -6.5045668 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164557 -1.5157976 -1.5104454 -1.5101246 -1.5091761 -1.5076497 -1.5056846 -1.5047188 -1.5035094 -1.5030632 -1.5029402 -1.5022035 -1.5021225 -1.5020791 -1.5011867 -1.5010100 -1.4997757 -1.4981203 -1.4978551 -1.4964400 -0.3232975 -0.1255638 -0.1028298 -0.0704164 0.1702590 0.2507559 0.3317529 0.3871314 0.4066010 0.4565386 0.4961140 0.4961650 0.5145791 0.5174649 0.5257977 0.5426774 0.5560030 0.5597063 0.6974936 0.7507193 0.8762668 0.9136748 0.9164667 0.9520347 1.0240579 1.0266475 1.0487378 1.1273177 1.1748964 1.2802743 1.2823062 1.3173468 1.3358967 1.3370697 1.3813441 1.3827038 1.4095612 1.4097807 1.4562320 1.4923993 1.5190391 1.5502926 1.5523620 1.5619914 1.5803090 1.6138870 1.6149485 1.6361695 1.6945428 1.9403232 1.9630640 1.9777010 1.9973671 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03313 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140602 -6.5140521 -6.5119989 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045668 -6.5044656 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164556 -1.5157976 -1.5104453 -1.5101246 -1.5091759 -1.5076501 -1.5056843 -1.5047188 -1.5035098 -1.5030624 -1.5029408 -1.5022033 -1.5021222 -1.5020792 -1.5011867 -1.5010101 -1.4997754 -1.4981237 -1.4978515 -1.4964400 -0.3232768 -0.1255991 -0.1028207 -0.0704612 0.1703796 0.2506718 0.3314950 0.3872390 0.4068699 0.4565473 0.4961149 0.4961679 0.5145726 0.5174607 0.5258024 0.5426724 0.5559990 0.5597109 0.6975124 0.7507542 0.8762664 0.9135967 0.9163665 0.9520485 1.0240514 1.0266536 1.0486391 1.1273300 1.1747265 1.2802725 1.2824088 1.3170897 1.3359991 1.3370473 1.3813495 1.3826760 1.4091015 1.4098967 1.4564804 1.4923640 1.5189756 1.5499872 1.5520491 1.5626126 1.5807495 1.6142278 1.6151921 1.6362851 1.6946166 1.9402672 1.9630811 1.9777114 1.9972700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.03414 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140602 -6.5140521 -6.5119989 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045668 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164555 -1.5157977 -1.5104452 -1.5101246 -1.5091756 -1.5076505 -1.5056841 -1.5047189 -1.5035102 -1.5030616 -1.5029414 -1.5022031 -1.5021218 -1.5020793 -1.5011867 -1.5010101 -1.4997750 -1.4981272 -1.4978480 -1.4964401 -0.3232554 -0.1256356 -0.1028114 -0.0705072 0.1705039 0.2505853 0.3312311 0.3873497 0.4071450 0.4565563 0.4961158 0.4961709 0.5145658 0.5174564 0.5258073 0.5426673 0.5559949 0.5597156 0.6975318 0.7507902 0.8762661 0.9135100 0.9162698 0.9520626 1.0240448 1.0266599 1.0485374 1.1273426 1.1745516 1.2802708 1.2825135 1.3168244 1.3361045 1.3370294 1.3813445 1.3826434 1.4086362 1.4100270 1.4567317 1.4923277 1.5189110 1.5496758 1.5517365 1.5632475 1.5811948 1.6145757 1.6154423 1.6364041 1.6946926 1.9402096 1.9630986 1.9777221 1.9971679 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03514 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045668 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164553 -1.5157978 -1.5104451 -1.5101246 -1.5091754 -1.5076509 -1.5056839 -1.5047189 -1.5035106 -1.5030609 -1.5029421 -1.5022029 -1.5021215 -1.5020794 -1.5011867 -1.5010101 -1.4997747 -1.4981306 -1.4978444 -1.4964402 -0.3232335 -0.1256732 -0.1028017 -0.0705545 0.1706317 0.2504964 0.3309614 0.3874635 0.4074262 0.4565656 0.4961168 0.4961739 0.5145588 0.5174519 0.5258122 0.5426620 0.5559906 0.5597204 0.6975519 0.7508272 0.8762657 0.9134141 0.9161771 0.9520772 1.0240380 1.0266664 1.0484328 1.1273557 1.1743718 1.2802689 1.2826205 1.3165509 1.3362128 1.3370162 1.3813287 1.3826055 1.4081661 1.4101721 1.4569858 1.4922906 1.5188453 1.5493586 1.5514244 1.5638959 1.5816447 1.6149304 1.6156990 1.6365265 1.6947709 1.9401502 1.9631167 1.9777332 1.9970605 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03614 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141002 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045668 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164552 -1.5157979 -1.5104450 -1.5101246 -1.5091751 -1.5076513 -1.5056837 -1.5047189 -1.5035110 -1.5030601 -1.5029427 -1.5022028 -1.5021211 -1.5020795 -1.5011867 -1.5010101 -1.4997743 -1.4981341 -1.4978408 -1.4964402 -0.3232108 -0.1257119 -0.1027918 -0.0706030 0.1707632 0.2504051 0.3306860 0.3875804 0.4077133 0.4565751 0.4961177 0.4961771 0.5145517 0.5174474 0.5258174 0.5426565 0.5559863 0.5597254 0.6975725 0.7508654 0.8762653 0.9133084 0.9160889 0.9520922 1.0240309 1.0266731 1.0483253 1.1273690 1.1741870 1.2802671 1.2827294 1.3162693 1.3363242 1.3370077 1.3813019 1.3825616 1.4076921 1.4103321 1.4572423 1.4922525 1.5187786 1.5490359 1.5511130 1.5645573 1.5820992 1.6152917 1.6159620 1.6366524 1.6948513 1.9400891 1.9631353 1.9777446 1.9969478 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.03715 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045668 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164551 -1.5157980 -1.5104449 -1.5101246 -1.5091748 -1.5076517 -1.5056834 -1.5047190 -1.5035114 -1.5030592 -1.5029434 -1.5022026 -1.5021208 -1.5020795 -1.5011867 -1.5010102 -1.4997739 -1.4981376 -1.4978372 -1.4964403 -0.3231876 -0.1257518 -0.1027816 -0.0706526 0.1708982 0.2503115 0.3304052 0.3877004 0.4080062 0.4565849 0.4961187 0.4961803 0.5145443 0.5174427 0.5258227 0.5426509 0.5559818 0.5597306 0.6975937 0.7509046 0.8762649 0.9131925 0.9160058 0.9521076 1.0240237 1.0266800 1.0482149 1.1273828 1.1739972 1.2802651 1.2828403 1.3159799 1.3364386 1.3370040 1.3812638 1.3825112 1.4072151 1.4105074 1.4575009 1.4922135 1.5187108 1.5487078 1.5508023 1.5652315 1.5825584 1.6156595 1.6162312 1.6367817 1.6949340 1.9400264 1.9631544 1.9777563 1.9968293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.03815 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045667 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164549 -1.5157980 -1.5104448 -1.5101246 -1.5091745 -1.5076522 -1.5056832 -1.5047190 -1.5035118 -1.5030584 -1.5029441 -1.5022024 -1.5021204 -1.5020796 -1.5011867 -1.5010102 -1.4997735 -1.4981411 -1.4978336 -1.4964403 -0.3231637 -0.1257929 -0.1027712 -0.0707035 0.1710368 0.2502156 0.3301190 0.3878234 0.4083048 0.4565949 0.4961198 0.4961836 0.5145368 0.5174379 0.5258281 0.5426451 0.5559772 0.5597359 0.6976155 0.7509449 0.8762645 0.9130662 0.9159280 0.9521234 1.0240163 1.0266871 1.0481016 1.1273969 1.1738025 1.2802631 1.2829531 1.3156828 1.3365559 1.3370052 1.3812145 1.3824537 1.4067360 1.4106981 1.4577615 1.4921737 1.5186421 1.5483745 1.5504926 1.5659181 1.5830221 1.6160335 1.6165067 1.6369143 1.6950188 1.9399619 1.9631741 1.9777683 1.9967049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.03916 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045667 -6.5044657 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164548 -1.5157981 -1.5104447 -1.5101245 -1.5091742 -1.5076526 -1.5056829 -1.5047190 -1.5035123 -1.5030575 -1.5029448 -1.5022022 -1.5021200 -1.5020797 -1.5011867 -1.5010102 -1.4997731 -1.4981446 -1.4978300 -1.4964404 -0.3231392 -0.1258351 -0.1027604 -0.0707555 0.1711789 0.2501174 0.3298275 0.3879495 0.4086090 0.4566052 0.4961208 0.4961870 0.5145290 0.5174329 0.5258337 0.5426392 0.5559725 0.5597413 0.6976379 0.7509862 0.8762640 0.9129292 0.9158558 0.9521396 1.0240086 1.0266945 1.0479854 1.1274115 1.1736030 1.2802610 1.2830676 1.3153783 1.3366762 1.3370114 1.3811537 1.3823882 1.4062559 1.4109043 1.4580239 1.4921330 1.5185723 1.5480363 1.5501838 1.5666169 1.5834903 1.6164136 1.6167883 1.6370504 1.6951059 1.9398957 1.9631942 1.9777806 1.9965743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04016 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140521 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045667 -6.5044658 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164546 -1.5157982 -1.5104446 -1.5101245 -1.5091739 -1.5076530 -1.5056826 -1.5047190 -1.5035127 -1.5030566 -1.5029456 -1.5022020 -1.5021196 -1.5020798 -1.5011867 -1.5010102 -1.4997727 -1.4981481 -1.4978263 -1.4964405 -0.3231141 -0.1258785 -0.1027494 -0.0708087 0.1713246 0.2500168 0.3295310 0.3880786 0.4089185 0.4566158 0.4961219 0.4961905 0.5145211 0.5174279 0.5258394 0.5426331 0.5559677 0.5597469 0.6976609 0.7510286 0.8762635 0.9127815 0.9157891 0.9521563 1.0240008 1.0267020 1.0478663 1.1274263 1.1733985 1.2802589 1.2831837 1.3150664 1.3367994 1.3370224 1.3810816 1.3823140 1.4057758 1.4111260 1.4582877 1.4920914 1.5185015 1.5476932 1.5498762 1.5673274 1.5839630 1.6167996 1.6170759 1.6371898 1.6951951 1.9398278 1.9632149 1.9777933 1.9964373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04116 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045903 -6.5045870 -6.5045667 -6.5044658 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164545 -1.5157983 -1.5104445 -1.5101245 -1.5091736 -1.5076535 -1.5056824 -1.5047191 -1.5035132 -1.5030557 -1.5029463 -1.5022018 -1.5021192 -1.5020798 -1.5011867 -1.5010103 -1.4997722 -1.4981516 -1.4978226 -1.4964405 -0.3230883 -0.1259230 -0.1027381 -0.0708631 0.1714738 0.2499140 0.3292294 0.3882107 0.4092333 0.4566266 0.4961230 0.4961941 0.5145129 0.5174227 0.5258453 0.5426268 0.5559628 0.5597527 0.6976846 0.7510721 0.8762630 0.9126232 0.9157280 0.9521734 1.0239928 1.0267097 1.0477443 1.1274416 1.1731892 1.2802567 1.2833013 1.3147475 1.3369256 1.3370384 1.3809982 1.3822304 1.4052968 1.4113632 1.4585528 1.4920490 1.5184297 1.5473454 1.5495699 1.5680496 1.5844402 1.6171914 1.6173696 1.6373327 1.6952866 1.9397583 1.9632361 1.9778062 1.9962935 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04217 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116754 -6.5116742 -6.5045902 -6.5045870 -6.5045667 -6.5044658 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164543 -1.5157984 -1.5104444 -1.5101245 -1.5091733 -1.5076539 -1.5056821 -1.5047191 -1.5035136 -1.5030548 -1.5029471 -1.5022016 -1.5021188 -1.5020799 -1.5011867 -1.5010103 -1.4997718 -1.4981551 -1.4978190 -1.4964406 -0.3230618 -0.1259687 -0.1027265 -0.0709185 0.1716265 0.2498090 0.3289231 0.3883458 0.4095532 0.4566377 0.4961242 0.4961978 0.5145046 0.5174173 0.5258514 0.5426204 0.5559577 0.5597586 0.6977088 0.7511166 0.8762625 0.9124545 0.9156722 0.9521908 1.0239845 1.0267177 1.0476195 1.1274572 1.1729751 1.2802545 1.2834204 1.3144217 1.3370547 1.3370594 1.3809036 1.3821365 1.4048201 1.4116159 1.4588189 1.4920058 1.5183570 1.5469932 1.5492649 1.5687829 1.5849219 1.6175886 1.6176690 1.6374788 1.6953802 1.9396870 1.9632579 1.9778195 1.9961426 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04317 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141001 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116742 -6.5045902 -6.5045870 -6.5045666 -6.5044658 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164542 -1.5157985 -1.5104443 -1.5101245 -1.5091730 -1.5076544 -1.5056818 -1.5047191 -1.5035141 -1.5030539 -1.5029479 -1.5022013 -1.5021184 -1.5020800 -1.5011868 -1.5010103 -1.4997713 -1.4981586 -1.4978153 -1.4964407 -0.3230348 -0.1260157 -0.1027147 -0.0709751 0.1717827 0.2497017 0.3286120 0.3884838 0.4098781 0.4566491 0.4961253 0.4962015 0.5144961 0.5174119 0.5258575 0.5426138 0.5559526 0.5597647 0.6977336 0.7511622 0.8762619 0.9122758 0.9156215 0.9522087 1.0239761 1.0267259 1.0474918 1.1274732 1.1727562 1.2802521 1.2835407 1.3140892 1.3370852 1.3371866 1.3807981 1.3820312 1.4043468 1.4118839 1.4590859 1.4919618 1.5182834 1.5466367 1.5489613 1.5695272 1.5854081 1.6179743 1.6179913 1.6376284 1.6954760 1.9396140 1.9632801 1.9778331 1.9959844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.04418 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116742 -6.5045902 -6.5045869 -6.5045666 -6.5044658 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772311 -3.2772247 -3.2565231 -3.2565226 -1.5164540 -1.5157986 -1.5104442 -1.5101245 -1.5091726 -1.5076548 -1.5056815 -1.5047192 -1.5035146 -1.5030529 -1.5029487 -1.5022011 -1.5021180 -1.5020801 -1.5011868 -1.5010103 -1.4997709 -1.4981622 -1.4978116 -1.4964408 -0.3230071 -0.1260638 -0.1027025 -0.0710328 0.1719425 0.2495922 0.3282963 0.3886248 0.4102079 0.4566607 0.4961265 0.4962054 0.5144874 0.5174063 0.5258639 0.5426070 0.5559473 0.5597709 0.6977590 0.7512089 0.8762613 0.9120872 0.9155757 0.9522270 1.0239675 1.0267343 1.0473612 1.1274896 1.1725325 1.2802497 1.2836622 1.3137504 1.3371160 1.3373215 1.3806819 1.3819137 1.4038783 1.4121670 1.4593536 1.4919170 1.5182088 1.5462760 1.5486593 1.5702822 1.5858988 1.6182853 1.6183992 1.6377812 1.6955740 1.9395394 1.9633029 1.9778470 1.9958185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04518 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116742 -6.5045902 -6.5045869 -6.5045666 -6.5044659 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772310 -3.2772247 -3.2565231 -3.2565226 -1.5164538 -1.5157987 -1.5104441 -1.5101245 -1.5091723 -1.5076553 -1.5056812 -1.5047192 -1.5035151 -1.5030519 -1.5029495 -1.5022009 -1.5021175 -1.5020801 -1.5011868 -1.5010104 -1.4997704 -1.4981657 -1.4978079 -1.4964408 -0.3229787 -0.1261131 -0.1026901 -0.0710915 0.1721057 0.2494805 0.3279761 0.3887688 0.4105424 0.4566726 0.4961278 0.4962093 0.5144784 0.5174006 0.5258704 0.5426001 0.5559420 0.5597772 0.6977850 0.7512567 0.8762607 0.9118892 0.9155342 0.9522457 1.0239586 1.0267429 1.0472278 1.1275063 1.1723040 1.2802473 1.2837847 1.3134054 1.3371515 1.3374592 1.3805553 1.3817829 1.4034158 1.4124650 1.4596218 1.4918714 1.5181333 1.5459113 1.5483589 1.5710476 1.5863939 1.6186020 1.6188121 1.6379374 1.6956741 1.9394630 1.9633261 1.9778612 1.9956446 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04618 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116741 -6.5045902 -6.5045869 -6.5045666 -6.5044659 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772310 -3.2772247 -3.2565231 -3.2565226 -1.5164537 -1.5157988 -1.5104439 -1.5101245 -1.5091720 -1.5076558 -1.5056809 -1.5047192 -1.5035156 -1.5030509 -1.5029504 -1.5022007 -1.5021171 -1.5020802 -1.5011868 -1.5010104 -1.4997699 -1.4981693 -1.4978042 -1.4964409 -0.3229498 -0.1261636 -0.1026775 -0.0711514 0.1722724 0.2493666 0.3276515 0.3889156 0.4108815 0.4566848 0.4961290 0.4962133 0.5144693 0.5173948 0.5258770 0.5425930 0.5559365 0.5597838 0.6978117 0.7513055 0.8762600 0.9116822 0.9154969 0.9522648 1.0239496 1.0267517 1.0470916 1.1275234 1.1720708 1.2802448 1.2839081 1.3130544 1.3371919 1.3375998 1.3804186 1.3816378 1.4029606 1.4127776 1.4598903 1.4918251 1.5180568 1.5455428 1.5480603 1.5718231 1.5868935 1.6189242 1.6192300 1.6380969 1.6957765 1.9393850 1.9633499 1.9778758 1.9954623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04719 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116741 -6.5045902 -6.5045869 -6.5045666 -6.5044659 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772310 -3.2772247 -3.2565231 -3.2565226 -1.5164535 -1.5157989 -1.5104438 -1.5101244 -1.5091716 -1.5076563 -1.5056806 -1.5047192 -1.5035161 -1.5030499 -1.5029512 -1.5022004 -1.5021166 -1.5020803 -1.5011868 -1.5010104 -1.4997694 -1.4981728 -1.4978005 -1.4964410 -0.3229202 -0.1262153 -0.1026645 -0.0712122 0.1724425 0.2492506 0.3273228 0.3890654 0.4112251 0.4566972 0.4961303 0.4962175 0.5144600 0.5173888 0.5258838 0.5425857 0.5559310 0.5597905 0.6978389 0.7513554 0.8762593 0.9114666 0.9154633 0.9522844 1.0239404 1.0267608 1.0469526 1.1275409 1.1718329 1.2802422 1.2840323 1.3126977 1.3372370 1.3377432 1.3802722 1.3814773 1.4025141 1.4131044 1.4601588 1.4917781 1.5179795 1.5451706 1.5477634 1.5726085 1.5873976 1.6192519 1.6196526 1.6382597 1.6958809 1.9393052 1.9633743 1.9778906 1.9952714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04819 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119988 -6.5119855 -6.5116753 -6.5116741 -6.5045902 -6.5045869 -6.5045665 -6.5044659 -5.7619238 -5.7619183 -3.3037100 -3.3037019 -3.2772310 -3.2772247 -3.2565231 -3.2565226 -1.5164533 -1.5157990 -1.5104437 -1.5101244 -1.5091712 -1.5076568 -1.5056803 -1.5047193 -1.5035166 -1.5030488 -1.5029521 -1.5022002 -1.5021162 -1.5020804 -1.5011868 -1.5010104 -1.4997689 -1.4981764 -1.4977968 -1.4964411 -0.3228899 -0.1262682 -0.1026513 -0.0712742 0.1726161 0.2491324 0.3269899 0.3892179 0.4115731 0.4567099 0.4961316 0.4962217 0.5144505 0.5173827 0.5258908 0.5425783 0.5559253 0.5597973 0.6978668 0.7514063 0.8762586 0.9112426 0.9154332 0.9523043 1.0239310 1.0267701 1.0468108 1.1275587 1.1715904 1.2802395 1.2841570 1.3123356 1.3372868 1.3378894 1.3801165 1.3813003 1.4020776 1.4134452 1.4604274 1.4917303 1.5179012 1.5447948 1.5474685 1.5734034 1.5879062 1.6195850 1.6200798 1.6384258 1.6959876 1.9392238 1.9633991 1.9779058 1.9950713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.04920 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141000 -6.5140602 -6.5140522 -6.5119970 -6.5119851 -6.5116739 -6.5116727 -6.5045895 -6.5045865 -6.5045658 -6.5044644 -5.7619238 -5.7619182 -3.3037099 -3.3037019 -3.2772293 -3.2772247 -3.2565225 -3.2565223 -1.5164437 -1.5157861 -1.5104430 -1.5101059 -1.5091709 -1.5076573 -1.5056800 -1.5047193 -1.5035162 -1.5030477 -1.5029259 -1.5021999 -1.5021003 -1.5020804 -1.5011868 -1.5010105 -1.4997659 -1.4981799 -1.4977225 -1.4964399 -0.3228590 -0.1263219 -0.1026371 -0.0713370 0.1727931 0.2490123 0.3266530 0.3893740 0.4119255 0.4567229 0.4961330 0.4962259 0.5144408 0.5173765 0.5259206 0.5425746 0.5559228 0.5598043 0.6978955 0.7514583 0.8762578 0.9110131 0.9154064 0.9523246 1.0239213 1.0267807 1.0466662 1.1275769 1.1713431 1.2802377 1.2842824 1.3119695 1.3373419 1.3380385 1.3799552 1.3811065 1.4016539 1.4138015 1.4606958 1.4916818 1.5178248 1.5444156 1.5471766 1.5742248 1.5884357 1.6199506 1.6205115 1.6385951 1.6961033 1.9392071 1.9634245 1.9779213 1.9949108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05020 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140999 -6.5140602 -6.5140522 -6.5119970 -6.5119851 -6.5116739 -6.5116727 -6.5045895 -6.5045865 -6.5045658 -6.5044644 -5.7619238 -5.7619183 -3.3037099 -3.3037019 -3.2772293 -3.2772247 -3.2565225 -3.2565223 -1.5164435 -1.5157863 -1.5104429 -1.5101059 -1.5091705 -1.5076578 -1.5056797 -1.5047193 -1.5035167 -1.5030466 -1.5029271 -1.5021997 -1.5020997 -1.5020805 -1.5011868 -1.5010105 -1.4997653 -1.4981835 -1.4977189 -1.4964400 -0.3228275 -0.1263773 -0.1026233 -0.0714010 0.1729735 0.2488899 0.3263122 0.3895323 0.4122819 0.4567361 0.4961343 0.4962303 0.5144309 0.5173702 0.5259278 0.5425668 0.5559170 0.5598115 0.6979246 0.7515114 0.8762570 0.9107735 0.9153821 0.9523454 1.0239115 1.0267905 1.0465188 1.1275955 1.1710913 1.2802349 1.2844079 1.3115971 1.3374008 1.3381903 1.3797822 1.3808932 1.4012414 1.4141691 1.4609639 1.4916327 1.5177447 1.5440331 1.5468857 1.5750382 1.5889534 1.6202941 1.6209476 1.6387677 1.6962142 1.9391221 1.9634503 1.9779371 1.9946896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05120 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140999 -6.5140602 -6.5140522 -6.5119970 -6.5119851 -6.5116739 -6.5116727 -6.5045895 -6.5045865 -6.5045658 -6.5044644 -5.7619238 -5.7619183 -3.3037099 -3.3037019 -3.2772293 -3.2772247 -3.2565225 -3.2565223 -1.5164434 -1.5157865 -1.5104428 -1.5101059 -1.5091701 -1.5076584 -1.5056793 -1.5047193 -1.5035172 -1.5030455 -1.5029282 -1.5021994 -1.5020991 -1.5020806 -1.5011868 -1.5010105 -1.4997648 -1.4981870 -1.4977153 -1.4964401 -0.3227954 -0.1264339 -0.1026092 -0.0714659 0.1731574 0.2487655 0.3259677 0.3896933 0.4126424 0.4567496 0.4961357 0.4962348 0.5144208 0.5173637 0.5259352 0.5425588 0.5559110 0.5598188 0.6979543 0.7515655 0.8762562 0.9105267 0.9153604 0.9523665 1.0239015 1.0268004 1.0463686 1.1276144 1.1708348 1.2802320 1.2845336 1.3112200 1.3374643 1.3383449 1.3796013 1.3806601 1.4008430 1.4145495 1.4612315 1.4915828 1.5176638 1.5436474 1.5465969 1.5758606 1.5894756 1.6206428 1.6213879 1.6389436 1.6963273 1.9390353 1.9634767 1.9779532 1.9944582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05221 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140946 -6.5140517 -6.5140489 -6.5119957 -6.5119850 -6.5116729 -6.5116723 -6.5045884 -6.5045865 -6.5045657 -6.5044625 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164405 -1.5157530 -1.5102763 -1.5101008 -1.5091389 -1.5076564 -1.5056567 -1.5047043 -1.5035164 -1.5030300 -1.5029116 -1.5020984 -1.5020883 -1.5020563 -1.5011648 -1.5010043 -1.4997634 -1.4981894 -1.4977097 -1.4964361 -0.3227626 -0.1264917 -0.1025949 -0.0715316 0.1733447 0.2486392 0.3256194 0.3898573 0.4130068 0.4567637 0.4961387 0.4962395 0.5144107 0.5173774 0.5259431 0.5425562 0.5559077 0.5598266 0.6979852 0.7516215 0.8762556 0.9102728 0.9153452 0.9523898 1.0238935 1.0268111 1.0462157 1.1276351 1.1705738 1.2802296 1.2846612 1.3108525 1.3375571 1.3385041 1.3794153 1.3804062 1.4004673 1.4149485 1.4615029 1.4915325 1.5176493 1.5432603 1.5464400 1.5767006 1.5900920 1.6210122 1.6218703 1.6391501 1.6964425 1.9389796 1.9635036 1.9779697 1.9942162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05321 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140946 -6.5140517 -6.5140489 -6.5119957 -6.5119850 -6.5116729 -6.5116723 -6.5045884 -6.5045865 -6.5045657 -6.5044625 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164404 -1.5157532 -1.5102762 -1.5101008 -1.5091384 -1.5076568 -1.5056563 -1.5047044 -1.5035170 -1.5030289 -1.5029128 -1.5020978 -1.5020881 -1.5020564 -1.5011648 -1.5010043 -1.4997628 -1.4981929 -1.4977061 -1.4964362 -0.3227291 -0.1265508 -0.1025803 -0.0715984 0.1735353 0.2485107 0.3252676 0.3900239 0.4133749 0.4567777 0.4961401 0.4962441 0.5144003 0.5173706 0.5259508 0.5425479 0.5559016 0.5598342 0.6980161 0.7516778 0.8762547 0.9100122 0.9153278 0.9524117 1.0238830 1.0268216 1.0460600 1.1276548 1.1703082 1.2802265 1.2847866 1.3104662 1.3376297 1.3386641 1.3792202 1.3801307 1.4001006 1.4153531 1.4617692 1.4914814 1.5175666 1.5428687 1.5461565 1.5775399 1.5906223 1.6213710 1.6223189 1.6393326 1.6965599 1.9388897 1.9635310 1.9779864 1.9939633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05422 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140946 -6.5140517 -6.5140489 -6.5119957 -6.5119850 -6.5116729 -6.5116723 -6.5045884 -6.5045865 -6.5045657 -6.5044625 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164403 -1.5157534 -1.5102760 -1.5101009 -1.5091380 -1.5076573 -1.5056559 -1.5047044 -1.5035176 -1.5030277 -1.5029140 -1.5020972 -1.5020880 -1.5020565 -1.5011649 -1.5010043 -1.4997622 -1.4981965 -1.4977025 -1.4964363 -0.3226951 -0.1266111 -0.1025655 -0.0716662 0.1737292 0.2483802 0.3249123 0.3901933 0.4137468 0.4567920 0.4961416 0.4962489 0.5143896 0.5173637 0.5259586 0.5425394 0.5558953 0.5598420 0.6980477 0.7517351 0.8762537 0.9097450 0.9153123 0.9524341 1.0238724 1.0268322 1.0459017 1.1276748 1.1700381 1.2802234 1.2849117 1.3100758 1.3377064 1.3388270 1.3790188 1.3798326 1.3997513 1.4157692 1.4620346 1.4914297 1.5174829 1.5424742 1.5458753 1.5783874 1.5911572 1.6217348 1.6227713 1.6395182 1.6966793 1.9387982 1.9635590 1.9780035 1.9936991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05522 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140946 -6.5140517 -6.5140489 -6.5119957 -6.5119850 -6.5116728 -6.5116723 -6.5045884 -6.5045865 -6.5045657 -6.5044626 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164401 -1.5157536 -1.5102759 -1.5101010 -1.5091376 -1.5076578 -1.5056555 -1.5047044 -1.5035182 -1.5030265 -1.5029152 -1.5020966 -1.5020879 -1.5020567 -1.5011649 -1.5010043 -1.4997616 -1.4982001 -1.4976989 -1.4964364 -0.3226604 -0.1266727 -0.1025503 -0.0717349 0.1739265 0.2482478 0.3245536 0.3903654 0.4141222 0.4568065 0.4961431 0.4962537 0.5143788 0.5173567 0.5259666 0.5425308 0.5558889 0.5598500 0.6980799 0.7517935 0.8762527 0.9094714 0.9152985 0.9524569 1.0238616 1.0268431 1.0457405 1.1276952 1.1697635 1.2802201 1.2850362 1.3096816 1.3377874 1.3389925 1.3788114 1.3795112 1.3994205 1.4161963 1.4622990 1.4913774 1.5173984 1.5420771 1.5455965 1.5792429 1.5916966 1.6221034 1.6232274 1.6397070 1.6968009 1.9387050 1.9635874 1.9780209 1.9934231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05622 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140946 -6.5140517 -6.5140489 -6.5119957 -6.5119850 -6.5116728 -6.5116723 -6.5045883 -6.5045865 -6.5045657 -6.5044626 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164400 -1.5157538 -1.5102758 -1.5101010 -1.5091371 -1.5076583 -1.5056551 -1.5047044 -1.5035188 -1.5030253 -1.5029164 -1.5020960 -1.5020878 -1.5020568 -1.5011649 -1.5010043 -1.4997610 -1.4982037 -1.4976952 -1.4964364 -0.3226251 -0.1267356 -0.1025349 -0.0718045 0.1741272 0.2481134 0.3241917 0.3905402 0.4145011 0.4568213 0.4961447 0.4962586 0.5143677 0.5173496 0.5259748 0.5425219 0.5558824 0.5598581 0.6981127 0.7518529 0.8762516 0.9091918 0.9152861 0.9524800 1.0238506 1.0268543 1.0455767 1.1277159 1.1694844 1.2802168 1.2851599 1.3092839 1.3378724 1.3391607 1.3785987 1.3791660 1.3991088 1.4166340 1.4625625 1.4913246 1.5173130 1.5416774 1.5453202 1.5801062 1.5922408 1.6224767 1.6236872 1.6398990 1.6969246 1.9386101 1.9636164 1.9780386 1.9931351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05723 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140946 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116723 -6.5045883 -6.5045865 -6.5045656 -6.5044626 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164399 -1.5157540 -1.5102756 -1.5101011 -1.5091367 -1.5076588 -1.5056546 -1.5047045 -1.5035194 -1.5030241 -1.5029176 -1.5020953 -1.5020876 -1.5020569 -1.5011649 -1.5010043 -1.4997604 -1.4982072 -1.4976916 -1.4964365 -0.3225891 -0.1267997 -0.1025193 -0.0718749 0.1743311 0.2479771 0.3238266 0.3907177 0.4148835 0.4568363 0.4961462 0.4962636 0.5143565 0.5173424 0.5259831 0.5425129 0.5558759 0.5598664 0.6981462 0.7519134 0.8762505 0.9089061 0.9152752 0.9525036 1.0238393 1.0268656 1.0454102 1.1277370 1.1692008 1.2802134 1.2852827 1.3088828 1.3379614 1.3393315 1.3783811 1.3787965 1.3988170 1.4170818 1.4628248 1.4912712 1.5172266 1.5412752 1.5450465 1.5809770 1.5927895 1.6228548 1.6241505 1.6400942 1.6970504 1.9385135 1.9636458 1.9780566 1.9928346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05823 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116723 -6.5045883 -6.5045865 -6.5045656 -6.5044627 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164398 -1.5157543 -1.5102755 -1.5101011 -1.5091362 -1.5076593 -1.5056542 -1.5047045 -1.5035200 -1.5030229 -1.5029188 -1.5020947 -1.5020875 -1.5020571 -1.5011650 -1.5010043 -1.4997598 -1.4982108 -1.4976880 -1.4964366 -0.3225525 -0.1268651 -0.1025033 -0.0719463 0.1745384 0.2478388 0.3234584 0.3908978 0.4152691 0.4568516 0.4961478 0.4962687 0.5143451 0.5173350 0.5259915 0.5425037 0.5558692 0.5598749 0.6981802 0.7519750 0.8762493 0.9086146 0.9152655 0.9525276 1.0238279 1.0268773 1.0452410 1.1277585 1.1689129 1.2802099 1.2854044 1.3084785 1.3380543 1.3395050 1.3781592 1.3784025 1.3985454 1.4175393 1.4630859 1.4912173 1.5171395 1.5408706 1.5447753 1.5818552 1.5933429 1.6232375 1.6246172 1.6402926 1.6971783 1.9384153 1.9636758 1.9780749 1.9925214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.05924 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116723 -6.5045883 -6.5045864 -6.5045656 -6.5044627 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164396 -1.5157545 -1.5102754 -1.5101012 -1.5091357 -1.5076598 -1.5056538 -1.5047045 -1.5035206 -1.5030216 -1.5029200 -1.5020941 -1.5020874 -1.5020572 -1.5011650 -1.5010043 -1.4997592 -1.4982144 -1.4976844 -1.4964367 -0.3225153 -0.1269317 -0.1024871 -0.0720184 0.1747489 0.2476987 0.3230872 0.3910806 0.4156578 0.4568672 0.4961494 0.4962738 0.5143335 0.5173275 0.5260002 0.5424944 0.5558625 0.5598835 0.6982149 0.7520376 0.8762481 0.9083175 0.9152569 0.9525520 1.0238163 1.0268891 1.0450691 1.1277803 1.1686205 1.2802063 1.2855246 1.3080714 1.3381512 1.3396812 1.3779335 1.3779839 1.3982945 1.4180060 1.4633457 1.4911629 1.5170514 1.5404638 1.5445068 1.5827405 1.5939010 1.6236247 1.6250872 1.6404940 1.6973083 1.9383154 1.9637063 1.9780935 1.9921952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06024 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116723 -6.5045883 -6.5045864 -6.5045656 -6.5044627 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164395 -1.5157547 -1.5102752 -1.5101012 -1.5091352 -1.5076603 -1.5056533 -1.5047045 -1.5035212 -1.5030203 -1.5029213 -1.5020934 -1.5020872 -1.5020573 -1.5011650 -1.5010043 -1.4997586 -1.4982179 -1.4976807 -1.4964368 -0.3224774 -0.1269997 -0.1024706 -0.0720914 0.1749627 0.2475568 0.3227131 0.3912660 0.4160497 0.4568830 0.4961511 0.4962791 0.5143217 0.5173199 0.5260090 0.5424848 0.5558556 0.5598923 0.6982503 0.7521013 0.8762469 0.9080148 0.9152494 0.9525767 1.0238044 1.0269013 1.0448946 1.1278025 1.1683238 1.2802025 1.2856433 1.3076616 1.3382518 1.3398599 1.3775408 1.3777043 1.3980642 1.4184815 1.4636042 1.4911080 1.5169624 1.5400548 1.5442411 1.5836328 1.5944637 1.6240164 1.6255605 1.6406986 1.6974404 1.9382139 1.9637373 1.9781124 1.9918555 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06124 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045883 -6.5045864 -6.5045655 -6.5044628 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164393 -1.5157549 -1.5102751 -1.5101013 -1.5091347 -1.5076609 -1.5056528 -1.5047046 -1.5035218 -1.5030191 -1.5029226 -1.5020928 -1.5020871 -1.5020574 -1.5011650 -1.5010043 -1.4997579 -1.4982215 -1.4976771 -1.4964368 -0.3224389 -0.1270690 -0.1024539 -0.0721652 0.1751798 0.2474130 0.3223362 0.3914540 0.4164446 0.4568991 0.4961528 0.4962844 0.5143097 0.5173121 0.5260179 0.5424751 0.5558487 0.5599013 0.6982863 0.7521660 0.8762455 0.9077067 0.9152429 0.9526019 1.0237924 1.0269136 1.0447175 1.1278251 1.1680228 1.2801987 1.2857602 1.3072494 1.3383562 1.3400413 1.3770733 1.3774724 1.3978546 1.4189654 1.4638614 1.4910526 1.5168726 1.5396436 1.5439781 1.5845320 1.5950312 1.6244125 1.6260369 1.6409064 1.6975745 1.9381107 1.9637688 1.9781317 1.9915022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06225 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045882 -6.5045864 -6.5045655 -6.5044628 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164392 -1.5157552 -1.5102750 -1.5101013 -1.5091342 -1.5076614 -1.5056524 -1.5047046 -1.5035225 -1.5030178 -1.5029239 -1.5020921 -1.5020869 -1.5020575 -1.5011650 -1.5010043 -1.4997573 -1.4982251 -1.4976734 -1.4964369 -0.3223997 -0.1271395 -0.1024368 -0.0722398 0.1754000 0.2472674 0.3219566 0.3916445 0.4168424 0.4569154 0.4961545 0.4962898 0.5142976 0.5173043 0.5260270 0.5424652 0.5558417 0.5599104 0.6983229 0.7522318 0.8762442 0.9073933 0.9152372 0.9526275 1.0237801 1.0269263 1.0445377 1.1278480 1.1677174 1.2801948 1.2858750 1.3068350 1.3384642 1.3402252 1.3765818 1.3772380 1.3976655 1.4194572 1.4641170 1.4909968 1.5167819 1.5392305 1.5437180 1.5854377 1.5956034 1.6248130 1.6265164 1.6411172 1.6977108 1.9380058 1.9638008 1.9781512 1.9911349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06325 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140945 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045882 -6.5045864 -6.5045655 -6.5044628 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164390 -1.5157554 -1.5102748 -1.5101014 -1.5091337 -1.5076619 -1.5056519 -1.5047046 -1.5035231 -1.5030164 -1.5029252 -1.5020914 -1.5020867 -1.5020577 -1.5011651 -1.5010043 -1.4997566 -1.4982286 -1.4976698 -1.4964370 -0.3223599 -0.1272114 -0.1024195 -0.0723152 0.1756235 0.2471200 0.3215743 0.3918376 0.4172431 0.4569320 0.4961562 0.4962954 0.5142852 0.5172963 0.5260363 0.5424551 0.5558346 0.5599198 0.6983601 0.7522987 0.8762427 0.9070747 0.9152323 0.9526534 1.0237677 1.0269391 1.0443553 1.1278712 1.1674078 1.2801907 1.2859874 1.3064186 1.3385759 1.3404116 1.3760670 1.3770018 1.3974965 1.4199566 1.4643712 1.4909406 1.5166903 1.5388155 1.5434609 1.5863498 1.5961802 1.6252177 1.6269988 1.6413311 1.6978491 1.9378993 1.9638334 1.9781711 1.9907536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06426 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140944 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045882 -6.5045864 -6.5045655 -6.5044628 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164389 -1.5157556 -1.5102747 -1.5101014 -1.5091332 -1.5076625 -1.5056514 -1.5047046 -1.5035237 -1.5030151 -1.5029265 -1.5020908 -1.5020866 -1.5020578 -1.5011651 -1.5010043 -1.4997559 -1.4982322 -1.4976662 -1.4964371 -0.3223195 -0.1272846 -0.1024020 -0.0723913 0.1758503 0.2469709 0.3211895 0.3920332 0.4176464 0.4569488 0.4961580 0.4963010 0.5142727 0.5172882 0.5260458 0.5424448 0.5558274 0.5599293 0.6983980 0.7523666 0.8762413 0.9067510 0.9152281 0.9526798 1.0237550 1.0269523 1.0441703 1.1278949 1.1670939 1.2801865 1.2860974 1.3060004 1.3386911 1.3406006 1.3755292 1.3767641 1.3973473 1.4204631 1.4646239 1.4908840 1.5165979 1.5383986 1.5432067 1.5872683 1.5967618 1.6256266 1.6274841 1.6415480 1.6979895 1.9377911 1.9638664 1.9781913 1.9903579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06526 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140944 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045882 -6.5045864 -6.5045654 -6.5044629 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164387 -1.5157559 -1.5102745 -1.5101015 -1.5091327 -1.5076630 -1.5056509 -1.5047047 -1.5035244 -1.5030138 -1.5029278 -1.5020901 -1.5020864 -1.5020579 -1.5011651 -1.5010043 -1.4997552 -1.4982358 -1.4976625 -1.4964372 -0.3222785 -0.1273591 -0.1023841 -0.0724681 0.1760801 0.2468200 0.3208021 0.3922313 0.4180525 0.4569660 0.4961598 0.4963067 0.5142600 0.5172799 0.5260554 0.5424344 0.5558201 0.5599389 0.6984365 0.7524355 0.8762397 0.9064223 0.9152246 0.9527065 1.0237422 1.0269657 1.0439827 1.1279189 1.1667758 1.2801822 1.2862044 1.3055807 1.3388099 1.3407921 1.3749694 1.3765254 1.3972172 1.4209763 1.4648751 1.4908270 1.5165045 1.5379800 1.5429556 1.5881928 1.5973482 1.6260397 1.6279721 1.6417680 1.6981319 1.9376813 1.9638999 1.9782118 1.9899477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06627 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140944 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045882 -6.5045864 -6.5045654 -6.5044629 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164385 -1.5157561 -1.5102744 -1.5101015 -1.5091322 -1.5076636 -1.5056504 -1.5047047 -1.5035250 -1.5030124 -1.5029291 -1.5020894 -1.5020862 -1.5020580 -1.5011651 -1.5010043 -1.4997545 -1.4982393 -1.4976589 -1.4964373 -0.3222368 -0.1274350 -0.1023660 -0.0725456 0.1763132 0.2466675 0.3204124 0.3924319 0.4184611 0.4569833 0.4961616 0.4963124 0.5142471 0.5172715 0.5260652 0.5424237 0.5558127 0.5599488 0.6984757 0.7525055 0.8762381 0.9060887 0.9152217 0.9527336 1.0237291 1.0269793 1.0437925 1.1279432 1.1664536 1.2801777 1.2863084 1.3051597 1.3389321 1.3409860 1.3743883 1.3762862 1.3971056 1.4214958 1.4651247 1.4907696 1.5164103 1.5375597 1.5427076 1.5891232 1.5979393 1.6264568 1.6284629 1.6419911 1.6982764 1.9375698 1.9639340 1.9782326 1.9895229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06727 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140944 -6.5140518 -6.5140490 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045881 -6.5045864 -6.5045654 -6.5044629 -5.7619237 -5.7619182 -3.3037099 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164384 -1.5157563 -1.5102742 -1.5101016 -1.5091316 -1.5076642 -1.5056499 -1.5047047 -1.5035257 -1.5030110 -1.5029305 -1.5020887 -1.5020860 -1.5020581 -1.5011651 -1.5010043 -1.4997538 -1.4982429 -1.4976552 -1.4964374 -0.3221945 -0.1275122 -0.1023477 -0.0726238 0.1765494 0.2465132 0.3200203 0.3926349 0.4188721 0.4570010 0.4961634 0.4963183 0.5142340 0.5172630 0.5260751 0.5424129 0.5558053 0.5599588 0.6985156 0.7525766 0.8762364 0.9057502 0.9152195 0.9527612 1.0237159 1.0269933 1.0435998 1.1279679 1.1661271 1.2801731 1.2864089 1.3047377 1.3390578 1.3411825 1.3737868 1.3760468 1.3970118 1.4220213 1.4653728 1.4907120 1.5163152 1.5371377 1.5424627 1.5900594 1.5985352 1.6268779 1.6289564 1.6422172 1.6984229 1.9374567 1.9639685 1.9782537 1.9890834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06827 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140944 -6.5140518 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045881 -6.5045864 -6.5045654 -6.5044630 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164382 -1.5157566 -1.5102741 -1.5101016 -1.5091311 -1.5076647 -1.5056494 -1.5047047 -1.5035263 -1.5030096 -1.5029319 -1.5020880 -1.5020859 -1.5020583 -1.5011652 -1.5010043 -1.4997531 -1.4982464 -1.4976516 -1.4964374 -0.3221515 -0.1275907 -0.1023290 -0.0727027 0.1767887 0.2463573 0.3196260 0.3928404 0.4192856 0.4570189 0.4961653 0.4963243 0.5142207 0.5172544 0.5260852 0.5424019 0.5557977 0.5599690 0.6985560 0.7526487 0.8762347 0.9054070 0.9152177 0.9527891 1.0237024 1.0270075 1.0434045 1.1279930 1.1657966 1.2801684 1.2865057 1.3043148 1.3391868 1.3413814 1.3731656 1.3758078 1.3969352 1.4225523 1.4656194 1.4906540 1.5162193 1.5367143 1.5422211 1.5910013 1.5991358 1.6273029 1.6294524 1.6424463 1.6985715 1.9373419 1.9640036 1.9782751 1.9886292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.06928 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140944 -6.5140518 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045881 -6.5045864 -6.5045653 -6.5044630 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164380 -1.5157568 -1.5102739 -1.5101017 -1.5091305 -1.5076653 -1.5056489 -1.5047048 -1.5035270 -1.5030082 -1.5029332 -1.5020873 -1.5020857 -1.5020584 -1.5011652 -1.5010043 -1.4997524 -1.4982500 -1.4976479 -1.4964375 -0.3221079 -0.1276706 -0.1023101 -0.0727823 0.1770312 0.2461998 0.3192295 0.3930483 0.4197014 0.4570370 0.4961672 0.4963303 0.5142072 0.5172457 0.5260955 0.5423907 0.5557901 0.5599794 0.6985972 0.7527219 0.8762329 0.9050591 0.9152165 0.9528174 1.0236887 1.0270219 1.0432067 1.1280184 1.1654619 1.2801635 1.2865985 1.3038914 1.3393193 1.3415827 1.3725259 1.3755694 1.3968749 1.4230885 1.4658644 1.4905957 1.5161225 1.5362894 1.5419827 1.5919486 1.5997412 1.6277318 1.6299508 1.6426784 1.6987221 1.9372255 1.9640391 1.9782968 1.9881603 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07028 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140943 -6.5140518 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045881 -6.5045864 -6.5045653 -6.5044631 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164378 -1.5157571 -1.5102737 -1.5101017 -1.5091300 -1.5076659 -1.5056484 -1.5047048 -1.5035276 -1.5030068 -1.5029346 -1.5020866 -1.5020855 -1.5020585 -1.5011652 -1.5010043 -1.4997517 -1.4982535 -1.4976443 -1.4964376 -0.3220637 -0.1277518 -0.1022910 -0.0728624 0.1772767 0.2460407 0.3188309 0.3932585 0.4201195 0.4570554 0.4961692 0.4963364 0.5141936 0.5172368 0.5261059 0.5423794 0.5557824 0.5599900 0.6986390 0.7527961 0.8762310 0.9047065 0.9152157 0.9528461 1.0236749 1.0270367 1.0430064 1.1280442 1.1651232 1.2801584 1.2866868 1.3034677 1.3394551 1.3417864 1.3718683 1.3753321 1.3968302 1.4236294 1.4661080 1.4905371 1.5160248 1.5358630 1.5417477 1.5929012 1.6003513 1.6281645 1.6304518 1.6429134 1.6988748 1.9371074 1.9640752 1.9783189 1.9876767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07129 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140943 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116722 -6.5045880 -6.5045864 -6.5045653 -6.5044631 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164376 -1.5157573 -1.5102736 -1.5101018 -1.5091294 -1.5076665 -1.5056479 -1.5047048 -1.5035283 -1.5030053 -1.5029360 -1.5020859 -1.5020853 -1.5020586 -1.5011652 -1.5010043 -1.4997509 -1.4982571 -1.4976406 -1.4964377 -0.3220188 -0.1278345 -0.1022715 -0.0729432 0.1775253 0.2458800 0.3184302 0.3934711 0.4205398 0.4570741 0.4961711 0.4963426 0.5141798 0.5172278 0.5261165 0.5423678 0.5557747 0.5600007 0.6986814 0.7528714 0.8762290 0.9043494 0.9152154 0.9528751 1.0236608 1.0270517 1.0428036 1.1280703 1.1647804 1.2801532 1.2867705 1.3030439 1.3395942 1.3419924 1.3711940 1.3750963 1.3968003 1.4241748 1.4663501 1.4904784 1.5159262 1.5354354 1.5415160 1.5938590 1.6009663 1.6286009 1.6309550 1.6431515 1.6990295 1.9369877 1.9641117 1.9783412 1.9871784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07229 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140943 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116721 -6.5045880 -6.5045863 -6.5045652 -6.5044631 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164374 -1.5157576 -1.5102734 -1.5101018 -1.5091288 -1.5076671 -1.5056473 -1.5047049 -1.5035289 -1.5030039 -1.5029375 -1.5020852 -1.5020851 -1.5020587 -1.5011653 -1.5010044 -1.4997502 -1.4982606 -1.4976370 -1.4964378 -0.3219733 -0.1279185 -0.1022518 -0.0730246 0.1777770 0.2457178 0.3180275 0.3936861 0.4209621 0.4570930 0.4961731 0.4963489 0.5141657 0.5172187 0.5261273 0.5423560 0.5557668 0.5600117 0.6987245 0.7529477 0.8762270 0.9039879 0.9152155 0.9529046 1.0236465 1.0270670 1.0425983 1.1280968 1.1644336 1.2801478 1.2868490 1.3026204 1.3397366 1.3422009 1.3705037 1.3748624 1.3967844 1.4247242 1.4665908 1.4904194 1.5158268 1.5350064 1.5412878 1.5948218 1.6015860 1.6290411 1.6314606 1.6433925 1.6991862 1.9368664 1.9641488 1.9783638 1.9866657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07329 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140943 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116721 -6.5045880 -6.5045863 -6.5045652 -6.5044632 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164372 -1.5157578 -1.5102733 -1.5101019 -1.5091282 -1.5076677 -1.5056468 -1.5047049 -1.5035296 -1.5030024 -1.5029389 -1.5020849 -1.5020845 -1.5020588 -1.5011653 -1.5010044 -1.4997494 -1.4982642 -1.4976333 -1.4964379 -0.3219272 -0.1280038 -0.1022319 -0.0731065 0.1780317 0.2455540 0.3176229 0.3939034 0.4213865 0.4571122 0.4961752 0.4963553 0.5141515 0.5172095 0.5261383 0.5423441 0.5557589 0.5600228 0.6987683 0.7530251 0.8762249 0.9036218 0.9152159 0.9529344 1.0236321 1.0270825 1.0423905 1.1281236 1.1640828 1.2801422 1.2869221 1.3021974 1.3398822 1.3424116 1.3697984 1.3746306 1.3967819 1.4252773 1.4668301 1.4903602 1.5157265 1.5345763 1.5410631 1.5957895 1.6022105 1.6294848 1.6319684 1.6436364 1.6993449 1.9367435 1.9641863 1.9783868 1.9861386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07430 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140943 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116721 -6.5045880 -6.5045863 -6.5045652 -6.5044632 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164370 -1.5157581 -1.5102731 -1.5101019 -1.5091276 -1.5076683 -1.5056463 -1.5047049 -1.5035303 -1.5030009 -1.5029403 -1.5020846 -1.5020838 -1.5020589 -1.5011653 -1.5010044 -1.4997486 -1.4982677 -1.4976296 -1.4964380 -0.3218804 -0.1280906 -0.1022117 -0.0731890 0.1782894 0.2453888 0.3172165 0.3941229 0.4218129 0.4571316 0.4961772 0.4963618 0.5141372 0.5172001 0.5261494 0.5423320 0.5557509 0.5600341 0.6988127 0.7531035 0.8762228 0.9032515 0.9152168 0.9529646 1.0236174 1.0270984 1.0421803 1.1281508 1.1637281 1.2801364 1.2869892 1.3017753 1.3400312 1.3426247 1.3690789 1.3744014 1.3967921 1.4258337 1.4670682 1.4903008 1.5156253 1.5341450 1.5408419 1.5967620 1.6028397 1.6299321 1.6324784 1.6438832 1.6995057 1.9366189 1.9642244 1.9784101 1.9855974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07530 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140942 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116728 -6.5116721 -6.5045880 -6.5045863 -6.5045651 -6.5044632 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164368 -1.5157583 -1.5102729 -1.5101020 -1.5091270 -1.5076689 -1.5056457 -1.5047050 -1.5035310 -1.5029994 -1.5029418 -1.5020844 -1.5020831 -1.5020590 -1.5011653 -1.5010044 -1.4997479 -1.4982712 -1.4976260 -1.4964381 -0.3218330 -0.1281788 -0.1021912 -0.0732720 0.1785501 0.2452221 0.3168082 0.3943448 0.4222412 0.4571513 0.4961793 0.4963684 0.5141226 0.5171906 0.5261607 0.5423196 0.5557428 0.5600456 0.6988578 0.7531830 0.8762205 0.9028768 0.9152179 0.9529952 1.0236025 1.0271145 1.0419676 1.1281783 1.1633695 1.2801304 1.2870500 1.3013543 1.3401834 1.3428401 1.3683460 1.3741751 1.3968142 1.4263931 1.4673051 1.4902413 1.5155233 1.5337126 1.5406244 1.5977391 1.6034738 1.6303829 1.6329904 1.6441330 1.6996684 1.9364927 1.9642629 1.9784336 1.9850422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07631 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140942 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116727 -6.5116721 -6.5045879 -6.5045863 -6.5045651 -6.5044633 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164366 -1.5157586 -1.5102728 -1.5101020 -1.5091264 -1.5076696 -1.5056452 -1.5047050 -1.5035316 -1.5029979 -1.5029433 -1.5020842 -1.5020823 -1.5020591 -1.5011653 -1.5010044 -1.4997471 -1.4982748 -1.4976223 -1.4964382 -0.3217850 -0.1282683 -0.1021704 -0.0733555 0.1788138 0.2450540 0.3163982 0.3945688 0.4226713 0.4571713 0.4961814 0.4963750 0.5141079 0.5171810 0.5261722 0.5423071 0.5557347 0.5600573 0.6989036 0.7532635 0.8762182 0.9024978 0.9152194 0.9530262 1.0235874 1.0271310 1.0417525 1.1282062 1.1630069 1.2801242 1.2871040 1.3009349 1.3403389 1.3430577 1.3676004 1.3739520 1.3968476 1.4269551 1.4675409 1.4901817 1.5154204 1.5332791 1.5404104 1.5987207 1.6041126 1.6308372 1.6335046 1.6443856 1.6998332 1.9363649 1.9643019 1.9784575 1.9844733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07731 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140942 -6.5140519 -6.5140491 -6.5119956 -6.5119850 -6.5116727 -6.5116721 -6.5045879 -6.5045863 -6.5045651 -6.5044633 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164364 -1.5157588 -1.5102726 -1.5101021 -1.5091258 -1.5076702 -1.5056446 -1.5047050 -1.5035323 -1.5029964 -1.5029447 -1.5020840 -1.5020816 -1.5020592 -1.5011654 -1.5010044 -1.4997463 -1.4982783 -1.4976187 -1.4964383 -0.3217363 -0.1283593 -0.1021494 -0.0734395 0.1790804 0.2448844 0.3159866 0.3947951 0.4231031 0.4571915 0.4961836 0.4963818 0.5140930 0.5171713 0.5261838 0.5422944 0.5557265 0.5600692 0.6989500 0.7533451 0.8762158 0.9021146 0.9152212 0.9530576 1.0235721 1.0271477 1.0415350 1.1282345 1.1626405 1.2801178 1.2871507 1.3005173 1.3404977 1.3432775 1.3668430 1.3737325 1.3968917 1.4275193 1.4677757 1.4901220 1.5153167 1.5328447 1.5402002 1.5997067 1.6047561 1.6312948 1.6340207 1.6446411 1.6999999 1.9362354 1.9643415 1.9784817 1.9838910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07831 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140942 -6.5140519 -6.5140492 -6.5119956 -6.5119849 -6.5116727 -6.5116721 -6.5045879 -6.5045863 -6.5045650 -6.5044633 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164362 -1.5157591 -1.5102724 -1.5101021 -1.5091252 -1.5076708 -1.5056440 -1.5047051 -1.5035330 -1.5029948 -1.5029462 -1.5020838 -1.5020809 -1.5020593 -1.5011654 -1.5010044 -1.4997455 -1.4982818 -1.4976150 -1.4964384 -0.3216870 -0.1284517 -0.1021281 -0.0735240 0.1793500 0.2447135 0.3155733 0.3950236 0.4235367 0.4572120 0.4961858 0.4963886 0.5140779 0.5171615 0.5261956 0.5422815 0.5557182 0.5600813 0.6989971 0.7534277 0.8762133 0.9017273 0.9152233 0.9530893 1.0235566 1.0271647 1.0413151 1.1282631 1.1622703 1.2801112 1.2871896 1.3001019 1.3406598 1.3434996 1.3660743 1.3735168 1.3969459 1.4280855 1.4680096 1.4900622 1.5152121 1.5324093 1.5399937 1.6006969 1.6054045 1.6317558 1.6345388 1.6448995 1.7001687 1.9361044 1.9643815 1.9785061 1.9832956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4380.033 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.07932 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140942 -6.5140519 -6.5140492 -6.5119956 -6.5119849 -6.5116727 -6.5116721 -6.5045879 -6.5045863 -6.5045650 -6.5044634 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164359 -1.5157594 -1.5102723 -1.5101022 -1.5091246 -1.5076715 -1.5056434 -1.5047051 -1.5035337 -1.5029933 -1.5029477 -1.5020835 -1.5020801 -1.5020594 -1.5011654 -1.5010044 -1.4997446 -1.4982853 -1.4976114 -1.4964385 -0.3216371 -0.1285455 -0.1021066 -0.0736089 0.1796225 0.2445412 0.3151584 0.3952543 0.4239719 0.4572327 0.4961880 0.4963955 0.5140626 0.5171515 0.5262076 0.5422683 0.5557099 0.5600936 0.6990449 0.7535114 0.8762107 0.9013359 0.9152256 0.9531214 1.0235409 1.0271820 1.0410929 1.1282920 1.1618963 1.2801043 1.2872202 1.2996893 1.3408252 1.3437239 1.3652951 1.3733052 1.3970098 1.4286532 1.4682427 1.4900023 1.5151067 1.5319730 1.5397909 1.6016913 1.6060576 1.6322201 1.6350588 1.6451607 1.7003395 1.9359717 1.9644220 1.9785309 1.9826875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08032 0.00000 0.00000 MATRIX SIZE 705 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140941 -6.5140519 -6.5140492 -6.5119956 -6.5119849 -6.5116727 -6.5116720 -6.5045878 -6.5045863 -6.5045650 -6.5044634 -5.7619237 -5.7619182 -3.3037098 -3.3036998 -3.2772293 -3.2772246 -3.2565224 -3.2565220 -1.5164357 -1.5157596 -1.5102721 -1.5101022 -1.5091239 -1.5076721 -1.5056429 -1.5047051 -1.5035344 -1.5029917 -1.5029493 -1.5020833 -1.5020794 -1.5020595 -1.5011654 -1.5010044 -1.4997438 -1.4982889 -1.4976077 -1.4964386 -0.3215865 -0.1286407 -0.1020848 -0.0736942 0.1798979 0.2443676 0.3147420 0.3954871 0.4244087 0.4572537 0.4961902 0.4964025 0.5140471 0.5171414 0.5262198 0.5422550 0.5557014 0.5601061 0.6990934 0.7535961 0.8762080 0.9009405 0.9152282 0.9531538 1.0235250 1.0271997 1.0408682 1.1283213 1.1615185 1.2800971 1.2872420 1.2992797 1.3409939 1.3439503 1.3645060 1.3730980 1.3970827 1.4292220 1.4684753 1.4899425 1.5150004 1.5315359 1.5395920 1.6026897 1.6067154 1.6326876 1.6355806 1.6454247 1.7005122 1.9358374 1.9644629 1.9785560 1.9820668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08133 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140941 -6.5140519 -6.5140492 -6.5119957 -6.5119860 -6.5116738 -6.5116728 -6.5045885 -6.5045866 -6.5045678 -6.5044639 -5.7619237 -5.7619182 -3.3037098 -3.3036999 -3.2772294 -3.2772259 -3.2565226 -3.2565222 -1.5164472 -1.5157610 -1.5102899 -1.5101023 -1.5091233 -1.5076728 -1.5056423 -1.5047052 -1.5035371 -1.5030235 -1.5029677 -1.5020830 -1.5020799 -1.5020597 -1.5011655 -1.5010044 -1.4997451 -1.4983510 -1.4976054 -1.4964896 -0.3215354 -0.1287374 -0.1020627 -0.0737812 0.1801761 0.2441899 0.3143240 0.3957218 0.4248449 0.4572695 0.4961925 0.4964096 0.5140315 0.5171312 0.5262315 0.5422411 0.5556925 0.5601122 0.6991366 0.7536818 0.8762047 0.9005400 0.9152310 0.9531867 1.0235089 1.0272171 1.0406412 1.1283492 1.1611305 1.2800877 1.2872533 1.2988731 1.3411660 1.3441789 1.3636976 1.3728852 1.3971635 1.4297905 1.4687074 1.4898826 1.5148825 1.5310980 1.5393866 1.6036920 1.6073766 1.6331416 1.6361042 1.6456916 1.7006615 1.9355843 1.9645044 1.9785814 1.9813415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08233 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140941 -6.5140519 -6.5140492 -6.5119957 -6.5119860 -6.5116738 -6.5116728 -6.5045885 -6.5045866 -6.5045678 -6.5044640 -5.7619237 -5.7619182 -3.3037098 -3.3036999 -3.2772294 -3.2772259 -3.2565226 -3.2565222 -1.5164470 -1.5157613 -1.5102898 -1.5101023 -1.5091226 -1.5076735 -1.5056417 -1.5047052 -1.5035379 -1.5030220 -1.5029692 -1.5020828 -1.5020792 -1.5020597 -1.5011655 -1.5010045 -1.4997442 -1.4983545 -1.4976018 -1.4964900 -0.3214836 -0.1288356 -0.1020404 -0.0738673 0.1804572 0.2440137 0.3139048 0.3959588 0.4252846 0.4572910 0.4961948 0.4964167 0.5140157 0.5171209 0.5262441 0.5422274 0.5556840 0.5601251 0.6991864 0.7537686 0.8762018 0.9001366 0.9152340 0.9532199 1.0234925 1.0272353 1.0404119 1.1283792 1.1607452 1.2800800 1.2872554 1.2984712 1.3413415 1.3444095 1.3628904 1.3726876 1.3972533 1.4303607 1.4689392 1.4898228 1.5147745 1.5306593 1.5391955 1.6046981 1.6080439 1.6336154 1.6366296 1.6459612 1.7008381 1.9354464 1.9645464 1.9786071 1.9806993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140941 -6.5140520 -6.5140492 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045885 -6.5045866 -6.5045678 -6.5044640 -5.7619237 -5.7619182 -3.3037098 -3.3036999 -3.2772294 -3.2772259 -3.2565226 -3.2565222 -1.5164468 -1.5157615 -1.5102897 -1.5101023 -1.5091220 -1.5076741 -1.5056411 -1.5047052 -1.5035387 -1.5030204 -1.5029708 -1.5020825 -1.5020785 -1.5020598 -1.5011655 -1.5010045 -1.4997433 -1.4983580 -1.4975981 -1.4964903 -0.3214311 -0.1289352 -0.1020178 -0.0739538 0.1807411 0.2438364 0.3134842 0.3961979 0.4257258 0.4573127 0.4961971 0.4964240 0.5139997 0.5171104 0.5262568 0.5422135 0.5556754 0.5601382 0.6992369 0.7538565 0.8761989 0.8997293 0.9152373 0.9532535 1.0234760 1.0272538 1.0401802 1.1284095 1.1603562 1.2800720 1.2872466 1.2980739 1.3415204 1.3446423 1.3620749 1.3724953 1.3973509 1.4309308 1.4691709 1.4897630 1.5146658 1.5302199 1.5390084 1.6057079 1.6087159 1.6340923 1.6371567 1.6462337 1.7010166 1.9353069 1.9645888 1.9786331 1.9800457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08434 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140941 -6.5140520 -6.5140492 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045884 -6.5045866 -6.5045678 -6.5044641 -5.7619237 -5.7619182 -3.3037098 -3.3036999 -3.2772293 -3.2772259 -3.2565226 -3.2565222 -1.5164466 -1.5157618 -1.5102896 -1.5101024 -1.5091213 -1.5076748 -1.5056404 -1.5047053 -1.5035395 -1.5030188 -1.5029723 -1.5020823 -1.5020778 -1.5020599 -1.5011655 -1.5010045 -1.4997425 -1.4983616 -1.4975945 -1.4964907 -0.3213780 -0.1290362 -0.1019949 -0.0740407 0.1810278 0.2436578 0.3130622 0.3964391 0.4261683 0.4573348 0.4961994 0.4964313 0.5139836 0.5170998 0.5262696 0.5421994 0.5556668 0.5601515 0.6992881 0.7539454 0.8761958 0.8993182 0.9152408 0.9532874 1.0234593 1.0272726 1.0399463 1.1284402 1.1599636 1.2800636 1.2872264 1.2976818 1.3417027 1.3448772 1.3612517 1.3723083 1.3974559 1.4315007 1.4694026 1.4897033 1.5145562 1.5297798 1.5388252 1.6067213 1.6093926 1.6345722 1.6376855 1.6465089 1.7011971 1.9351658 1.9646317 1.9786594 1.9793812 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08534 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140940 -6.5140520 -6.5140492 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045884 -6.5045866 -6.5045678 -6.5044641 -5.7619237 -5.7619183 -3.3037097 -3.3036999 -3.2772293 -3.2772259 -3.2565226 -3.2565222 -1.5164464 -1.5157621 -1.5102895 -1.5101024 -1.5091206 -1.5076755 -1.5056398 -1.5047053 -1.5035403 -1.5030172 -1.5029739 -1.5020820 -1.5020770 -1.5020600 -1.5011655 -1.5010045 -1.4997416 -1.4983651 -1.4975908 -1.4964910 -0.3213243 -0.1291387 -0.1019718 -0.0741278 0.1813173 0.2434780 0.3126390 0.3966823 0.4266120 0.4573570 0.4962018 0.4964388 0.5139672 0.5170891 0.5262827 0.5421850 0.5556581 0.5601649 0.6993400 0.7540353 0.8761927 0.8989033 0.9152445 0.9533217 1.0234423 1.0272918 1.0397101 1.1284712 1.1595674 1.2800550 1.2871939 1.2972953 1.3418886 1.3451140 1.3604212 1.3721270 1.3975680 1.4320699 1.4696348 1.4896438 1.5144457 1.5293391 1.5386461 1.6077381 1.6100740 1.6350552 1.6382158 1.6467868 1.7013796 1.9350232 1.9646751 1.9786859 1.9787060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 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 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08635 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140940 -6.5140520 -6.5140492 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045884 -6.5045866 -6.5045677 -6.5044642 -5.7619237 -5.7619183 -3.3037097 -3.3036999 -3.2772293 -3.2772259 -3.2565226 -3.2565222 -1.5164461 -1.5157624 -1.5102894 -1.5101025 -1.5091199 -1.5076762 -1.5056392 -1.5047053 -1.5035411 -1.5030156 -1.5029755 -1.5020817 -1.5020763 -1.5020601 -1.5011656 -1.5010045 -1.4997407 -1.4983686 -1.4975872 -1.4964914 -0.3212699 -0.1292427 -0.1019484 -0.0742153 0.1816095 0.2432971 0.3122146 0.3969275 0.4270570 0.4573796 0.4962043 0.4964463 0.5139507 0.5170783 0.5262960 0.5421705 0.5556493 0.5601786 0.6993925 0.7541262 0.8761894 0.8984847 0.9152484 0.9533564 1.0234252 1.0273113 1.0394716 1.1285025 1.1591676 1.2800460 1.2871486 1.2969152 1.3420780 1.3453529 1.3595838 1.3719516 1.3976868 1.4326380 1.4698674 1.4895843 1.5143345 1.5288978 1.5384710 1.6087584 1.6107601 1.6355410 1.6387478 1.6470675 1.7015641 1.9348790 1.9647190 1.9780205 1.9787128 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2243.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08735 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140940 -6.5140520 -6.5140493 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045883 -6.5045865 -6.5045677 -6.5044642 -5.7619237 -5.7619183 -3.3037097 -3.3036999 -3.2772293 -3.2772259 -3.2565226 -3.2565222 -1.5164459 -1.5157627 -1.5102893 -1.5101025 -1.5091192 -1.5076769 -1.5056386 -1.5047054 -1.5035418 -1.5030140 -1.5029771 -1.5020815 -1.5020755 -1.5020602 -1.5011656 -1.5010045 -1.4997398 -1.4983721 -1.4975835 -1.4964918 -0.3212149 -0.1293481 -0.1019248 -0.0743030 0.1819045 0.2431151 0.3117890 0.3971746 0.4275032 0.4574023 0.4962067 0.4964539 0.5139340 0.5170674 0.5263094 0.5421558 0.5556405 0.5601925 0.6994458 0.7542182 0.8761861 0.8980623 0.9152524 0.9533914 1.0234078 1.0273311 1.0392308 1.1285342 1.1587642 1.2800366 1.2870895 1.2965420 1.3422710 1.3455938 1.3587399 1.3717822 1.3978120 1.4332046 1.4701008 1.4895250 1.5142224 1.5284560 1.5383000 1.6097818 1.6114508 1.6360298 1.6392812 1.6473509 1.7017506 1.9347331 1.9647633 1.9773253 1.9787400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08835 0.00000 0.00000 MATRIX SIZE 707 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140940 -6.5140520 -6.5140493 -6.5119957 -6.5119860 -6.5116737 -6.5116728 -6.5045883 -6.5045865 -6.5045677 -6.5044642 -5.7619237 -5.7619183 -3.3037097 -3.3036999 -3.2772293 -3.2772259 -3.2565226 -3.2565222 -1.5164457 -1.5157630 -1.5102891 -1.5101025 -1.5091185 -1.5076776 -1.5056379 -1.5047054 -1.5035426 -1.5030123 -1.5029787 -1.5020812 -1.5020748 -1.5020603 -1.5011656 -1.5010045 -1.4997389 -1.4983756 -1.4975799 -1.4964921 -0.3211592 -0.1294551 -0.1019009 -0.0743910 0.1822021 0.2429320 0.3113622 0.3974238 0.4279505 0.4574254 0.4962092 0.4964616 0.5139172 0.5170563 0.5263230 0.5421408 0.5556316 0.5602066 0.6994998 0.7543113 0.8761826 0.8976363 0.9152567 0.9534268 1.0233903 1.0273512 1.0389878 1.1285662 1.1583572 1.2800269 1.2870160 1.2961764 1.3424676 1.3458367 1.3578900 1.3716190 1.3979434 1.4337694 1.4703353 1.4894659 1.5141095 1.5280136 1.5381332 1.6108085 1.6121462 1.6365214 1.6398162 1.6476370 1.7019390 1.9345857 1.9648081 1.9766205 1.9787675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08936 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140943 -6.5140526 -6.5140524 -6.5119967 -6.5119888 -6.5116748 -6.5116733 -6.5045886 -6.5045866 -6.5045690 -6.5044649 -5.7619237 -5.7619183 -3.3037099 -3.3036999 -3.2772295 -3.2772261 -3.2565226 -3.2565224 -1.5164454 -1.5157643 -1.5102891 -1.5101035 -1.5091279 -1.5077479 -1.5056631 -1.5047402 -1.5035437 -1.5030447 -1.5029803 -1.5020970 -1.5020936 -1.5020611 -1.5011659 -1.5010540 -1.4997396 -1.4983912 -1.4975767 -1.4964925 -0.3211030 -0.1295635 -0.1018768 -0.0744794 0.1825021 0.2427479 0.3109338 0.3976748 0.4283982 0.4574472 0.4962049 0.4964689 0.5139001 0.5170442 0.5263368 0.5421256 0.5556223 0.5602207 0.6995544 0.7544052 0.8761781 0.8972019 0.9152597 0.9534618 1.0233684 1.0273704 1.0387411 1.1285986 1.1579466 1.2800163 1.2869274 1.2958171 1.3426674 1.3460788 1.3570341 1.3714623 1.3980780 1.4343295 1.4705667 1.4894070 1.5139937 1.5275622 1.5379693 1.6118381 1.6128452 1.6370105 1.6403078 1.6479067 1.7021207 1.9343912 1.9648469 1.9759053 1.9787831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09036 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140942 -6.5140526 -6.5140524 -6.5119967 -6.5119888 -6.5116748 -6.5116733 -6.5045885 -6.5045866 -6.5045690 -6.5044650 -5.7619237 -5.7619183 -3.3037099 -3.3036999 -3.2772295 -3.2772261 -3.2565226 -3.2565224 -1.5164452 -1.5157645 -1.5102890 -1.5101035 -1.5091272 -1.5077486 -1.5056625 -1.5047404 -1.5035445 -1.5030430 -1.5029819 -1.5020963 -1.5020934 -1.5020612 -1.5011659 -1.5010541 -1.4997386 -1.4983947 -1.4975730 -1.4964929 -0.3210460 -0.1296735 -0.1018524 -0.0745679 0.1828051 0.2425627 0.3105049 0.3979278 0.4288476 0.4574708 0.4962074 0.4964767 0.5138829 0.5170329 0.5263507 0.5421102 0.5556133 0.5602352 0.6996098 0.7545004 0.8761744 0.8967687 0.9152642 0.9534979 1.0233505 1.0273912 1.0384937 1.1286313 1.1575327 1.2800058 1.2868229 1.2954683 1.3428715 1.3463255 1.3561731 1.3713121 1.3982209 1.4348892 1.4708042 1.4893484 1.5138792 1.5271189 1.5378108 1.6128708 1.6135498 1.6375077 1.6408454 1.6481981 1.7023130 1.9342406 1.9648927 1.9751827 1.9788111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09137 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140942 -6.5140526 -6.5140524 -6.5119967 -6.5119888 -6.5116748 -6.5116733 -6.5045885 -6.5045866 -6.5045690 -6.5044650 -5.7619237 -5.7619183 -3.3037099 -3.3036999 -3.2772295 -3.2772261 -3.2565226 -3.2565224 -1.5164449 -1.5157648 -1.5102889 -1.5101035 -1.5091265 -1.5077494 -1.5056618 -1.5047407 -1.5035453 -1.5030413 -1.5029835 -1.5020956 -1.5020932 -1.5020612 -1.5011659 -1.5010543 -1.4997377 -1.4983982 -1.4975694 -1.4964933 -0.3209885 -0.1297849 -0.1018278 -0.0746565 0.1831107 0.2423766 0.3100750 0.3981827 0.4292979 0.4574946 0.4962100 0.4964847 0.5138655 0.5170215 0.5263649 0.5420947 0.5556043 0.5602500 0.6996659 0.7545965 0.8761706 0.8963320 0.9152689 0.9535344 1.0233323 1.0274123 1.0382441 1.1286644 1.1571154 1.2799947 1.2867019 1.2951288 1.3430795 1.3465740 1.3553070 1.3711687 1.3983693 1.4354457 1.4710436 1.4892900 1.5137638 1.5266753 1.5376565 1.6139064 1.6142590 1.6380075 1.6413843 1.6484922 1.7025073 1.9340884 1.9649389 1.9744517 1.9788395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09237 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140942 -6.5140527 -6.5140524 -6.5119967 -6.5119888 -6.5116748 -6.5116733 -6.5045885 -6.5045866 -6.5045690 -6.5044650 -5.7619237 -5.7619183 -3.3037099 -3.3036999 -3.2772295 -3.2772261 -3.2565226 -3.2565224 -1.5164447 -1.5157651 -1.5102888 -1.5101036 -1.5091259 -1.5077502 -1.5056612 -1.5047409 -1.5035461 -1.5030396 -1.5029852 -1.5020949 -1.5020929 -1.5020613 -1.5011659 -1.5010544 -1.4997367 -1.4984017 -1.4975658 -1.4964937 -0.3209303 -0.1298979 -0.1018029 -0.0747454 0.1834189 0.2421895 0.3096441 0.3984394 0.4297492 0.4575187 0.4962125 0.4964927 0.5138480 0.5170100 0.5263793 0.5420789 0.5555953 0.5602650 0.6997227 0.7546937 0.8761667 0.8958918 0.9152738 0.9535712 1.0233139 1.0274337 1.0379923 1.1286978 1.1566946 1.2799832 1.2865637 1.2947988 1.3432914 1.3468245 1.3544363 1.3710322 1.3985229 1.4359987 1.4712852 1.4892319 1.5136477 1.5262312 1.5375065 1.6149448 1.6149727 1.6385101 1.6419247 1.6487888 1.7027035 1.9339346 1.9649855 1.9737127 1.9788681 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09337 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140942 -6.5140534 -6.5140524 -6.5119961 -6.5119913 -6.5116769 -6.5116727 -6.5045890 -6.5045865 -6.5045660 -6.5044610 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772292 -3.2772258 -3.2565226 -3.2565212 -1.5164537 -1.5157605 -1.5103069 -1.5100752 -1.5091252 -1.5077695 -1.5056606 -1.5047628 -1.5035669 -1.5030784 -1.5029862 -1.5020927 -1.5020899 -1.5020678 -1.5011659 -1.5010786 -1.4997261 -1.4984506 -1.4974834 -1.4964651 -0.3208715 -0.1300124 -0.1017769 -0.0748351 0.1837298 0.2420018 0.3092126 0.3986995 0.4302016 0.4575452 0.4962151 0.4964980 0.5138251 0.5169983 0.5264120 0.5420688 0.5555829 0.5602806 0.6997797 0.7547912 0.8761634 0.8954485 0.9152788 0.9536083 1.0232945 1.0274537 1.0377384 1.1287301 1.1562757 1.2799699 1.2864122 1.2944830 1.3435072 1.3470767 1.3535615 1.3709069 1.3986814 1.4365567 1.4715299 1.4891741 1.5135275 1.5257866 1.5373630 1.6157066 1.6159817 1.6390153 1.6424497 1.6490881 1.7028953 1.9338332 1.9650239 1.9729716 1.9788971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.09438 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140941 -6.5140535 -6.5140524 -6.5119961 -6.5119913 -6.5116769 -6.5116727 -6.5045890 -6.5045865 -6.5045660 -6.5044610 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772292 -3.2772258 -3.2565226 -3.2565212 -1.5164534 -1.5157608 -1.5103068 -1.5100753 -1.5091245 -1.5077703 -1.5056599 -1.5047632 -1.5035679 -1.5030765 -1.5029879 -1.5020924 -1.5020893 -1.5020679 -1.5011660 -1.5010789 -1.4997251 -1.4984543 -1.4974801 -1.4964654 -0.3208120 -0.1301284 -0.1017515 -0.0749242 0.1840431 0.2418129 0.3087799 0.3989599 0.4306546 0.4575698 0.4962178 0.4965062 0.5138072 0.5169865 0.5264268 0.5420525 0.5555738 0.5602960 0.6998380 0.7548904 0.8761593 0.8950015 0.9152839 0.9536459 1.0232756 1.0274758 1.0374823 1.1287642 1.1558482 1.2799574 1.2862389 1.2941731 1.3437271 1.3473308 1.3526821 1.3707845 1.3988450 1.4371012 1.4717771 1.4891167 1.5134097 1.5253418 1.5372216 1.6164293 1.6170254 1.6395232 1.6429925 1.6493901 1.7030953 1.9336764 1.9650714 1.9722176 1.9789264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.09538 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140941 -6.5140535 -6.5140525 -6.5119961 -6.5119913 -6.5116769 -6.5116727 -6.5045889 -6.5045865 -6.5045660 -6.5044611 -5.7619237 -5.7619182 -3.3037099 -3.3036999 -3.2772292 -3.2772258 -3.2565226 -3.2565212 -1.5164532 -1.5157611 -1.5103066 -1.5100754 -1.5091238 -1.5077711 -1.5056593 -1.5047636 -1.5035689 -1.5030745 -1.5029895 -1.5020922 -1.5020887 -1.5020680 -1.5011660 -1.5010791 -1.4997242 -1.4984579 -1.4974769 -1.4964658 -0.3207519 -0.1302459 -0.1017258 -0.0750135 0.1843590 0.2416231 0.3083463 0.3992221 0.4311084 0.4575947 0.4962204 0.4965145 0.5137891 0.5169746 0.5264417 0.5420361 0.5555646 0.5603117 0.6998969 0.7549907 0.8761550 0.8945511 0.9152891 0.9536837 1.0232566 1.0274982 1.0372241 1.1287986 1.1554174 1.2799443 1.2860476 1.2938734 1.3439511 1.3475866 1.3517989 1.3706693 1.3990131 1.4376408 1.4720276 1.4890596 1.5132911 1.5248968 1.5370846 1.6171565 1.6180717 1.6400335 1.6435366 1.6496946 1.7032973 1.9335181 1.9651194 1.9714567 1.9789559 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.09639 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140941 -6.5140535 -6.5140525 -6.5119960 -6.5119913 -6.5116769 -6.5116727 -6.5045889 -6.5045865 -6.5045660 -6.5044611 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772258 -3.2565226 -3.2565212 -1.5164529 -1.5157613 -1.5103065 -1.5100755 -1.5091231 -1.5077720 -1.5056586 -1.5047640 -1.5035698 -1.5030726 -1.5029912 -1.5020919 -1.5020881 -1.5020681 -1.5011660 -1.5010793 -1.4997232 -1.4984616 -1.4974736 -1.4964662 -0.3206912 -0.1303649 -0.1016999 -0.0751028 0.1846773 0.2414325 0.3079119 0.3994861 0.4315629 0.4576198 0.4962231 0.4965229 0.5137709 0.5169626 0.5264568 0.5420194 0.5555553 0.5603275 0.6999566 0.7550920 0.8761506 0.8940974 0.9152945 0.9537219 1.0232374 1.0275210 1.0369638 1.1288333 1.1549833 1.2799307 1.2858382 1.2935839 1.3441793 1.3478442 1.3509120 1.3705615 1.3991859 1.4381750 1.4722818 1.4890030 1.5131717 1.5244515 1.5369519 1.6178882 1.6191204 1.6405465 1.6440819 1.6500017 1.7035013 1.9333582 1.9651678 1.9706890 1.9789857 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.09739 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140941 -6.5140535 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116727 -6.5045889 -6.5045865 -6.5045659 -6.5044612 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164527 -1.5157616 -1.5103064 -1.5100756 -1.5091224 -1.5077728 -1.5056579 -1.5047644 -1.5035708 -1.5030707 -1.5029929 -1.5020917 -1.5020875 -1.5020682 -1.5011660 -1.5010796 -1.4997222 -1.4984652 -1.4974703 -1.4964666 -0.3206299 -0.1304855 -0.1016737 -0.0751922 0.1849981 0.2412412 0.3074767 0.3997519 0.4320181 0.4576452 0.4962258 0.4965313 0.5137525 0.5169504 0.5264722 0.5420026 0.5555460 0.5603437 0.7000170 0.7551944 0.8761461 0.8936405 0.9153000 0.9537605 1.0232179 1.0275441 1.0367014 1.1288684 1.1545460 1.2799164 1.2856108 1.2933044 1.3444117 1.3481035 1.3500217 1.3704612 1.3993630 1.4387032 1.4725401 1.4889468 1.5130515 1.5240060 1.5368236 1.6186242 1.6201714 1.6410619 1.6446284 1.6503114 1.7037073 1.9331968 1.9652166 1.9699150 1.9790159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.09839 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140940 -6.5140536 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116727 -6.5045888 -6.5045865 -6.5045659 -6.5044612 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164524 -1.5157619 -1.5103062 -1.5100757 -1.5091217 -1.5077737 -1.5056573 -1.5047649 -1.5035718 -1.5030687 -1.5029946 -1.5020914 -1.5020868 -1.5020683 -1.5011660 -1.5010798 -1.4997213 -1.4984689 -1.4974671 -1.4964670 -0.3205679 -0.1306077 -0.1016473 -0.0752817 0.1853213 0.2410490 0.3070408 0.4000193 0.4324739 0.4576709 0.4962286 0.4965399 0.5137339 0.5169382 0.5264877 0.5419855 0.5555367 0.5603600 0.7000782 0.7552977 0.8761415 0.8931803 0.9153056 0.9537993 1.0231983 1.0275676 1.0364369 1.1289038 1.1541054 1.2799015 1.2853659 1.2930344 1.3446485 1.3483645 1.3491283 1.3703683 1.3995444 1.4392251 1.4728029 1.4888910 1.5129306 1.5235603 1.5366997 1.6193647 1.6212247 1.6415798 1.6451760 1.6506236 1.7039152 1.9330338 1.9652659 1.9691349 1.9790463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.09940 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140940 -6.5140536 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116727 -6.5045888 -6.5045865 -6.5045659 -6.5044613 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164522 -1.5157622 -1.5103061 -1.5100758 -1.5091210 -1.5077745 -1.5056566 -1.5047653 -1.5035727 -1.5030667 -1.5029963 -1.5020911 -1.5020862 -1.5020684 -1.5011661 -1.5010801 -1.4997203 -1.4984725 -1.4974638 -1.4964674 -0.3205053 -0.1307314 -0.1016206 -0.0753713 0.1856469 0.2408562 0.3066041 0.4002885 0.4329303 0.4576969 0.4962314 0.4965485 0.5137152 0.5169258 0.5265034 0.5419681 0.5555273 0.5603766 0.7001401 0.7554021 0.8761367 0.8927170 0.9153113 0.9538386 1.0231784 1.0275915 1.0361703 1.1289395 1.1536616 1.2798858 1.2851038 1.2927733 1.3448897 1.3482319 1.3486271 1.3702830 1.3997299 1.4397401 1.4730706 1.4888357 1.5128089 1.5231144 1.5365802 1.6201095 1.6222802 1.6421001 1.6457248 1.6509384 1.7041252 1.9328694 1.9653157 1.9683489 1.9790770 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.10040 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140940 -6.5140536 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045888 -6.5045865 -6.5045659 -6.5044613 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164519 -1.5157625 -1.5103059 -1.5100758 -1.5091202 -1.5077754 -1.5056559 -1.5047657 -1.5035737 -1.5030648 -1.5029980 -1.5020909 -1.5020856 -1.5020685 -1.5011661 -1.5010803 -1.4997193 -1.4984761 -1.4974605 -1.4964678 -0.3204420 -0.1308566 -0.1015936 -0.0754608 0.1859749 0.2406627 0.3061667 0.4005594 0.4333873 0.4577231 0.4962342 0.4965572 0.5136963 0.5169133 0.5265193 0.5419506 0.5555179 0.5603934 0.7002027 0.7555076 0.8761318 0.8922506 0.9153171 0.9538781 1.0231583 1.0276157 1.0359018 1.1289756 1.1532146 1.2798695 1.2848253 1.2925205 1.3451353 1.3473328 1.3488914 1.3702054 1.3999194 1.4402478 1.4733437 1.4887810 1.5126864 1.5226683 1.5364652 1.6208587 1.6233378 1.6426229 1.6462746 1.6512556 1.7043371 1.9327033 1.9653658 1.9675574 1.9791080 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10141 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140940 -6.5140536 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045888 -6.5045864 -6.5045659 -6.5044614 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164516 -1.5157627 -1.5103057 -1.5100759 -1.5091195 -1.5077763 -1.5056552 -1.5047661 -1.5035747 -1.5030628 -1.5029997 -1.5020906 -1.5020850 -1.5020685 -1.5011661 -1.5010806 -1.4997183 -1.4984798 -1.4974573 -1.4964681 -0.3203781 -0.1309834 -0.1015665 -0.0755504 0.1863053 0.2404686 0.3057287 0.4008319 0.4338448 0.4577496 0.4962371 0.4965660 0.5136772 0.5169007 0.5265354 0.5419328 0.5555085 0.5604104 0.7002661 0.7556140 0.8761267 0.8917810 0.9153230 0.9539180 1.0231380 1.0276403 1.0356312 1.1290120 1.1527645 1.2798524 1.2845310 1.2922751 1.3453855 1.3464313 1.3491573 1.3701354 1.4001128 1.4407475 1.4736226 1.4887267 1.5125631 1.5222221 1.5363546 1.6216122 1.6243974 1.6431480 1.6468255 1.6515754 1.7045511 1.9325358 1.9654164 1.9667606 1.9791393 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.10241 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140939 -6.5140537 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045887 -6.5045864 -6.5045659 -6.5044615 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164513 -1.5157630 -1.5103056 -1.5100760 -1.5091188 -1.5077772 -1.5056545 -1.5047666 -1.5035756 -1.5030608 -1.5030014 -1.5020903 -1.5020843 -1.5020686 -1.5011661 -1.5010808 -1.4997173 -1.4984834 -1.4974540 -1.4964685 -0.3203136 -0.1311118 -0.1015390 -0.0756400 0.1866379 0.2402739 0.3052900 0.4011061 0.4343028 0.4577764 0.4962399 0.4965749 0.5136580 0.5168879 0.5265517 0.5419148 0.5554990 0.5604277 0.7003302 0.7557215 0.8761215 0.8913084 0.9153290 0.9539582 1.0231175 1.0276653 1.0353586 1.1290487 1.1523113 1.2798345 1.2842218 1.2920362 1.3455274 1.3456403 1.3494248 1.3700731 1.4003100 1.4412389 1.4739078 1.4886731 1.5124391 1.5217758 1.5362484 1.6223699 1.6254589 1.6436755 1.6473774 1.6518977 1.7047670 1.9323667 1.9654674 1.9659588 1.9791709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10341 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140939 -6.5140537 -6.5140525 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045887 -6.5045864 -6.5045658 -6.5044615 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164511 -1.5157633 -1.5103054 -1.5100761 -1.5091180 -1.5077780 -1.5056538 -1.5047670 -1.5035766 -1.5030588 -1.5030031 -1.5020900 -1.5020837 -1.5020687 -1.5011661 -1.5010810 -1.4997163 -1.4984870 -1.4974507 -1.4964689 -0.3202485 -0.1312418 -0.1015113 -0.0757295 0.1869728 0.2400786 0.3048508 0.4013819 0.4347612 0.4578035 0.4962428 0.4965839 0.5136386 0.5168751 0.5265682 0.5418966 0.5554895 0.5604452 0.7003950 0.7558300 0.8761162 0.8908329 0.9153352 0.9539988 1.0230968 1.0276906 1.0350840 1.1290857 1.1518550 1.2798157 1.2838986 1.2918029 1.3446214 1.3458998 1.3496938 1.3700186 1.4005110 1.4417214 1.4741996 1.4886200 1.5123143 1.5213294 1.5361467 1.6231319 1.6265223 1.6442052 1.6479304 1.6522225 1.7049850 1.9321962 1.9651521 1.9655189 1.9792027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10442 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140939 -6.5140537 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045887 -6.5045864 -6.5045658 -6.5044616 -5.7619237 -5.7619183 -3.3037098 -3.3036999 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164508 -1.5157636 -1.5103053 -1.5100762 -1.5091172 -1.5077789 -1.5056531 -1.5047674 -1.5035776 -1.5030567 -1.5030049 -1.5020897 -1.5020831 -1.5020688 -1.5011662 -1.5010813 -1.4997152 -1.4984907 -1.4974475 -1.4964693 -0.3201827 -0.1313733 -0.1014834 -0.0758189 0.1873099 0.2398828 0.3044109 0.4016593 0.4352200 0.4578308 0.4962458 0.4965929 0.5136190 0.5168621 0.5265849 0.5418782 0.5554800 0.5604630 0.7004607 0.7559396 0.8761107 0.8903543 0.9153414 0.9540397 1.0230759 1.0277163 1.0348075 1.1291231 1.1513956 1.2797961 1.2835624 1.2915741 1.3437135 1.3461641 1.3499643 1.3699718 1.4007155 1.4421946 1.4744986 1.4885676 1.5121888 1.5208829 1.5360495 1.6238981 1.6275874 1.6447373 1.6484843 1.6525497 1.7052050 1.9320241 1.9643409 1.9655707 1.9792349 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10542 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140939 -6.5140538 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045887 -6.5045864 -6.5045658 -6.5044616 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164505 -1.5157639 -1.5103051 -1.5100763 -1.5091165 -1.5077798 -1.5056524 -1.5047679 -1.5035785 -1.5030547 -1.5030066 -1.5020895 -1.5020825 -1.5020689 -1.5011662 -1.5010815 -1.4997142 -1.4984943 -1.4974442 -1.4964697 -0.3201163 -0.1315064 -0.1014552 -0.0759083 0.1876492 0.2396865 0.3039705 0.4019382 0.4356791 0.4578584 0.4962488 0.4966021 0.5135993 0.5168490 0.5266019 0.5418595 0.5554705 0.5604810 0.7005270 0.7560501 0.8761051 0.8898728 0.9153476 0.9540809 1.0230548 1.0277424 1.0345289 1.1291608 1.1509333 1.2797754 1.2832141 1.2913488 1.3428039 1.3464331 1.3502363 1.3699327 1.4009236 1.4426578 1.4748053 1.4885159 1.5120626 1.5204364 1.5359568 1.6246685 1.6286542 1.6452716 1.6490392 1.6528794 1.7054270 1.9318505 1.9635253 1.9656230 1.9792673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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) : 0.1 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.10643 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140938 -6.5140538 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045886 -6.5045864 -6.5045658 -6.5044617 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164502 -1.5157642 -1.5103050 -1.5100764 -1.5091157 -1.5077807 -1.5056516 -1.5047683 -1.5035795 -1.5030527 -1.5030084 -1.5020892 -1.5020818 -1.5020690 -1.5011662 -1.5010818 -1.4997132 -1.4984979 -1.4974409 -1.4964701 -0.3200492 -0.1316411 -0.1014268 -0.0759976 0.1879907 0.2394897 0.3035296 0.4022188 0.4361385 0.4578863 0.4962518 0.4966113 0.5135794 0.5168358 0.5266190 0.5418406 0.5554609 0.5604993 0.7005941 0.7561617 0.8760993 0.8893885 0.9153540 0.9541224 1.0230335 1.0277688 1.0342485 1.1291989 1.1504679 1.2797538 1.2828546 1.2911262 1.3418928 1.3467070 1.3505098 1.3699014 1.4011351 1.4431107 1.4751200 1.4884648 1.5119356 1.5199899 1.5358686 1.6254430 1.6297226 1.6458082 1.6495950 1.6532115 1.7056510 1.9316754 1.9627056 1.9656756 1.9793001 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10743 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140938 -6.5140538 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045886 -6.5045864 -6.5045658 -6.5044617 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164499 -1.5157645 -1.5103048 -1.5100764 -1.5091149 -1.5077816 -1.5056509 -1.5047688 -1.5035805 -1.5030506 -1.5030101 -1.5020889 -1.5020812 -1.5020690 -1.5011662 -1.5010820 -1.4997121 -1.4985015 -1.4974377 -1.4964705 -0.3199815 -0.1317774 -0.1013981 -0.0760868 0.1883343 0.2392926 0.3030882 0.4025008 0.4365981 0.4579145 0.4962548 0.4966206 0.5135594 0.5168225 0.5266363 0.5418215 0.5554514 0.5605179 0.7006620 0.7562743 0.8760934 0.8889013 0.9153605 0.9541642 1.0230119 1.0277957 1.0339661 1.1292372 1.1499996 1.2797311 1.2824849 1.2909051 1.3409804 1.3469859 1.3507846 1.3698779 1.4013500 1.4435528 1.4754432 1.4884144 1.5118079 1.5195434 1.5357849 1.6262216 1.6307925 1.6463469 1.6501518 1.6535460 1.7058771 1.9314989 1.9618819 1.9657287 1.9793331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.10843 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140938 -6.5140538 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116726 -6.5045886 -6.5045864 -6.5045657 -6.5044618 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164496 -1.5157648 -1.5103046 -1.5100765 -1.5091141 -1.5077825 -1.5056502 -1.5047692 -1.5035814 -1.5030485 -1.5030119 -1.5020886 -1.5020805 -1.5020691 -1.5011662 -1.5010823 -1.4997111 -1.4985051 -1.4974344 -1.4964709 -0.3199132 -0.1319153 -0.1013692 -0.0761758 0.1886799 0.2390951 0.3026463 0.4027844 0.4370580 0.4579430 0.4962579 0.4966300 0.5135392 0.5168091 0.5266538 0.5418021 0.5554418 0.5605366 0.7007307 0.7563879 0.8760874 0.8884114 0.9153670 0.9542064 1.0229901 1.0278229 1.0336819 1.1292759 1.1495283 1.2797073 1.2821059 1.2906849 1.3400667 1.3472697 1.3510609 1.3698621 1.4015682 1.4439835 1.4757753 1.4883648 1.5116795 1.5190969 1.5357057 1.6270043 1.6318639 1.6468879 1.6507094 1.6538829 1.7061053 1.9313208 1.9610544 1.9657821 1.9793664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.10944 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140937 -6.5140539 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116725 -6.5045886 -6.5045863 -6.5045657 -6.5044618 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164493 -1.5157651 -1.5103045 -1.5100766 -1.5091133 -1.5077835 -1.5056494 -1.5047697 -1.5035824 -1.5030465 -1.5030137 -1.5020882 -1.5020799 -1.5020692 -1.5011663 -1.5010825 -1.4997100 -1.4985087 -1.4974312 -1.4964713 -0.3198443 -0.1320548 -0.1013400 -0.0762648 0.1890276 0.2388973 0.3022040 0.4030694 0.4375181 0.4579718 0.4962610 0.4966395 0.5135189 0.5167955 0.5266716 0.5417825 0.5554321 0.5605557 0.7008001 0.7565025 0.8760811 0.8879186 0.9153736 0.9542489 1.0229682 1.0278505 1.0333957 1.1293149 1.1490542 1.2796823 1.2817183 1.2904646 1.3391521 1.3475585 1.3513386 1.3698539 1.4017896 1.4444025 1.4761168 1.4883160 1.5115503 1.5186504 1.5356311 1.6277910 1.6329366 1.6474310 1.6512678 1.6542222 1.7063356 1.9311412 1.9602234 1.9658359 1.9794000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.11044 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140937 -6.5140539 -6.5140526 -6.5119960 -6.5119914 -6.5116769 -6.5116725 -6.5045885 -6.5045863 -6.5045657 -6.5044619 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565212 -1.5164489 -1.5157654 -1.5103043 -1.5100767 -1.5091125 -1.5077844 -1.5056487 -1.5047701 -1.5035834 -1.5030444 -1.5030155 -1.5020879 -1.5020793 -1.5020693 -1.5011663 -1.5010828 -1.4997090 -1.4985123 -1.4974279 -1.4964717 -0.3197747 -0.1321959 -0.1013106 -0.0763535 0.1893774 0.2386993 0.3017613 0.4033559 0.4379782 0.4580009 0.4962641 0.4966491 0.5134983 0.5167819 0.5266895 0.5417627 0.5554225 0.5605750 0.7008702 0.7566182 0.8760747 0.8874232 0.9153802 0.9542917 1.0229460 1.0278786 1.0331077 1.1293542 1.1485771 1.2796560 1.2813229 1.2902435 1.3382367 1.3478524 1.3516176 1.3698535 1.4020142 1.4448094 1.4764681 1.4882680 1.5114205 1.5182041 1.5355609 1.6285816 1.6340106 1.6479762 1.6518271 1.6545639 1.7065680 1.9309602 1.9593889 1.9658901 1.9794338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11145 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140937 -6.5140539 -6.5140526 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045885 -6.5045863 -6.5045657 -6.5044620 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565213 -1.5164486 -1.5157657 -1.5103041 -1.5100768 -1.5091117 -1.5077853 -1.5056479 -1.5047706 -1.5035843 -1.5030423 -1.5030173 -1.5020876 -1.5020786 -1.5020693 -1.5011663 -1.5010830 -1.4997079 -1.4985159 -1.4974246 -1.4964721 -0.3197045 -0.1323386 -0.1012809 -0.0764421 0.1897290 0.2385010 0.3013182 0.4036438 0.4384385 0.4580303 0.4962673 0.4966587 0.5134777 0.5167681 0.5267076 0.5417426 0.5554129 0.5605945 0.7009412 0.7567349 0.8760682 0.8869251 0.9153870 0.9543348 1.0229236 1.0279070 1.0328178 1.1293939 1.1480972 1.2796284 1.2809204 1.2900209 1.3373207 1.3481514 1.3518978 1.3698607 1.4022420 1.4452036 1.4768296 1.4882208 1.5112899 1.5177577 1.5354952 1.6293763 1.6350858 1.6485236 1.6523872 1.6549079 1.7068024 1.9307777 1.9585512 1.9659447 1.9794680 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11245 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140937 -6.5140540 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045885 -6.5045863 -6.5045656 -6.5044620 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565226 -3.2565213 -1.5164483 -1.5157660 -1.5103039 -1.5100768 -1.5091109 -1.5077862 -1.5056471 -1.5047710 -1.5035853 -1.5030402 -1.5030191 -1.5020873 -1.5020780 -1.5020694 -1.5011663 -1.5010833 -1.4997068 -1.4985195 -1.4974214 -1.4964725 -0.3196336 -0.1324829 -0.1012510 -0.0765305 0.1900826 0.2383025 0.3008747 0.4039332 0.4388988 0.4580600 0.4962705 0.4966685 0.5134569 0.5167542 0.5267260 0.5417223 0.5554032 0.5606144 0.7010129 0.7568526 0.8760615 0.8864243 0.9153938 0.9543782 1.0229010 1.0279358 1.0325261 1.1294338 1.1476145 1.2795994 1.2805115 1.2897961 1.3364043 1.3484555 1.3521794 1.3698754 1.4024728 1.4455850 1.4772016 1.4881744 1.5111587 1.5173115 1.5354341 1.6301748 1.6361620 1.6490730 1.6529481 1.6552543 1.7070391 1.9305938 1.9577104 1.9659996 1.9795024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 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 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11345 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140936 -6.5140540 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045885 -6.5045863 -6.5045656 -6.5044621 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565225 -3.2565213 -1.5164480 -1.5157663 -1.5103038 -1.5100769 -1.5091101 -1.5077872 -1.5056464 -1.5047715 -1.5035863 -1.5030380 -1.5030209 -1.5020870 -1.5020773 -1.5020695 -1.5011663 -1.5010835 -1.4997057 -1.4985231 -1.4974181 -1.4964729 -0.3195622 -0.1326288 -0.1012209 -0.0766186 0.1904380 0.2381040 0.3004309 0.4042240 0.4393591 0.4580900 0.4962737 0.4966783 0.5134359 0.5167402 0.5267446 0.5417018 0.5553936 0.5606345 0.7010854 0.7569713 0.8760546 0.8859210 0.9154006 0.9544219 1.0228782 1.0279651 1.0322326 1.1294741 1.1471290 1.2795689 1.2800968 1.2895687 1.3354876 1.3487648 1.3524622 1.3698977 1.4027066 1.4459530 1.4775845 1.4881290 1.5110267 1.5168654 1.5353775 1.6309772 1.6372393 1.6496245 1.6535098 1.6556030 1.7072778 1.9304083 1.9568667 1.9660549 1.9795371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.11446 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140936 -6.5140540 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045884 -6.5045863 -6.5045656 -6.5044621 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565225 -3.2565213 -1.5164476 -1.5157666 -1.5103036 -1.5100770 -1.5091093 -1.5077881 -1.5056456 -1.5047719 -1.5035872 -1.5030359 -1.5030227 -1.5020866 -1.5020767 -1.5020695 -1.5011663 -1.5010838 -1.4997046 -1.4985267 -1.4974149 -1.4964733 -0.3194901 -0.1327764 -0.1011905 -0.0767066 0.1907953 0.2379053 0.2999868 0.4045161 0.4398194 0.4581204 0.4962770 0.4966882 0.5134147 0.5167260 0.5267634 0.5416810 0.5553839 0.5606548 0.7011587 0.7570910 0.8760476 0.8854152 0.9154075 0.9544659 1.0228551 1.0279947 1.0319373 1.1295147 1.1466408 1.2795368 1.2796768 1.2893381 1.3345708 1.3490792 1.3527462 1.3699275 1.4029434 1.4463074 1.4779785 1.4880845 1.5108941 1.5164195 1.5353254 1.6317834 1.6383176 1.6501781 1.6540722 1.6559541 1.7075188 1.9302214 1.9560201 1.9661106 1.9795721 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11546 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140936 -6.5140541 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045884 -6.5045863 -6.5045655 -6.5044622 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565225 -3.2565213 -1.5164473 -1.5157669 -1.5103034 -1.5100771 -1.5091084 -1.5077891 -1.5056448 -1.5047724 -1.5035882 -1.5030338 -1.5030245 -1.5020863 -1.5020760 -1.5020696 -1.5011664 -1.5010840 -1.4997035 -1.4985303 -1.4974116 -1.4964738 -0.3194173 -0.1329255 -0.1011599 -0.0767942 0.1911543 0.2377067 0.2995424 0.4048096 0.4402796 0.4581510 0.4962803 0.4966982 0.5133935 0.5167118 0.5267824 0.5416600 0.5553742 0.5606755 0.7012328 0.7572117 0.8760403 0.8849068 0.9154145 0.9545102 1.0228319 1.0280248 1.0316402 1.1295556 1.1461498 1.2792519 1.2795030 1.2891039 1.3336541 1.3493989 1.3530314 1.3699646 1.4031830 1.4466478 1.4783840 1.4880409 1.5107608 1.5159736 1.5352778 1.6325934 1.6393967 1.6507338 1.6546354 1.6563074 1.7077619 1.9300331 1.9551709 1.9661665 1.9796074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.11647 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140935 -6.5140541 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116725 -6.5045884 -6.5045863 -6.5045655 -6.5044623 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565225 -3.2565213 -1.5164470 -1.5157672 -1.5103032 -1.5100772 -1.5091076 -1.5077900 -1.5056440 -1.5047729 -1.5035891 -1.5030316 -1.5030263 -1.5020860 -1.5020754 -1.5020697 -1.5011664 -1.5010843 -1.4997024 -1.4985338 -1.4974084 -1.4964742 -0.3193439 -0.1330763 -0.1011290 -0.0768817 0.1915151 0.2375081 0.2990976 0.4051044 0.4407397 0.4581821 0.4962836 0.4967083 0.5133720 0.5166974 0.5268016 0.5416387 0.5553645 0.5606964 0.7013077 0.7573335 0.8760330 0.8843959 0.9154215 0.9545548 1.0228084 1.0280552 1.0313413 1.1295968 1.1456561 1.2788227 1.2794674 1.2888657 1.3327377 1.3497237 1.3533178 1.3700092 1.4034256 1.4469742 1.4788012 1.4879984 1.5106268 1.5155280 1.5352347 1.6334071 1.6404765 1.6512914 1.6551992 1.6566630 1.7080072 1.9298433 1.9543192 1.9662228 1.9796429 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11747 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140935 -6.5140541 -6.5140527 -6.5119960 -6.5119914 -6.5116770 -6.5116724 -6.5045883 -6.5045862 -6.5045655 -6.5044623 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772292 -3.2772259 -3.2565225 -3.2565213 -1.5164466 -1.5157676 -1.5103031 -1.5100772 -1.5091067 -1.5077910 -1.5056432 -1.5047733 -1.5035901 -1.5030295 -1.5030282 -1.5020856 -1.5020747 -1.5020697 -1.5011664 -1.5010845 -1.4997013 -1.4985374 -1.4974051 -1.4964746 -0.3192699 -0.1332287 -0.1010979 -0.0769688 0.1918775 0.2373096 0.2986527 0.4054006 0.4411996 0.4582134 0.4962870 0.4967184 0.5133504 0.5166830 0.5268210 0.5416172 0.5553548 0.5607176 0.7013833 0.7574562 0.8760254 0.8838827 0.9154286 0.9545997 1.0227847 1.0280861 1.0310407 1.1296384 1.1451597 1.2783896 1.2794299 1.2886231 1.3318219 1.3500538 1.3536052 1.3700610 1.4036710 1.4472862 1.4792304 1.4879568 1.5104921 1.5150825 1.5351961 1.6342246 1.6415570 1.6518511 1.6557637 1.6570209 1.7082548 1.9296521 1.9534650 1.9662795 1.9796788 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11847 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140935 -6.5140541 -6.5140527 -6.5119932 -6.5119886 -6.5116769 -6.5116665 -6.5045874 -6.5045819 -6.5045637 -6.5044621 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772279 -3.2772259 -3.2565225 -3.2565212 -1.5164462 -1.5157303 -1.5102832 -1.5100620 -1.5091059 -1.5077920 -1.5056424 -1.5047738 -1.5035905 -1.5030280 -1.5029711 -1.5020853 -1.5020698 -1.5020526 -1.5011664 -1.5010848 -1.4996117 -1.4985324 -1.4973872 -1.4964353 -0.3191951 -0.1333825 -0.1010665 -0.0770543 0.1922424 0.2371113 0.2982081 0.4056986 0.4416596 0.4582456 0.4962904 0.4967287 0.5133287 0.5166684 0.5268411 0.5415960 0.5553653 0.5607394 0.7014604 0.7575800 0.8760183 0.8833671 0.9154369 0.9546448 1.0227608 1.0281175 1.0307384 1.1296811 1.1446629 1.2779528 1.2793916 1.2883992 1.3309160 1.3503890 1.3538938 1.3701219 1.4039192 1.4475928 1.4796899 1.4879163 1.5103583 1.5146372 1.5351943 1.6350839 1.6426382 1.6524354 1.6563289 1.6573811 1.7085724 1.9294605 1.9526097 1.9663364 1.9797149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.11948 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140934 -6.5140542 -6.5140528 -6.5119932 -6.5119886 -6.5116769 -6.5116665 -6.5045874 -6.5045819 -6.5045637 -6.5044622 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772279 -3.2772259 -3.2565225 -3.2565212 -1.5164459 -1.5157306 -1.5102830 -1.5100622 -1.5091050 -1.5077929 -1.5056416 -1.5047743 -1.5035914 -1.5030298 -1.5029690 -1.5020850 -1.5020698 -1.5020521 -1.5011664 -1.5010850 -1.4996107 -1.4985360 -1.4973840 -1.4964357 -0.3191198 -0.1335381 -0.1010349 -0.0771408 0.1926080 0.2369131 0.2977627 0.4059973 0.4421191 0.4582777 0.4962938 0.4967390 0.5133068 0.5166537 0.5268610 0.5415740 0.5553556 0.5607611 0.7015377 0.7577047 0.8760104 0.8828491 0.9154441 0.9546903 1.0227367 1.0281493 1.0304343 1.1297232 1.1441613 1.2775127 1.2793499 1.2881471 1.3300016 1.3507294 1.3541834 1.3701880 1.4041701 1.4478754 1.4801436 1.4878769 1.5102223 1.5141922 1.5351646 1.6359088 1.6437199 1.6529990 1.6568947 1.6577435 1.7088246 1.9292664 1.9517511 1.9663936 1.9797512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12048 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140934 -6.5140542 -6.5140528 -6.5119932 -6.5119886 -6.5116769 -6.5116665 -6.5045874 -6.5045819 -6.5045636 -6.5044622 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772279 -3.2772259 -3.2565224 -3.2565212 -1.5164455 -1.5157309 -1.5102829 -1.5100623 -1.5091041 -1.5077939 -1.5056408 -1.5047748 -1.5035924 -1.5030317 -1.5029669 -1.5020846 -1.5020699 -1.5020517 -1.5011664 -1.5010853 -1.4996097 -1.4985396 -1.4973809 -1.4964361 -0.3190440 -0.1336954 -0.1010031 -0.0772270 0.1929751 0.2367152 0.2973171 0.4062973 0.4425782 0.4583102 0.4962973 0.4967494 0.5132847 0.5166389 0.5268811 0.5415517 0.5553459 0.5607832 0.7016157 0.7578305 0.8760023 0.8823288 0.9154513 0.9547360 1.0227124 1.0281815 1.0301286 1.1297657 1.1436571 1.2770696 1.2793060 1.2878899 1.3290884 1.3510750 1.3544740 1.3702612 1.4044237 1.4481432 1.4806097 1.4878385 1.5100857 1.5137473 1.5351394 1.6367373 1.6448019 1.6535646 1.6574611 1.6581081 1.7090791 1.9290709 1.9508904 1.9664511 1.9797879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 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 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2066.092 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12149 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140934 -6.5140542 -6.5140528 -6.5119933 -6.5119886 -6.5116769 -6.5116665 -6.5045874 -6.5045819 -6.5045636 -6.5044623 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772279 -3.2772259 -3.2565224 -3.2565212 -1.5164451 -1.5157313 -1.5102827 -1.5100625 -1.5091032 -1.5077949 -1.5056400 -1.5047753 -1.5035934 -1.5030336 -1.5029648 -1.5020842 -1.5020699 -1.5020512 -1.5011664 -1.5010855 -1.4996087 -1.4985432 -1.4973777 -1.4964365 -0.3189674 -0.1338543 -0.1009710 -0.0773129 0.1933436 0.2365177 0.2968713 0.4065985 0.4430370 0.4583430 0.4963008 0.4967599 0.5132625 0.5166239 0.5269014 0.5415292 0.5553361 0.5608055 0.7016946 0.7579573 0.8759940 0.8818063 0.9154585 0.9547821 1.0226879 1.0282141 1.0298211 1.1298085 1.1431503 1.2766238 1.2792596 1.2876275 1.3281765 1.3514257 1.3547656 1.3703414 1.4046800 1.4483963 1.4810881 1.4878013 1.5099484 1.5133027 1.5351186 1.6375693 1.6458842 1.6541321 1.6580282 1.6584750 1.7093360 1.9288740 1.9500277 1.9665089 1.9798248 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12249 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140933 -6.5140543 -6.5140528 -6.5119933 -6.5119886 -6.5116769 -6.5116665 -6.5045873 -6.5045819 -6.5045636 -6.5044624 -5.7619236 -5.7619183 -3.3037097 -3.3037000 -3.2772279 -3.2772259 -3.2565224 -3.2565212 -1.5164448 -1.5157316 -1.5102826 -1.5100627 -1.5091023 -1.5077959 -1.5056391 -1.5047757 -1.5035944 -1.5030355 -1.5029627 -1.5020839 -1.5020700 -1.5020508 -1.5011664 -1.5010858 -1.4996077 -1.4985468 -1.4973746 -1.4964369 -0.3188903 -0.1340149 -0.1009387 -0.0773984 0.1937135 0.2363206 0.2964254 0.4069009 0.4434954 0.4583763 0.4963043 0.4967705 0.5132402 0.5166089 0.5269219 0.5415065 0.5553264 0.5608281 0.7017743 0.7580851 0.8759855 0.8812815 0.9154658 0.9548284 1.0226631 1.0282471 1.0295120 1.1298516 1.1426409 1.2761755 1.2792107 1.2873598 1.3272661 1.3517815 1.3550582 1.3704286 1.4049389 1.4486345 1.4815790 1.4877653 1.5098104 1.5128584 1.5351023 1.6384048 1.6469668 1.6547016 1.6585958 1.6588441 1.7095953 1.9286756 1.9491631 1.9665670 1.9798620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12349 0.00000 0.00000 MATRIX SIZE 709 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140933 -6.5140543 -6.5140528 -6.5119933 -6.5119886 -6.5116769 -6.5116664 -6.5045873 -6.5045819 -6.5045635 -6.5044624 -5.7619236 -5.7619183 -3.3037096 -3.3037000 -3.2772279 -3.2772259 -3.2565224 -3.2565212 -1.5164444 -1.5157319 -1.5102824 -1.5100629 -1.5091014 -1.5077969 -1.5056383 -1.5047762 -1.5035953 -1.5030374 -1.5029605 -1.5020835 -1.5020700 -1.5020503 -1.5011665 -1.5010861 -1.4996066 -1.4985504 -1.4973714 -1.4964373 -0.3188125 -0.1341771 -0.1009062 -0.0774836 0.1940847 0.2361239 0.2959793 0.4072045 0.4439533 0.4584101 0.4963079 0.4967812 0.5132177 0.5165937 0.5269427 0.5414835 0.5553167 0.5608510 0.7018548 0.7582139 0.8759768 0.8807546 0.9154731 0.9548749 1.0226382 1.0282806 1.0292013 1.1298950 1.1421291 1.2757249 1.2791590 1.2870866 1.3263575 1.3521423 1.3553517 1.3705226 1.4052004 1.4488580 1.4820823 1.4877305 1.5096719 1.5124143 1.5350905 1.6392436 1.6480495 1.6552730 1.6591640 1.6592153 1.7098571 1.9284758 1.9482968 1.9666252 1.9798994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2282.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12450 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140986 -6.5140556 -6.5140543 -6.5119933 -6.5119886 -6.5116769 -6.5116674 -6.5045873 -6.5045820 -6.5045635 -6.5044628 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772279 -3.2772260 -3.2565224 -3.2565213 -1.5164440 -1.5158089 -1.5102823 -1.5100835 -1.5091049 -1.5077979 -1.5057364 -1.5047767 -1.5035963 -1.5030746 -1.5029584 -1.5020911 -1.5020701 -1.5020551 -1.5011671 -1.5010863 -1.4996076 -1.4985540 -1.4973683 -1.4964383 -0.3187341 -0.1343409 -0.1008738 -0.0775684 0.1944571 0.2359278 0.2955329 0.4075093 0.4444106 0.4584441 0.4963095 0.4967919 0.5131951 0.5165781 0.5269622 0.5414602 0.5553070 0.5608740 0.7019362 0.7583437 0.8759679 0.8802190 0.9154795 0.9549217 1.0226130 1.0283146 1.0288849 1.1299387 1.1416147 1.2752722 1.2791045 1.2868000 1.3254509 1.3524901 1.3556438 1.3706219 1.4054646 1.4490666 1.4825975 1.4876959 1.5095327 1.5119705 1.5349576 1.6400828 1.6491322 1.6557109 1.6595861 1.6597327 1.7101213 1.9282747 1.9474226 1.9666838 1.9799088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.212 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.668 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12550 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140985 -6.5140556 -6.5140544 -6.5119933 -6.5119886 -6.5116769 -6.5116674 -6.5045873 -6.5045820 -6.5045634 -6.5044629 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772279 -3.2772260 -3.2565224 -3.2565213 -1.5164437 -1.5158096 -1.5102821 -1.5100836 -1.5091039 -1.5077989 -1.5057355 -1.5047772 -1.5035972 -1.5030766 -1.5029562 -1.5020907 -1.5020701 -1.5020547 -1.5011671 -1.5010866 -1.4996066 -1.4985575 -1.4973651 -1.4964387 -0.3186550 -0.1345063 -0.1008408 -0.0776528 0.1948306 0.2357324 0.2950867 0.4078153 0.4448675 0.4584787 0.4963131 0.4968028 0.5131723 0.5165628 0.5269834 0.5414367 0.5552973 0.5608976 0.7020183 0.7584745 0.8759588 0.8796878 0.9154869 0.9549688 1.0225876 1.0283490 1.0285709 1.1299827 1.1410980 1.2748175 1.2790468 1.2865157 1.3245466 1.3528607 1.3559391 1.3707294 1.4057312 1.4492608 1.4831254 1.4876636 1.5093929 1.5115270 1.5349548 1.6409281 1.6502148 1.6562858 1.6599617 1.6603019 1.7103882 1.9280721 1.9465530 1.9667425 1.9799469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12651 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140985 -6.5140557 -6.5140544 -6.5119933 -6.5119886 -6.5116769 -6.5116674 -6.5045873 -6.5045820 -6.5045634 -6.5044630 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772279 -3.2772260 -3.2565224 -3.2565213 -1.5164433 -1.5158102 -1.5102820 -1.5100838 -1.5091029 -1.5077999 -1.5057347 -1.5047777 -1.5035982 -1.5030785 -1.5029541 -1.5020903 -1.5020702 -1.5020543 -1.5011672 -1.5010868 -1.4996055 -1.4985611 -1.4973620 -1.4964391 -0.3185754 -0.1346734 -0.1008076 -0.0777367 0.1952053 0.2355376 0.2946403 0.4081223 0.4453238 0.4585139 0.4963168 0.4968137 0.5131493 0.5165473 0.5270049 0.5414130 0.5552876 0.5609214 0.7021013 0.7586063 0.8759495 0.8791545 0.9154942 0.9550162 1.0225620 1.0282553 1.0283838 1.1300270 1.1405788 1.2743611 1.2789859 1.2862259 1.3236447 1.3532362 1.3562351 1.3708435 1.4060004 1.4494404 1.4836655 1.4876326 1.5092525 1.5110839 1.5349564 1.6417767 1.6512972 1.6568627 1.6603394 1.6608717 1.7106576 1.9278681 1.9456820 1.9668014 1.9799852 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12751 0.00000 0.00000 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140985 -6.5140557 -6.5140544 -6.5119933 -6.5119886 -6.5116769 -6.5116674 -6.5045873 -6.5045819 -6.5045634 -6.5044630 -5.7619236 -5.7619183 -3.3037098 -3.3037000 -3.2772279 -3.2772260 -3.2565224 -3.2565213 -1.5164429 -1.5158109 -1.5102818 -1.5100839 -1.5091019 -1.5078009 -1.5057338 -1.5047782 -1.5035992 -1.5030804 -1.5029519 -1.5020899 -1.5020702 -1.5020540 -1.5011672 -1.5010871 -1.4996045 -1.4985647 -1.4973588 -1.4964395 -0.3184951 -0.1348422 -0.1007741 -0.0778203 0.1955809 0.2353436 0.2941939 0.4084305 0.4457794 0.4585496 0.4963205 0.4968247 0.5131263 0.5165317 0.5270266 0.5413889 0.5552780 0.5609455 0.7021851 0.7587391 0.8759400 0.8786193 0.9155016 0.9550638 1.0225361 1.0279382 1.0284191 1.1300717 1.1400572 1.2739031 1.2789214 1.2859304 1.3227457 1.3536164 1.3565320 1.3709642 1.4062721 1.4496058 1.4842176 1.4876029 1.5091115 1.5106410 1.5349624 1.6426285 1.6523794 1.6574415 1.6607193 1.6614419 1.7109296 1.9276628 1.9448094 1.9668605 1.9800237 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12851 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140987 -6.5140559 -6.5140547 -6.5119934 -6.5119887 -6.5116842 -6.5116734 -6.5045886 -6.5045870 -6.5045634 -6.5044631 -5.7619236 -5.7619183 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565213 -1.5164827 -1.5158757 -1.5102825 -1.5100841 -1.5091012 -1.5078019 -1.5057508 -1.5048268 -1.5036091 -1.5032472 -1.5029510 -1.5021017 -1.5020789 -1.5020702 -1.5012369 -1.5010999 -1.4996117 -1.4985727 -1.4973558 -1.4964417 -0.3184141 -0.1350129 -0.1007404 -0.0779034 0.1959573 0.2351502 0.2937465 0.4087392 0.4462328 0.4585852 0.4963212 0.4968309 0.5131030 0.5165151 0.5270484 0.5413644 0.5552681 0.5609682 0.7022585 0.7588692 0.8759303 0.8780819 0.9155034 0.9551110 1.0225101 1.0276178 1.0284548 1.1301128 1.1395332 1.2734427 1.2788532 1.2856291 1.3218493 1.3540012 1.3568295 1.3710908 1.4065441 1.4497511 1.4847814 1.4875736 1.5089678 1.5101951 1.5349700 1.6434815 1.6534608 1.6580215 1.6610986 1.6620122 1.7112005 1.9274560 1.9439189 1.9669144 1.9800612 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12952 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140987 -6.5140559 -6.5140548 -6.5119934 -6.5119887 -6.5116842 -6.5116734 -6.5045886 -6.5045870 -6.5045633 -6.5044632 -5.7619236 -5.7619183 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565213 -1.5164823 -1.5158765 -1.5102823 -1.5100842 -1.5091002 -1.5078029 -1.5057500 -1.5048274 -1.5036101 -1.5032493 -1.5029488 -1.5021014 -1.5020789 -1.5020700 -1.5012370 -1.5011002 -1.4996106 -1.4985763 -1.4973526 -1.4964422 -0.3183325 -0.1351849 -0.1007065 -0.0779860 0.1963347 0.2349581 0.2933000 0.4090495 0.4466869 0.4586220 0.4963249 0.4968420 0.5130797 0.5164992 0.5270705 0.5413398 0.5552585 0.5609929 0.7023439 0.7590040 0.8759204 0.8775427 0.9155108 0.9551591 1.0224838 1.0272976 1.0284911 1.1301581 1.1390069 1.2729818 1.2787810 1.2853223 1.3209567 1.3543909 1.3571279 1.3712244 1.4068207 1.4498884 1.4853569 1.4875466 1.5088256 1.5097529 1.5349848 1.6443394 1.6545420 1.6586041 1.6614827 1.6625834 1.7114780 1.9272479 1.9430441 1.9669738 1.9801003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13052 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5140986 -6.5140559 -6.5140548 -6.5119934 -6.5119887 -6.5116842 -6.5116734 -6.5045886 -6.5045870 -6.5045633 -6.5044633 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565213 -1.5164819 -1.5158773 -1.5102822 -1.5100843 -1.5090992 -1.5078040 -1.5057491 -1.5048280 -1.5036110 -1.5032513 -1.5029466 -1.5021010 -1.5020790 -1.5020698 -1.5012372 -1.5011005 -1.4996096 -1.4985799 -1.4973495 -1.4964427 -0.3182503 -0.1353585 -0.1006723 -0.0780682 0.1967128 0.2347670 0.2928534 0.4093609 0.4471400 0.4586595 0.4963287 0.4968533 0.5130562 0.5164833 0.5270929 0.5413150 0.5552489 0.5610180 0.7024303 0.7591398 0.8759102 0.8770016 0.9155182 0.9552075 1.0224573 1.0269759 1.0285278 1.1302036 1.1384783 1.2725196 1.2787045 1.2850100 1.3200678 1.3547852 1.3574269 1.3713644 1.4070997 1.4500122 1.4859439 1.4875211 1.5086828 1.5093111 1.5350040 1.6452003 1.6556226 1.6591888 1.6618689 1.6631550 1.7117583 1.9270384 1.9421680 1.9670333 1.9801396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13153 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140986 -6.5140559 -6.5140548 -6.5119934 -6.5119887 -6.5116842 -6.5116734 -6.5045886 -6.5045870 -6.5045633 -6.5044633 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565213 -1.5164815 -1.5158781 -1.5102820 -1.5100844 -1.5090982 -1.5078050 -1.5057483 -1.5048286 -1.5036120 -1.5032533 -1.5029444 -1.5021007 -1.5020790 -1.5020696 -1.5012374 -1.5011008 -1.4996085 -1.4985835 -1.4973464 -1.4964432 -0.3181675 -0.1355338 -0.1006379 -0.0781500 0.1970915 0.2345771 0.2924069 0.4096733 0.4475922 0.4586977 0.4963326 0.4968646 0.5130325 0.5164672 0.5271155 0.5412900 0.5552393 0.5610434 0.7025174 0.7592766 0.8758999 0.8764586 0.9155257 0.9552561 1.0224306 1.0266526 1.0285649 1.1302494 1.1379474 1.2720562 1.2786236 1.2846921 1.3191830 1.3551839 1.3577266 1.3715106 1.4073810 1.4501225 1.4865420 1.4874970 1.5085394 1.5088696 1.5350276 1.6460641 1.6567024 1.6597754 1.6622571 1.6637270 1.7120415 1.9268276 1.9412907 1.9670928 1.9801792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13253 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140986 -6.5140560 -6.5140548 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045886 -6.5045870 -6.5045632 -6.5044634 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164811 -1.5158789 -1.5102819 -1.5100845 -1.5090972 -1.5078061 -1.5057474 -1.5048292 -1.5036130 -1.5032553 -1.5029422 -1.5021003 -1.5020790 -1.5020695 -1.5012375 -1.5011011 -1.4996074 -1.4985871 -1.4973432 -1.4964436 -0.3180840 -0.1357107 -0.1006033 -0.0782312 0.1974707 0.2343885 0.2919604 0.4099868 0.4480434 0.4587366 0.4963364 0.4968760 0.5130087 0.5164511 0.5271383 0.5412647 0.5552298 0.5610691 0.7026054 0.7594144 0.8758893 0.8759138 0.9155331 0.9553049 1.0224037 1.0263279 1.0286026 1.1302955 1.1374143 1.2715917 1.2785378 1.2843687 1.3183025 1.3555869 1.3580269 1.3716632 1.4076648 1.4502197 1.4871510 1.4874744 1.5083955 1.5084285 1.5350556 1.6469308 1.6577813 1.6603640 1.6626475 1.6642994 1.7123277 1.9266154 1.9404124 1.9671525 1.9802190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13353 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141129 -6.5140986 -6.5140560 -6.5140549 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045632 -6.5044635 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164807 -1.5158797 -1.5102818 -1.5100846 -1.5090961 -1.5078071 -1.5057466 -1.5048298 -1.5036140 -1.5032574 -1.5029400 -1.5021000 -1.5020791 -1.5020693 -1.5012377 -1.5011014 -1.4996063 -1.4985906 -1.4973401 -1.4964441 -0.3179999 -0.1358893 -0.1005685 -0.0783119 0.1978503 0.2342013 0.2915139 0.4103012 0.4484934 0.4587763 0.4963403 0.4968875 0.5129848 0.5164348 0.5271614 0.5412391 0.5552202 0.5610951 0.7026943 0.7595532 0.8753672 0.8758785 0.9155406 0.9553540 1.0223766 1.0260017 1.0286407 1.1303419 1.1368789 1.2711262 1.2784468 1.2840399 1.3174268 1.3559942 1.3583278 1.3718219 1.4079509 1.4503040 1.4874533 1.4877707 1.5079879 1.5082510 1.5350879 1.6478003 1.6588591 1.6609545 1.6630399 1.6648722 1.7126170 1.9264019 1.9395330 1.9672122 1.9802591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13454 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140985 -6.5140560 -6.5140549 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045631 -6.5044635 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164803 -1.5158805 -1.5102816 -1.5100847 -1.5090951 -1.5078082 -1.5057457 -1.5048304 -1.5036150 -1.5032594 -1.5029377 -1.5020996 -1.5020791 -1.5020691 -1.5012379 -1.5011017 -1.4996053 -1.4985942 -1.4973370 -1.4964446 -0.3179152 -0.1360694 -0.1005334 -0.0783921 0.1982303 0.2340156 0.2910675 0.4106167 0.4489421 0.4588169 0.4963443 0.4968991 0.5129607 0.5164184 0.5271847 0.5412133 0.5552107 0.5611214 0.7027840 0.7596929 0.8748189 0.8758675 0.9155480 0.9554033 1.0223492 1.0256741 1.0286793 1.1303887 1.1363413 1.2706597 1.2783503 1.2837058 1.3165562 1.3564056 1.3586292 1.3719867 1.4082394 1.4503759 1.4874338 1.4884008 1.5075476 1.5081059 1.5351246 1.6486725 1.6599358 1.6615471 1.6634343 1.6654454 1.7129093 1.9261870 1.9386526 1.9672719 1.9802995 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6092.098 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1949.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.13554 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5140985 -6.5140560 -6.5140549 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045631 -6.5044636 -5.7619236 -5.7619184 -3.3037099 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164799 -1.5158813 -1.5102815 -1.5100848 -1.5090941 -1.5078092 -1.5057448 -1.5048310 -1.5036160 -1.5032615 -1.5029355 -1.5020992 -1.5020791 -1.5020689 -1.5012380 -1.5011020 -1.4996042 -1.4985978 -1.4973339 -1.4964451 -0.3178299 -0.1362513 -0.1004981 -0.0784719 0.1986104 0.2338316 0.2906211 0.4109330 0.4493895 0.4588585 0.4963482 0.4969107 0.5129365 0.5164020 0.5272082 0.5411872 0.5552012 0.5611481 0.7028746 0.7598337 0.8742689 0.8758563 0.9155555 0.9554528 1.0223216 1.0253451 1.0287184 1.1304357 1.1358016 1.2701922 1.2782479 1.2833665 1.3156912 1.3568209 1.3589312 1.3721577 1.4085301 1.4504355 1.4874158 1.4890409 1.5071077 1.5079603 1.5351657 1.6495473 1.6610113 1.6621418 1.6638308 1.6660189 1.7132050 1.9259708 1.9377714 1.9673316 1.9803401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.13655 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140985 -6.5140561 -6.5140550 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045630 -6.5044637 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164795 -1.5158821 -1.5102813 -1.5100849 -1.5090930 -1.5078103 -1.5057439 -1.5048316 -1.5036170 -1.5032635 -1.5029333 -1.5020988 -1.5020791 -1.5020687 -1.5012382 -1.5011023 -1.4996031 -1.4986013 -1.4973308 -1.4964456 -0.3177439 -0.1364347 -0.1004626 -0.0785510 0.1989905 0.2336492 0.2901748 0.4112504 0.4498354 0.4589012 0.4963523 0.4969225 0.5129122 0.5163854 0.5272320 0.5411608 0.5551918 0.5611751 0.7029661 0.7599755 0.8737172 0.8758448 0.9155630 0.9555026 1.0222938 1.0250146 1.0287580 1.1304830 1.1352596 1.2697240 1.2781393 1.2830220 1.3148323 1.3572401 1.3592336 1.3723348 1.4088232 1.4504833 1.4873995 1.4896908 1.5066682 1.5078141 1.5352111 1.6504246 1.6620852 1.6627385 1.6642293 1.6665927 1.7135039 1.9257533 1.9368892 1.9673912 1.9803809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1805.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.13755 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140984 -6.5140561 -6.5140550 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045630 -6.5044637 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164790 -1.5158829 -1.5102811 -1.5100850 -1.5090920 -1.5078113 -1.5057430 -1.5048323 -1.5036179 -1.5032656 -1.5029310 -1.5020985 -1.5020792 -1.5020685 -1.5012383 -1.5011026 -1.4996020 -1.4986049 -1.4973276 -1.4964461 -0.3176573 -0.1366198 -0.1004268 -0.0786297 0.1993706 0.2334688 0.2897286 0.4115686 0.4502797 0.4589451 0.4963563 0.4969343 0.5128877 0.5163687 0.5272560 0.5411342 0.5551824 0.5612025 0.7030584 0.7601182 0.8731639 0.8758331 0.9155704 0.9555525 1.0222658 1.0246827 1.0287981 1.1305306 1.1347156 1.2692549 1.2780239 1.2826724 1.3139798 1.3576630 1.3595365 1.3725180 1.4091185 1.4505195 1.4873848 1.4903501 1.5062292 1.5076674 1.5352609 1.6513044 1.6631576 1.6633373 1.6646298 1.6671669 1.7138063 1.9255344 1.9360063 1.9674508 1.9804221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.13855 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140984 -6.5140561 -6.5140551 -6.5119935 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045629 -6.5044638 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164786 -1.5158837 -1.5102810 -1.5100850 -1.5090909 -1.5078124 -1.5057421 -1.5048329 -1.5036189 -1.5032676 -1.5029288 -1.5020981 -1.5020792 -1.5020683 -1.5012385 -1.5011029 -1.4996009 -1.4986084 -1.4973245 -1.4964466 -0.3175700 -0.1368065 -0.1003908 -0.0787078 0.1997504 0.2332905 0.2892825 0.4118877 0.4507221 0.4589903 0.4963604 0.4969462 0.5128631 0.5163518 0.5272803 0.5411073 0.5551730 0.5612302 0.7031516 0.7602619 0.8726089 0.8758211 0.9155779 0.9556027 1.0222376 1.0243495 1.0288386 1.1305784 1.1341695 1.2687851 1.2779014 1.2823179 1.3131343 1.3580894 1.3598399 1.3727072 1.4094161 1.4505445 1.4873718 1.4910187 1.5057906 1.5075202 1.5353150 1.6521866 1.6639383 1.6642282 1.6650323 1.6677413 1.7141122 1.9253143 1.9351226 1.9675103 1.9804634 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.13956 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140984 -6.5140561 -6.5140551 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045885 -6.5045871 -6.5045629 -6.5044639 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164782 -1.5158845 -1.5102808 -1.5100851 -1.5090899 -1.5078135 -1.5057412 -1.5048335 -1.5036199 -1.5032697 -1.5029265 -1.5020977 -1.5020792 -1.5020682 -1.5012387 -1.5011032 -1.4995997 -1.4986120 -1.4973214 -1.4964471 -0.3174821 -0.1369948 -0.1003546 -0.0787853 0.2001298 0.2331143 0.2888365 0.4122078 0.4511625 0.4590370 0.4963645 0.4969582 0.5128384 0.5163349 0.5273048 0.5410801 0.5551637 0.5612582 0.7032457 0.7604067 0.8720525 0.8758089 0.9155853 0.9556531 1.0222092 1.0240149 1.0288797 1.1306266 1.1336213 1.2683145 1.2777712 1.2819586 1.3122963 1.3585191 1.3601436 1.3729025 1.4097159 1.4505585 1.4873605 1.4916961 1.5053525 1.5073724 1.5353735 1.6530711 1.6645414 1.6652968 1.6654367 1.6683160 1.7144218 1.9250928 1.9342382 1.9675695 1.9805050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14056 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140984 -6.5140562 -6.5140551 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045628 -6.5044640 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164777 -1.5158854 -1.5102807 -1.5100852 -1.5090888 -1.5078146 -1.5057403 -1.5048341 -1.5036208 -1.5032717 -1.5029242 -1.5020973 -1.5020792 -1.5020680 -1.5012388 -1.5011035 -1.4995986 -1.4986155 -1.4973183 -1.4964475 -0.3173936 -0.1371847 -0.1003182 -0.0788622 0.2005086 0.2329406 0.2883906 0.4125287 0.4516006 0.4590854 0.4963686 0.4969702 0.5128135 0.5163179 0.5273296 0.5410527 0.5551544 0.5612866 0.7033407 0.7605524 0.8714945 0.8757965 0.9155927 0.9557036 1.0221805 1.0236790 1.0289213 1.1306751 1.1330710 1.2678433 1.2776329 1.2815946 1.3114664 1.3589521 1.3604476 1.3731037 1.4100180 1.4505620 1.4873510 1.4923820 1.5049148 1.5072242 1.5354363 1.6539577 1.6651468 1.6658432 1.6663634 1.6688910 1.7147352 1.9248700 1.9333531 1.9676286 1.9805469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2030.699 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14157 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140983 -6.5140562 -6.5140552 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045628 -6.5044640 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164773 -1.5158862 -1.5102805 -1.5100853 -1.5090877 -1.5078157 -1.5057394 -1.5048348 -1.5036218 -1.5032738 -1.5029219 -1.5020969 -1.5020792 -1.5020678 -1.5012390 -1.5011038 -1.4995975 -1.4986190 -1.4973152 -1.4964480 -0.3173045 -0.1373763 -0.1002816 -0.0789386 0.2008867 0.2327693 0.2879449 0.4128504 0.4520362 0.4591359 0.4963728 0.4969824 0.5127885 0.5163007 0.5273546 0.5410250 0.5551451 0.5613153 0.7034365 0.7606990 0.8709350 0.8757838 0.9156001 0.9557544 1.0221516 1.0233418 1.0289634 1.1307238 1.1325187 1.2673714 1.2774859 1.2812260 1.3106451 1.3593880 1.3607519 1.3733111 1.4103222 1.4505553 1.4873432 1.4930762 1.5044776 1.5070754 1.5355035 1.6548463 1.6657545 1.6662516 1.6674277 1.6694663 1.7150525 1.9246458 1.9324674 1.9676875 1.9805890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14257 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140983 -6.5140562 -6.5140552 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045627 -6.5044641 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164768 -1.5158870 -1.5102804 -1.5100854 -1.5090866 -1.5078168 -1.5057385 -1.5048354 -1.5036227 -1.5032759 -1.5029197 -1.5020965 -1.5020792 -1.5020676 -1.5012391 -1.5011041 -1.4995964 -1.4986225 -1.4973121 -1.4964485 -0.3172148 -0.1375695 -0.1002447 -0.0790144 0.2012638 0.2326009 0.2874993 0.4131730 0.4524689 0.4591885 0.4963770 0.4969946 0.5127634 0.5162835 0.5273799 0.5409970 0.5551359 0.5613444 0.7035333 0.7608467 0.8703741 0.8757709 0.9156075 0.9558054 1.0221225 1.0230032 1.0290060 1.1307729 1.1319645 1.2668989 1.2773295 1.2808529 1.3098331 1.3598267 1.3610566 1.3735245 1.4106287 1.4505386 1.4873373 1.4937784 1.5040408 1.5069261 1.5355751 1.6557369 1.6663646 1.6666619 1.6684895 1.6700418 1.7153738 1.9244204 1.9315812 1.9677460 1.9806314 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14357 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140983 -6.5140562 -6.5140552 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045627 -6.5044642 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164764 -1.5158878 -1.5102802 -1.5100854 -1.5090855 -1.5078179 -1.5057375 -1.5048361 -1.5036237 -1.5032779 -1.5029174 -1.5020961 -1.5020793 -1.5020674 -1.5012393 -1.5011044 -1.4995953 -1.4986260 -1.4973090 -1.4964490 -0.3171244 -0.1377643 -0.1002076 -0.0790896 0.2016399 0.2324353 0.2870539 0.4134964 0.4528983 0.4592438 0.4963813 0.4970069 0.5127381 0.5162661 0.5274054 0.5409687 0.5551268 0.5613739 0.7036309 0.7609954 0.8698118 0.8757577 0.9156149 0.9558565 1.0220932 1.0226634 1.0290491 1.1308222 1.1314082 1.2664258 1.2771633 1.2804754 1.3090310 1.3602679 1.3613614 1.3737440 1.4109373 1.4505123 1.4873332 1.4944881 1.5036046 1.5067763 1.5356510 1.6566293 1.6669771 1.6670742 1.6695486 1.6706175 1.7156993 1.9241938 1.9306944 1.9678042 1.9806740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14458 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140982 -6.5140563 -6.5140553 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045626 -6.5044642 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164759 -1.5158887 -1.5102800 -1.5100855 -1.5090844 -1.5078190 -1.5057366 -1.5048367 -1.5036246 -1.5032800 -1.5029151 -1.5020957 -1.5020793 -1.5020672 -1.5012395 -1.5011047 -1.4995941 -1.4986295 -1.4973059 -1.4964495 -0.3170333 -0.1379607 -0.1001703 -0.0791642 0.2020146 0.2322729 0.2866087 0.4138206 0.4533240 0.4593022 0.4963856 0.4970193 0.5127127 0.5162487 0.5274311 0.5409402 0.5551176 0.5614037 0.7037295 0.7611450 0.8692481 0.8757442 0.9156222 0.9559078 1.0220636 1.0223223 1.0290928 1.1308501 1.1308718 1.2659521 1.2769866 1.2800938 1.3082395 1.3607116 1.3616665 1.3739696 1.4112481 1.4504768 1.4873309 1.4952051 1.5031688 1.5066260 1.5357314 1.6575234 1.6674884 1.6675921 1.6706048 1.6711933 1.7160292 1.9239658 1.9298072 1.9678619 1.9807169 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1949.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14558 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140982 -6.5140563 -6.5140553 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045625 -6.5044643 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164754 -1.5158895 -1.5102799 -1.5100856 -1.5090833 -1.5078201 -1.5057357 -1.5048373 -1.5036256 -1.5032821 -1.5029128 -1.5020953 -1.5020793 -1.5020670 -1.5012396 -1.5011050 -1.4995930 -1.4986330 -1.4973028 -1.4964501 -0.3169417 -0.1381587 -0.1001328 -0.0792381 0.2023878 0.2321139 0.2861636 0.4141455 0.4537454 0.4593643 0.4963899 0.4970318 0.5126872 0.5162311 0.5274571 0.5409114 0.5551086 0.5614339 0.7038289 0.7612956 0.8686831 0.8757305 0.9156295 0.9559593 1.0219800 1.0220338 1.0291370 1.1302900 1.1309217 1.2654779 1.2767986 1.2797080 1.3074593 1.3611574 1.3619718 1.3742014 1.4115610 1.4504323 1.4873306 1.4959292 1.5027336 1.5064752 1.5358161 1.6584190 1.6679046 1.6682097 1.6716580 1.6717694 1.7163636 1.9237365 1.9289195 1.9679192 1.9807600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.14659 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140982 -6.5140563 -6.5140553 -6.5119936 -6.5119887 -6.5116842 -6.5116734 -6.5045884 -6.5045871 -6.5045625 -6.5044644 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164750 -1.5158903 -1.5102797 -1.5100857 -1.5090822 -1.5078212 -1.5057347 -1.5048380 -1.5036265 -1.5032842 -1.5029105 -1.5020949 -1.5020793 -1.5020669 -1.5012398 -1.5011054 -1.4995918 -1.4986365 -1.4972998 -1.4964506 -0.3168494 -0.1383583 -0.1000951 -0.0793115 0.2027591 0.2319584 0.2857188 0.4144712 0.4541617 0.4594307 0.4963943 0.4970444 0.5126615 0.5162134 0.5274834 0.5408823 0.5550995 0.5614644 0.7039292 0.7614472 0.8681169 0.8757165 0.9156368 0.9560110 1.0216365 1.0220038 1.0291817 1.1297280 1.1309718 1.2650031 1.2765988 1.2793182 1.3066911 1.3616052 1.3622771 1.3744394 1.4118761 1.4503791 1.4873322 1.4966600 1.5022988 1.5063239 1.5359053 1.6593159 1.6683226 1.6688302 1.6723457 1.6727078 1.7167027 1.9235060 1.9280314 1.9679759 1.9808033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.14759 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140981 -6.5140563 -6.5140554 -6.5119937 -6.5119887 -6.5116842 -6.5116734 -6.5045883 -6.5045871 -6.5045624 -6.5044645 -5.7619236 -5.7619184 -3.3037098 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164745 -1.5158912 -1.5102795 -1.5100857 -1.5090811 -1.5078223 -1.5057337 -1.5048387 -1.5036275 -1.5032862 -1.5029082 -1.5020945 -1.5020793 -1.5020667 -1.5012399 -1.5011057 -1.4995907 -1.4986400 -1.4972967 -1.4964511 -0.3167565 -0.1385595 -0.1000571 -0.0793842 0.2031285 0.2318068 0.2852742 0.4147977 0.4545721 0.4595022 0.4963987 0.4970570 0.5126357 0.5161956 0.5275099 0.5408530 0.5550905 0.5614953 0.7040305 0.7615998 0.8675493 0.8757023 0.9156440 0.9560628 1.0212917 1.0219736 1.0292269 1.1291642 1.1310223 1.2645277 1.2763863 1.2789247 1.3059357 1.3620546 1.3625826 1.3746838 1.4121933 1.4503176 1.4873358 1.4973972 1.5018646 1.5061722 1.5359990 1.6602140 1.6687425 1.6694534 1.6729221 1.6737541 1.7170468 1.9232742 1.9271430 1.9680319 1.9808469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.14859 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140981 -6.5140564 -6.5140554 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045883 -6.5045871 -6.5045624 -6.5044645 -5.7619236 -5.7619184 -3.3037097 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164740 -1.5158920 -1.5102794 -1.5100858 -1.5090800 -1.5078234 -1.5057328 -1.5048393 -1.5036284 -1.5032883 -1.5029058 -1.5020941 -1.5020793 -1.5020665 -1.5012401 -1.5011060 -1.4995895 -1.4986435 -1.4972936 -1.4964516 -0.3166630 -0.1387623 -0.1000190 -0.0794563 0.2034955 0.2316594 0.2848298 0.4151249 0.4549754 0.4595801 0.4964031 0.4970697 0.5126098 0.5161778 0.5275367 0.5408234 0.5550816 0.5615266 0.7041327 0.7617533 0.8669806 0.8756878 0.9156513 0.9561148 1.0209458 1.0219432 1.0292727 1.1285985 1.1310730 1.2640519 1.2761605 1.2785274 1.3051938 1.3625054 1.3628882 1.3749345 1.4125126 1.4502480 1.4873415 1.4981405 1.5014309 1.5060199 1.5360971 1.6611130 1.6691642 1.6700797 1.6734986 1.6747966 1.7173958 1.9230411 1.9262542 1.9680873 1.9808907 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1188.598 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.14960 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140981 -6.5140564 -6.5140554 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045883 -6.5045871 -6.5045623 -6.5044646 -5.7619235 -5.7619184 -3.3037097 -3.3037001 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164735 -1.5158929 -1.5102792 -1.5100859 -1.5090789 -1.5078246 -1.5057318 -1.5048400 -1.5036293 -1.5032904 -1.5029035 -1.5020937 -1.5020793 -1.5020663 -1.5012402 -1.5011063 -1.4995884 -1.4986470 -1.4972905 -1.4964521 -0.3165688 -0.1389666 -0.0999806 -0.0795277 0.2038599 0.2315163 0.2843857 0.4154528 0.4553702 0.4596656 0.4964076 0.4970825 0.5125838 0.5161598 0.5275637 0.5407934 0.5550728 0.5615582 0.7042358 0.7619078 0.8664107 0.8756730 0.9156584 0.9561669 1.0205986 1.0219125 1.0293190 1.1280310 1.1311240 1.2635755 1.2759205 1.2781265 1.3044663 1.3629573 1.3631937 1.3751916 1.4128340 1.4501706 1.4873491 1.4988897 1.5009978 1.5058673 1.5361998 1.6620128 1.6695879 1.6707092 1.6740753 1.6758349 1.7177502 1.9228067 1.9253652 1.9681418 1.9809347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15060 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140980 -6.5140564 -6.5140555 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045883 -6.5045871 -6.5045623 -6.5044647 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164731 -1.5158937 -1.5102790 -1.5100860 -1.5090777 -1.5078257 -1.5057308 -1.5048406 -1.5036303 -1.5032925 -1.5029012 -1.5020933 -1.5020793 -1.5020661 -1.5012404 -1.5011066 -1.4995872 -1.4986504 -1.4972874 -1.4964526 -0.3164740 -0.1391726 -0.0999420 -0.0795985 0.2042214 0.2313780 0.2839418 0.4157814 0.4557549 0.4597605 0.4964121 0.4970954 0.5125576 0.5161417 0.5275910 0.5407633 0.5550639 0.5615903 0.7043398 0.7620633 0.8658397 0.8756579 0.9156656 0.9562192 1.0202504 1.0218816 1.0293659 1.1274618 1.1311753 1.2630986 1.2756656 1.2777221 1.3037540 1.3634102 1.3634993 1.3754553 1.4131574 1.4500858 1.4873589 1.4996444 1.5005652 1.5057141 1.5363070 1.6629132 1.6700134 1.6713421 1.6746520 1.6768690 1.7181102 1.9225711 1.9244759 1.9681955 1.9809790 1.9998536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15161 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140980 -6.5140565 -6.5140555 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045883 -6.5045872 -6.5045622 -6.5044648 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164726 -1.5158946 -1.5102788 -1.5100860 -1.5090766 -1.5078268 -1.5057298 -1.5048413 -1.5036312 -1.5032946 -1.5028988 -1.5020929 -1.5020793 -1.5020660 -1.5012405 -1.5011069 -1.4995861 -1.4986539 -1.4972844 -1.4964531 -0.3163786 -0.1393801 -0.0999032 -0.0796686 0.2045798 0.2312447 0.2834982 0.4161106 0.4561273 0.4598667 0.4964166 0.4971084 0.5125313 0.5161235 0.5276185 0.5407328 0.5550552 0.5616227 0.7044447 0.7622198 0.8652675 0.8756426 0.9156726 0.9562716 1.0199010 1.0218505 1.0294133 1.1268907 1.1312268 1.2626213 1.2753951 1.2773145 1.3030576 1.3638048 1.3638636 1.3757257 1.4134830 1.4499937 1.4873707 1.5001331 1.5004044 1.5055605 1.5364188 1.6638137 1.6704407 1.6719785 1.6752289 1.6778984 1.7184758 1.9223343 1.9235864 1.9682481 1.9810235 1.9990171 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15261 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140980 -6.5140565 -6.5140555 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045883 -6.5045872 -6.5045621 -6.5044648 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565229 -3.2565214 -1.5164721 -1.5158954 -1.5102787 -1.5100861 -1.5090754 -1.5078280 -1.5057288 -1.5048420 -1.5036321 -1.5032966 -1.5028965 -1.5020924 -1.5020792 -1.5020658 -1.5012407 -1.5011072 -1.4995849 -1.4986573 -1.4972813 -1.4964536 -0.3162826 -0.1395892 -0.0998642 -0.0797381 0.2049345 0.2311167 0.2830548 0.4164405 0.4564849 0.4599869 0.4964212 0.4971215 0.5125049 0.5161051 0.5276463 0.5407020 0.5550465 0.5616555 0.7045506 0.7623772 0.8646944 0.8756270 0.9156797 0.9563241 1.0195505 1.0218192 1.0294612 1.1263180 1.1312787 1.2621434 1.2751081 1.2769036 1.3023780 1.3641102 1.3643174 1.3760029 1.4138106 1.4498946 1.4873847 1.4997016 1.5011693 1.5054065 1.5365353 1.6647143 1.6708698 1.6726188 1.6758058 1.6789229 1.7188475 1.9220962 1.9226967 1.9682996 1.9810683 1.9981800 1.9997806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3046.049 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15361 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140979 -6.5140565 -6.5140556 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045621 -6.5044649 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565228 -3.2565214 -1.5164716 -1.5158963 -1.5102785 -1.5100861 -1.5090743 -1.5078291 -1.5057278 -1.5048427 -1.5036330 -1.5032987 -1.5028941 -1.5020920 -1.5020792 -1.5020656 -1.5012408 -1.5011075 -1.4995837 -1.4986608 -1.4972782 -1.4964541 -0.3161859 -0.1397999 -0.0998249 -0.0798069 0.2052854 0.2309945 0.2826117 0.4167711 0.4568249 0.4601238 0.4964258 0.4971346 0.5124784 0.5160867 0.5276743 0.5406710 0.5550379 0.5616887 0.7046574 0.7625356 0.8641202 0.8756111 0.9156866 0.9563768 1.0191988 1.0217876 1.0295098 1.1257435 1.1313307 1.2616651 1.2748039 1.2764897 1.3017159 1.3644156 1.3647711 1.3762870 1.4141402 1.4497889 1.4874009 1.4992707 1.5019390 1.5052520 1.5366565 1.6656145 1.6713008 1.6732632 1.6763827 1.6799422 1.7192255 1.9218069 1.9218569 1.9683498 1.9811133 1.9973425 1.9990810 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.15462 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140979 -6.5140565 -6.5140556 -6.5119937 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045620 -6.5044650 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565228 -3.2565214 -1.5164711 -1.5158971 -1.5102783 -1.5100862 -1.5090731 -1.5078303 -1.5057268 -1.5048433 -1.5036339 -1.5033008 -1.5028918 -1.5020916 -1.5020792 -1.5020654 -1.5012410 -1.5011078 -1.4995826 -1.4986642 -1.4972752 -1.4964546 -0.3160886 -0.1400122 -0.0997855 -0.0798750 0.2056320 0.2308784 0.2821689 0.4171022 0.4571439 0.4602806 0.4964305 0.4971478 0.5124518 0.5160682 0.5277026 0.5406397 0.5550293 0.5617223 0.7047652 0.7626950 0.8635450 0.8755949 0.9156936 0.9564296 1.0188462 1.0217559 1.0295588 1.1251674 1.1313831 1.2611862 1.2744818 1.2760729 1.3010722 1.3647207 1.3652246 1.3765782 1.4144719 1.4496767 1.4874193 1.4988403 1.5027130 1.5050971 1.5367825 1.6665139 1.6717336 1.6739119 1.6769598 1.6809559 1.7196100 1.9209169 1.9216163 1.9683986 1.9811585 1.9965046 1.9983816 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15562 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140979 -6.5140566 -6.5140556 -6.5119938 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045620 -6.5044651 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565228 -3.2565214 -1.5164706 -1.5158980 -1.5102781 -1.5100863 -1.5090720 -1.5078314 -1.5057258 -1.5048440 -1.5036348 -1.5033029 -1.5028894 -1.5020911 -1.5020792 -1.5020652 -1.5012411 -1.5011082 -1.4995814 -1.4986676 -1.4972721 -1.4964552 -0.3159907 -0.1402260 -0.0997459 -0.0799425 0.2059739 0.2307688 0.2817264 0.4174340 0.4574391 0.4604603 0.4964352 0.4971611 0.5124250 0.5160496 0.5277312 0.5406081 0.5550208 0.5617563 0.7048739 0.7628553 0.8629689 0.8755784 0.9157004 0.9564825 1.0184924 1.0217238 1.0296085 1.1245896 1.1314357 1.2607069 1.2741411 1.2756532 1.3004475 1.3650257 1.3656774 1.3768765 1.4148056 1.4495584 1.4874399 1.4984105 1.5034912 1.5049418 1.5369133 1.6674123 1.6721682 1.6745655 1.6775368 1.6819637 1.7200013 1.9200269 1.9213745 1.9684458 1.9812039 1.9956663 1.9976829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4061.399 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15663 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140978 -6.5140566 -6.5140557 -6.5119938 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045619 -6.5044651 -5.7619235 -5.7619184 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565228 -3.2565214 -1.5164700 -1.5158989 -1.5102780 -1.5100863 -1.5090708 -1.5078326 -1.5057248 -1.5048447 -1.5036357 -1.5033050 -1.5028870 -1.5020907 -1.5020792 -1.5020651 -1.5012413 -1.5011085 -1.4995802 -1.4986711 -1.4972691 -1.4964557 -0.3158921 -0.1404413 -0.0997060 -0.0800092 0.2063107 0.2306661 0.2812843 0.4177664 0.4577080 0.4606654 0.4964399 0.4971745 0.5123981 0.5160309 0.5277600 0.5405762 0.5550123 0.5617906 0.7049835 0.7630166 0.8623918 0.8755616 0.9157072 0.9565354 1.0181377 1.0216916 1.0296587 1.1240102 1.1314886 1.2602270 1.2737811 1.2752309 1.2998424 1.3653305 1.3661292 1.3771822 1.4151413 1.4494340 1.4874628 1.4979813 1.5042732 1.5047861 1.5370490 1.6683091 1.6726045 1.6752241 1.6781138 1.6829652 1.7203998 1.9191369 1.9211314 1.9684912 1.9812496 1.9948276 1.9969848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1949.471 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.15763 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140978 -6.5140566 -6.5140557 -6.5119938 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045618 -6.5044652 -5.7619235 -5.7619185 -3.3037097 -3.3037002 -3.2772280 -3.2772265 -3.2565228 -3.2565214 -1.5164695 -1.5158997 -1.5102778 -1.5100864 -1.5090696 -1.5078338 -1.5057237 -1.5048454 -1.5036366 -1.5033071 -1.5028847 -1.5020903 -1.5020792 -1.5020649 -1.5012414 -1.5011088 -1.4995790 -1.4986745 -1.4972660 -1.4964562 -0.3157930 -0.1406582 -0.0996660 -0.0800753 0.2066419 0.2305707 0.2808424 0.4180993 0.4579490 0.4608972 0.4964446 0.4971879 0.5123711 0.5160120 0.5277891 0.5405441 0.5550040 0.5618254 0.7050941 0.7631789 0.8618139 0.8755445 0.9157140 0.9565885 1.0177819 1.0216592 1.0297095 1.1234292 1.1315418 1.2597467 1.2734013 1.2748060 1.2992576 1.3656350 1.3665798 1.3774954 1.4154790 1.4493040 1.4874880 1.4975527 1.5046299 1.5050588 1.5371897 1.6692039 1.6730426 1.6758884 1.6786909 1.6839602 1.7208057 1.9182468 1.9208871 1.9685347 1.9812954 1.9939886 1.9962878 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.15863 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140977 -6.5140566 -6.5140557 -6.5119938 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045618 -6.5044653 -5.7619235 -5.7619185 -3.3037096 -3.3037002 -3.2772281 -3.2772265 -3.2565228 -3.2565215 -1.5164690 -1.5159006 -1.5102776 -1.5100864 -1.5090684 -1.5078349 -1.5057227 -1.5048461 -1.5036375 -1.5033092 -1.5028823 -1.5020898 -1.5020791 -1.5020647 -1.5012416 -1.5011091 -1.4995778 -1.4986779 -1.4972630 -1.4964567 -0.3156931 -0.1408766 -0.0996257 -0.0801407 0.2069671 0.2304832 0.2804009 0.4184328 0.4581621 0.4611558 0.4964495 0.4972015 0.5123440 0.5159931 0.5278185 0.5405116 0.5549957 0.5618606 0.7052057 0.7633421 0.8612352 0.8755272 0.9157206 0.9566417 1.0174251 1.0216265 1.0297608 1.1228466 1.1315952 1.2592659 1.2730012 1.2743786 1.2986937 1.3659392 1.3670289 1.3778163 1.4158187 1.4491685 1.4875156 1.4971247 1.5044734 1.5058476 1.5373356 1.6700960 1.6734825 1.6765588 1.6792679 1.6849481 1.7212195 1.9173567 1.9206416 1.9685761 1.9813415 1.9931494 1.9955920 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 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 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1874.492 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.15964 0.00000 0.00000 MATRIX SIZE 715 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140977 -6.5140567 -6.5140558 -6.5119938 -6.5119887 -6.5116842 -6.5116733 -6.5045882 -6.5045872 -6.5045617 -6.5044654 -5.7619235 -5.7619185 -3.3037096 -3.3037002 -3.2772281 -3.2772265 -3.2565228 -3.2565215 -1.5164685 -1.5159015 -1.5102774 -1.5100865 -1.5090672 -1.5078361 -1.5057216 -1.5048468 -1.5036384 -1.5033113 -1.5028799 -1.5020894 -1.5020791 -1.5020645 -1.5012417 -1.5011094 -1.4995767 -1.4986813 -1.4972599 -1.4964572 -0.3155927 -0.1410966 -0.0995852 -0.0802054 0.2072859 0.2304040 0.2799597 0.4187669 0.4583490 0.4614397 0.4964543 0.4972151 0.5123167 0.5159741 0.5278481 0.5404789 0.5549874 0.5618962 0.7053182 0.7635063 0.8606557 0.8755095 0.9157272 0.9566949 1.0170673 1.0215936 1.0298128 1.1222624 1.1316489 1.2587845 1.2725804 1.2739490 1.2981510 1.3662430 1.3674759 1.3781450 1.4161604 1.4490277 1.4875455 1.4966973 1.5043164 1.5066394 1.5374867 1.6709850 1.6739242 1.6772357 1.6798449 1.6859286 1.7216413 1.9164667 1.9203949 1.9686150 1.9813879 1.9923100 1.9948978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16064 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140977 -6.5140572 -6.5140563 -6.5119961 -6.5119951 -6.5116892 -6.5116741 -6.5045902 -6.5045884 -6.5045663 -6.5044669 -5.7619236 -5.7619185 -3.3037098 -3.3037003 -3.2772282 -3.2772281 -3.2565229 -3.2565217 -1.5164923 -1.5159041 -1.5103169 -1.5100966 -1.5090734 -1.5078746 -1.5057322 -1.5048712 -1.5036563 -1.5033140 -1.5029850 -1.5021050 -1.5020969 -1.5020770 -1.5012443 -1.5011160 -1.4996177 -1.4987343 -1.4973148 -1.4964606 -0.3154917 -0.1413180 -0.0995446 -0.0802702 0.2075969 0.2303335 0.2795177 0.4191013 0.4585032 0.4617459 0.4964482 0.4972288 0.5122894 0.5159504 0.5278777 0.5404458 0.5549792 0.5619257 0.7054310 0.7636693 0.8600727 0.8754915 0.9157318 0.9567481 1.0167076 1.0215583 1.0298590 1.1216767 1.1316993 1.2582997 1.2721282 1.2735164 1.2976294 1.3665460 1.3679196 1.3784811 1.4165004 1.4488815 1.4875709 1.4962697 1.5041588 1.5073954 1.5376178 1.6718686 1.6743674 1.6779126 1.6803682 1.6868745 1.7220463 1.9155766 1.9201358 1.9686473 1.9813842 1.9914694 1.9940609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16165 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140977 -6.5140573 -6.5140564 -6.5119961 -6.5119951 -6.5116892 -6.5116741 -6.5045902 -6.5045884 -6.5045663 -6.5044670 -5.7619236 -5.7619185 -3.3037098 -3.3037003 -3.2772282 -3.2772281 -3.2565229 -3.2565217 -1.5164918 -1.5159050 -1.5103169 -1.5100967 -1.5090722 -1.5078760 -1.5057312 -1.5048719 -1.5036574 -1.5033161 -1.5029828 -1.5021051 -1.5020964 -1.5020768 -1.5012445 -1.5011164 -1.4996166 -1.4987377 -1.4973118 -1.4964611 -0.3153900 -0.1415410 -0.0995037 -0.0803335 0.2079011 0.2302725 0.2790772 0.4194363 0.4586454 0.4620721 0.4964530 0.4972425 0.5122619 0.5159311 0.5279078 0.5404125 0.5549711 0.5619621 0.7055455 0.7638355 0.8594917 0.8754732 0.9157382 0.9568014 1.0163480 1.0215249 1.0299120 1.1210895 1.1317535 1.2578173 1.2716651 1.2730826 1.2971301 1.3668491 1.3683619 1.3788259 1.4168460 1.4487308 1.4876057 1.4958435 1.5040011 1.5081925 1.5377792 1.6727490 1.6748125 1.6786049 1.6809446 1.6878385 1.7224861 1.9146868 1.9198867 1.9686809 1.9814308 1.9906297 1.9933705 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 613.891 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16265 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140976 -6.5140573 -6.5140564 -6.5119961 -6.5119951 -6.5116891 -6.5116741 -6.5045901 -6.5045884 -6.5045662 -6.5044670 -5.7619236 -5.7619185 -3.3037098 -3.3037003 -3.2772282 -3.2772281 -3.2565229 -3.2565217 -1.5164912 -1.5159059 -1.5103169 -1.5100967 -1.5090710 -1.5078774 -1.5057302 -1.5048726 -1.5036584 -1.5033182 -1.5029807 -1.5021051 -1.5020960 -1.5020765 -1.5012446 -1.5011167 -1.4996156 -1.4987410 -1.4973089 -1.4964617 -0.3152877 -0.1417655 -0.0994626 -0.0803961 0.2081973 0.2302213 0.2786371 0.4197719 0.4587702 0.4624145 0.4964579 0.4972564 0.5122343 0.5159118 0.5279382 0.5403789 0.5549631 0.5619990 0.7056609 0.7640025 0.8589100 0.8754546 0.9157445 0.9568549 1.0159874 1.0214913 1.0299657 1.1205008 1.1318080 1.2573344 1.2711806 1.2726467 1.2966527 1.3671517 1.3688013 1.3791790 1.4171936 1.4485756 1.4876429 1.4954180 1.5038430 1.5089918 1.5379462 1.6736241 1.6752593 1.6793058 1.6815210 1.6887937 1.7229351 1.9137970 1.9196364 1.9687112 1.9814776 1.9897900 1.9926827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16365 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141126 -6.5140976 -6.5140573 -6.5140564 -6.5119962 -6.5119952 -6.5116891 -6.5116741 -6.5045901 -6.5045884 -6.5045662 -6.5044671 -5.7619236 -5.7619185 -3.3037098 -3.3037003 -3.2772282 -3.2772281 -3.2565229 -3.2565217 -1.5164907 -1.5159068 -1.5103168 -1.5100968 -1.5090698 -1.5078787 -1.5057292 -1.5048734 -1.5036595 -1.5033203 -1.5029785 -1.5021052 -1.5020956 -1.5020763 -1.5012448 -1.5011171 -1.4996145 -1.4987443 -1.4973059 -1.4964623 -0.3151848 -0.1419915 -0.0994213 -0.0804580 0.2084850 0.2301804 0.2781974 0.4201079 0.4588807 0.4627700 0.4964629 0.4972703 0.5122066 0.5158923 0.5279688 0.5403450 0.5549552 0.5620363 0.7057773 0.7641706 0.8583276 0.8754356 0.9157508 0.9569083 1.0156260 1.0214575 1.0300200 1.1199107 1.1318627 1.2568510 1.2706747 1.2722090 1.2961973 1.3674539 1.3692375 1.3795405 1.4175431 1.4484158 1.4876827 1.4949931 1.5036845 1.5097927 1.5381189 1.6744931 1.6757078 1.6800160 1.6820973 1.6897399 1.7233937 1.9129075 1.9193848 1.9687378 1.9815246 1.9889502 1.9919978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16466 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140975 -6.5140574 -6.5140565 -6.5119962 -6.5119952 -6.5116891 -6.5116741 -6.5045901 -6.5045884 -6.5045662 -6.5044672 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772282 -3.2772281 -3.2565229 -3.2565217 -1.5164901 -1.5159077 -1.5103168 -1.5100968 -1.5090686 -1.5078802 -1.5057282 -1.5048741 -1.5036605 -1.5033224 -1.5029764 -1.5021053 -1.5020952 -1.5020761 -1.5012449 -1.5011174 -1.4996135 -1.4987476 -1.4973030 -1.4964628 -0.3150812 -0.1422190 -0.0993798 -0.0805191 0.2087635 0.2301506 0.2777581 0.4204444 0.4589796 0.4631359 0.4964679 0.4972844 0.5121788 0.5158727 0.5279998 0.5403109 0.5549473 0.5620740 0.7058947 0.7643395 0.8577447 0.8754164 0.9157569 0.9569618 1.0152637 1.0214235 1.0300748 1.1193192 1.1319177 1.2563671 1.2701475 1.2717696 1.2957639 1.3677556 1.3696703 1.3799106 1.4178945 1.4482519 1.4877249 1.4945688 1.5035256 1.5105952 1.5382976 1.6753552 1.6761581 1.6807364 1.6826734 1.6906765 1.7238625 1.9120181 1.9191321 1.9687604 1.9815718 1.9881105 1.9913164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16566 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140975 -6.5140574 -6.5140565 -6.5119962 -6.5119952 -6.5116891 -6.5116741 -6.5045900 -6.5045884 -6.5045661 -6.5044673 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565217 -1.5164895 -1.5159086 -1.5103168 -1.5100969 -1.5090674 -1.5078816 -1.5057272 -1.5048749 -1.5036616 -1.5033245 -1.5029742 -1.5021053 -1.5020947 -1.5020759 -1.5012451 -1.5011177 -1.4996125 -1.4987509 -1.4973001 -1.4964634 -0.3149770 -0.1424480 -0.0993382 -0.0805796 0.2090323 0.2301322 0.2773191 0.4207814 0.4590689 0.4635101 0.4964729 0.4972985 0.5121509 0.5158531 0.5280310 0.5402764 0.5549395 0.5621122 0.7060130 0.7645095 0.8571611 0.8753968 0.9157630 0.9570153 1.0149005 1.0213892 1.0301303 1.1187262 1.1319729 1.2558826 1.2695994 1.2713286 1.2953521 1.3680567 1.3700993 1.3802894 1.4182478 1.4480839 1.4877698 1.4941452 1.5033663 1.5113987 1.5384824 1.6762096 1.6766100 1.6814677 1.6832494 1.6916031 1.7243416 1.9111290 1.9188781 1.9687783 1.9816192 1.9872708 1.9906389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140975 -6.5140574 -6.5140565 -6.5119963 -6.5119952 -6.5116891 -6.5116741 -6.5045900 -6.5045884 -6.5045661 -6.5044674 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164890 -1.5159095 -1.5103168 -1.5100969 -1.5090661 -1.5078830 -1.5057261 -1.5048756 -1.5036626 -1.5033266 -1.5029721 -1.5021054 -1.5020943 -1.5020756 -1.5012452 -1.5011181 -1.4996114 -1.4987542 -1.4972971 -1.4964640 -0.3148722 -0.1426785 -0.0992963 -0.0806393 0.2092909 0.2301258 0.2768806 0.4211188 0.4591505 0.4638907 0.4964780 0.4973126 0.5121229 0.5158333 0.5280624 0.5402416 0.5549318 0.5621508 0.7061324 0.7646804 0.8565771 0.8753769 0.9157690 0.9570689 1.0145365 1.0213547 1.0301864 1.1181319 1.1320283 1.2553976 1.2690305 1.2708861 1.2949617 1.3683573 1.3705244 1.3806768 1.4186031 1.4479121 1.4878173 1.4937222 1.5032068 1.5122030 1.5386736 1.6770553 1.6770636 1.6822107 1.6838252 1.6925191 1.7248316 1.9102401 1.9186229 1.9687912 1.9816669 1.9864313 1.9899659 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.16767 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140974 -6.5140575 -6.5140566 -6.5119963 -6.5119952 -6.5116891 -6.5116741 -6.5045900 -6.5045884 -6.5045660 -6.5044674 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164884 -1.5159104 -1.5103167 -1.5100970 -1.5090649 -1.5078844 -1.5057251 -1.5048764 -1.5036637 -1.5033287 -1.5029699 -1.5021054 -1.5020939 -1.5020754 -1.5012453 -1.5011184 -1.4996104 -1.4987575 -1.4972942 -1.4964645 -0.3147667 -0.1429104 -0.0992542 -0.0806983 0.2095388 0.2301320 0.2764425 0.4214566 0.4592258 0.4642763 0.4964831 0.4973269 0.5120947 0.5158135 0.5280941 0.5402066 0.5549242 0.5621898 0.7062528 0.7648522 0.8559925 0.8753567 0.9157748 0.9571224 1.0141717 1.0213200 1.0302431 1.1175362 1.1320840 1.2549120 1.2684414 1.2704422 1.2945922 1.3686572 1.3709453 1.3810731 1.4189603 1.4477367 1.4878674 1.4932999 1.5030468 1.5130076 1.5388714 1.6775189 1.6778918 1.6829660 1.6844009 1.6934243 1.7253330 1.9093515 1.9183665 1.9687984 1.9817147 1.9855919 1.9892981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16867 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140974 -6.5140575 -6.5140566 -6.5119963 -6.5119952 -6.5116891 -6.5116741 -6.5045899 -6.5045884 -6.5045660 -6.5044675 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164878 -1.5159113 -1.5103167 -1.5100970 -1.5090636 -1.5078858 -1.5057241 -1.5048771 -1.5036647 -1.5033308 -1.5029677 -1.5021055 -1.5020934 -1.5020752 -1.5012455 -1.5011188 -1.4996093 -1.4987608 -1.4972913 -1.4964651 -0.3146607 -0.1431438 -0.0992120 -0.0807566 0.2097754 0.2301514 0.2760047 0.4217948 0.4592960 0.4646657 0.4964882 0.4973412 0.5120665 0.5157935 0.5281261 0.5401712 0.5549167 0.5622293 0.7063741 0.7650250 0.8554075 0.8753361 0.9157806 0.9571759 1.0138061 1.0212850 1.0303004 1.1169392 1.1321400 1.2544258 1.2678325 1.2699970 1.2942433 1.3689565 1.3713618 1.3814782 1.4193193 1.4475577 1.4879202 1.4928782 1.5028865 1.5138122 1.5390760 1.6779758 1.6787184 1.6837343 1.6849764 1.6943180 1.7258460 1.9084632 1.9181089 1.9687993 1.9817627 1.9847528 1.9886361 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16968 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140973 -6.5140575 -6.5140567 -6.5119963 -6.5119952 -6.5116891 -6.5116741 -6.5045899 -6.5045884 -6.5045660 -6.5044676 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164872 -1.5159122 -1.5103166 -1.5100971 -1.5090624 -1.5078872 -1.5057230 -1.5048779 -1.5036658 -1.5033329 -1.5029656 -1.5021055 -1.5020930 -1.5020750 -1.5012456 -1.5011191 -1.4996082 -1.4987641 -1.4972883 -1.4964657 -0.3145540 -0.1433787 -0.0991695 -0.0808142 0.2100001 0.2301843 0.2755675 0.4221333 0.4593619 0.4650579 0.4964934 0.4973557 0.5120381 0.5157735 0.5281584 0.5401356 0.5549092 0.5622692 0.7064965 0.7651987 0.8548221 0.8753152 0.9157862 0.9572294 1.0134397 1.0212498 1.0303583 1.1163409 1.1321962 1.2539390 1.2672044 1.2695506 1.2939144 1.3692551 1.3717737 1.3818922 1.4196803 1.4473755 1.4879757 1.4924572 1.5027259 1.5146164 1.5392878 1.6784344 1.6795344 1.6845160 1.6855516 1.6951998 1.7263711 1.9075752 1.9178501 1.9687931 1.9818109 1.9839139 1.9879807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.17068 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140973 -6.5140576 -6.5140567 -6.5119964 -6.5119952 -6.5116891 -6.5116741 -6.5045899 -6.5045884 -6.5045659 -6.5044677 -5.7619236 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164866 -1.5159131 -1.5103166 -1.5100971 -1.5090611 -1.5078887 -1.5057220 -1.5048786 -1.5036668 -1.5033350 -1.5029634 -1.5021056 -1.5020925 -1.5020747 -1.5012458 -1.5011194 -1.4996072 -1.4987674 -1.4972854 -1.4964663 -0.3144467 -0.1436150 -0.0991268 -0.0808710 0.2102126 0.2302313 0.2751306 0.4224723 0.4594243 0.4654523 0.4964986 0.4973702 0.5120096 0.5157533 0.5281909 0.5400997 0.5549019 0.5623095 0.7066198 0.7653734 0.8542362 0.8752940 0.9157918 0.9572829 1.0130726 1.0212144 1.0304168 1.1157414 1.1322526 1.2534516 1.2665579 1.2691031 1.2936047 1.3695530 1.3721809 1.3823151 1.4200431 1.4471902 1.4880339 1.4920369 1.5025649 1.5154197 1.5395070 1.6788946 1.6803396 1.6853116 1.6861266 1.6960694 1.7269087 1.9066875 1.9175901 1.9687790 1.9818593 1.9830754 1.9873327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.17169 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141122 -6.5140973 -6.5140576 -6.5140567 -6.5119964 -6.5119952 -6.5116891 -6.5116741 -6.5045899 -6.5045885 -6.5045659 -6.5044678 -5.7619235 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164860 -1.5159141 -1.5103166 -1.5100971 -1.5090598 -1.5078901 -1.5057209 -1.5048794 -1.5036678 -1.5033371 -1.5029612 -1.5021056 -1.5020921 -1.5020745 -1.5012459 -1.5011198 -1.4996061 -1.4987706 -1.4972825 -1.4964668 -0.3143387 -0.1438527 -0.0990840 -0.0809271 0.2104124 0.2302929 0.2746942 0.4228116 0.4594837 0.4658482 0.4965038 0.4973847 0.5119811 0.5157331 0.5282236 0.5400634 0.5548946 0.5623503 0.7067442 0.7655490 0.8536501 0.8752724 0.9157972 0.9573364 1.0127048 1.0211788 1.0304760 1.1151406 1.1323093 1.2529636 1.2658934 1.2686546 1.2933137 1.3698502 1.3725833 1.3827467 1.4204078 1.4470019 1.4880949 1.4916172 1.5024036 1.5162216 1.5397340 1.6793564 1.6811337 1.6861210 1.6867014 1.6969261 1.7274592 1.9058003 1.9173288 1.9687561 1.9819079 1.9822372 1.9866933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.17269 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140972 -6.5140576 -6.5140568 -6.5119964 -6.5119952 -6.5116891 -6.5116741 -6.5045898 -6.5045885 -6.5045658 -6.5044679 -5.7619235 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164854 -1.5159150 -1.5103165 -1.5100972 -1.5090586 -1.5078916 -1.5057198 -1.5048802 -1.5036689 -1.5033392 -1.5029590 -1.5021056 -1.5020916 -1.5020743 -1.5012461 -1.5011201 -1.4996050 -1.4987739 -1.4972796 -1.4964674 -0.3142301 -0.1440919 -0.0990410 -0.0809825 0.2105991 0.2303693 0.2742583 0.4231512 0.4595407 0.4662451 0.4965091 0.4973994 0.5119524 0.5157127 0.5282567 0.5400269 0.5548874 0.5623916 0.7068696 0.7657256 0.8530636 0.8752504 0.9158025 0.9573897 1.0123363 1.0211429 1.0305358 1.1145385 1.1323662 1.2524750 1.2652119 1.2682053 1.2930406 1.3701465 1.3729807 1.3831871 1.4207743 1.4468108 1.4881587 1.4911982 1.5022420 1.5170217 1.5399692 1.6798199 1.6819168 1.6869444 1.6872760 1.6977697 1.7280230 1.9049135 1.9170663 1.9687234 1.9813995 1.9819567 1.9860633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.17369 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140972 -6.5140577 -6.5140568 -6.5119965 -6.5119953 -6.5116890 -6.5116741 -6.5045898 -6.5045885 -6.5045658 -6.5044680 -5.7619235 -5.7619185 -3.3037097 -3.3037003 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164848 -1.5159159 -1.5103165 -1.5100972 -1.5090573 -1.5078930 -1.5057188 -1.5048809 -1.5036699 -1.5033413 -1.5029568 -1.5021057 -1.5020912 -1.5020741 -1.5012462 -1.5011205 -1.4996040 -1.4987771 -1.4972766 -1.4964680 -0.3141210 -0.1443324 -0.0989977 -0.0810372 0.2107724 0.2304611 0.2738228 0.4234912 0.4595956 0.4666426 0.4965145 0.4974141 0.5119236 0.5156922 0.5282900 0.5399901 0.5548804 0.5624333 0.7069960 0.7659031 0.8524768 0.8752281 0.9158076 0.9574431 1.0119671 1.0211068 1.0305962 1.1139353 1.1324234 1.2519858 1.2645141 1.2677552 1.2927847 1.3704420 1.3733732 1.3836361 1.4211427 1.4466172 1.4882253 1.4907799 1.5020800 1.5178195 1.5402130 1.6802849 1.6826890 1.6877814 1.6878502 1.6985996 1.7286004 1.9040271 1.9168026 1.9686796 1.9805622 1.9820057 1.9854440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.17470 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5140971 -6.5140577 -6.5140569 -6.5119965 -6.5119953 -6.5116890 -6.5116741 -6.5045898 -6.5045885 -6.5045657 -6.5044680 -5.7619235 -5.7619185 -3.3037097 -3.3037004 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164842 -1.5159168 -1.5103165 -1.5100973 -1.5090560 -1.5078945 -1.5057177 -1.5048817 -1.5036709 -1.5033434 -1.5029546 -1.5021057 -1.5020907 -1.5020739 -1.5012463 -1.5011208 -1.4996029 -1.4987804 -1.4972737 -1.4964686 -0.3140111 -0.1445744 -0.0989543 -0.0810911 0.2109319 0.2305683 0.2733878 0.4238315 0.4596487 0.4670403 0.4965198 0.4974289 0.5118948 0.5156717 0.5283236 0.5399530 0.5548734 0.5624754 0.7071235 0.7660816 0.8518898 0.8752055 0.9158127 0.9574963 1.0115972 1.0210705 1.0306573 1.1133308 1.1324808 1.2514959 1.2638007 1.2673043 1.2925453 1.3707367 1.3737607 1.3840936 1.4215130 1.4464212 1.4882948 1.4903623 1.5019177 1.5186144 1.5404658 1.6807516 1.6834508 1.6884241 1.6886316 1.6994155 1.7291917 1.9031411 1.9165377 1.9686236 1.9797255 1.9820549 1.9848367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.17570 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140971 -6.5140577 -6.5140569 -6.5119965 -6.5119953 -6.5116890 -6.5116741 -6.5045897 -6.5045885 -6.5045657 -6.5044681 -5.7619235 -5.7619185 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565229 -3.2565218 -1.5164836 -1.5159178 -1.5103164 -1.5100973 -1.5090547 -1.5078959 -1.5057166 -1.5048825 -1.5036719 -1.5033455 -1.5029524 -1.5021058 -1.5020903 -1.5020736 -1.5012465 -1.5011212 -1.4996018 -1.4987836 -1.4972708 -1.4964692 -0.3139007 -0.1448178 -0.0989107 -0.0811443 0.2110775 0.2306913 0.2729532 0.4241720 0.4597004 0.4674380 0.4965252 0.4974438 0.5118658 0.5156511 0.5283574 0.5399156 0.5548665 0.5625181 0.7072520 0.7662610 0.8513027 0.8751825 0.9158175 0.9575495 1.0112267 1.0210339 1.0307190 1.1127253 1.1325384 1.2510054 1.2630725 1.2668529 1.2923215 1.3710304 1.3741432 1.3845593 1.4218850 1.4462229 1.4883672 1.4899454 1.5017552 1.5194059 1.5407281 1.6812199 1.6842025 1.6889978 1.6894945 1.7002172 1.7297974 1.9022557 1.9162715 1.9685539 1.9788894 1.9821043 1.9842428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.17671 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140971 -6.5140577 -6.5140569 -6.5119966 -6.5119953 -6.5116890 -6.5116741 -6.5045897 -6.5045885 -6.5045656 -6.5044682 -5.7619235 -5.7619185 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164830 -1.5159187 -1.5103164 -1.5100973 -1.5090534 -1.5078974 -1.5057155 -1.5048833 -1.5036729 -1.5033476 -1.5029502 -1.5021058 -1.5020898 -1.5020734 -1.5012466 -1.5011215 -1.4996007 -1.4987868 -1.4972679 -1.4964698 -0.3137896 -0.1450626 -0.0988669 -0.0811968 0.2112090 0.2308302 0.2725191 0.4245129 0.4597506 0.4678355 0.4965307 0.4974588 0.5118367 0.5156303 0.5283915 0.5398779 0.5548597 0.5625611 0.7073815 0.7664414 0.8507153 0.8751592 0.9158223 0.9576025 1.0108557 1.0209971 1.0307813 1.1121186 1.1325962 1.2505142 1.2623303 1.2664009 1.2921126 1.3713232 1.3745208 1.3850332 1.4222590 1.4460225 1.4884426 1.4895292 1.5015923 1.5201932 1.5410005 1.6816897 1.6849448 1.6895711 1.6903694 1.7010041 1.7304175 1.9013708 1.9160041 1.9684690 1.9780540 1.9821538 1.9836639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3097.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4129.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.17771 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140970 -6.5140578 -6.5140570 -6.5119966 -6.5119953 -6.5116890 -6.5116740 -6.5045897 -6.5045885 -6.5045656 -6.5044683 -5.7619235 -5.7619185 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164823 -1.5159196 -1.5103163 -1.5100974 -1.5090521 -1.5078989 -1.5057144 -1.5048841 -1.5036739 -1.5033497 -1.5029480 -1.5021058 -1.5020893 -1.5020732 -1.5012467 -1.5011219 -1.4995997 -1.4987901 -1.4972650 -1.4964704 -0.3136779 -0.1453088 -0.0988229 -0.0812485 0.2113263 0.2309851 0.2720856 0.4248540 0.4597998 0.4682325 0.4965362 0.4974738 0.5118075 0.5156095 0.5284258 0.5398399 0.5548530 0.5626047 0.7075120 0.7666226 0.8501278 0.8751354 0.9158269 0.9576554 1.0104840 1.0209601 1.0308443 1.1115108 1.1326543 1.2500223 1.2615749 1.2659486 1.2919179 1.3716151 1.3748935 1.3855150 1.4226347 1.4458203 1.4885209 1.4891137 1.5014291 1.5209758 1.5412835 1.6821611 1.6856784 1.6901440 1.6912557 1.7017761 1.7310524 1.9004864 1.9157355 1.9683674 1.9772193 1.9822035 1.9831017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1906.128 Mflops Seclr4(Backtransform (CPU)) : 0.020 613.891 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.17871 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141118 -6.5140970 -6.5140578 -6.5140570 -6.5119966 -6.5119953 -6.5116890 -6.5116740 -6.5045896 -6.5045885 -6.5045655 -6.5044684 -5.7619235 -5.7619186 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164817 -1.5159205 -1.5103163 -1.5100974 -1.5090508 -1.5079003 -1.5057133 -1.5048849 -1.5036749 -1.5033518 -1.5029458 -1.5021059 -1.5020889 -1.5020730 -1.5012469 -1.5011222 -1.4995986 -1.4987933 -1.4972621 -1.4964709 -0.3135656 -0.1455563 -0.0987788 -0.0812996 0.2114294 0.2311561 0.2716525 0.4251954 0.4598480 0.4686289 0.4965417 0.4974890 0.5117782 0.5155885 0.5284605 0.5398017 0.5548464 0.5626487 0.7076436 0.7668049 0.8495402 0.8751114 0.9158313 0.9577082 1.0101118 1.0209228 1.0309079 1.1109019 1.1327126 1.2495297 1.2608070 1.2654958 1.2917367 1.3719060 1.3752613 1.3860045 1.4230122 1.4456163 1.4886022 1.4886989 1.5012657 1.5217529 1.5415777 1.6826341 1.6864040 1.6907166 1.6921525 1.7025329 1.7317022 1.8996026 1.9154656 1.9682472 1.9763854 1.9822534 1.9825578 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 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 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3716.950 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2477.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.17972 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140969 -6.5140578 -6.5140570 -6.5119966 -6.5119953 -6.5116890 -6.5116740 -6.5045896 -6.5045885 -6.5045655 -6.5044685 -5.7619235 -5.7619186 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164811 -1.5159215 -1.5103162 -1.5100974 -1.5090495 -1.5079018 -1.5057122 -1.5048857 -1.5036759 -1.5033540 -1.5029436 -1.5021059 -1.5020884 -1.5020728 -1.5012470 -1.5011225 -1.4995975 -1.4987965 -1.4972592 -1.4964715 -0.3134527 -0.1458052 -0.0987344 -0.0813499 0.2115184 0.2313429 0.2712199 0.4255370 0.4598953 0.4690244 0.4965473 0.4975042 0.5117488 0.5155675 0.5284953 0.5397631 0.5548399 0.5626932 0.7077762 0.7669880 0.8489526 0.8750869 0.9158356 0.9577609 1.0097391 1.0208853 1.0309722 1.1102920 1.1327711 1.2490365 1.2600274 1.2650428 1.2915682 1.3721958 1.3756244 1.3865014 1.4233916 1.4454107 1.4882849 1.4886865 1.5011019 1.5225238 1.5418837 1.6831086 1.6871223 1.6912888 1.6930591 1.7032742 1.7323671 1.8987195 1.9151944 1.9681067 1.9755523 1.9820342 1.9823035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18072 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140969 -6.5140579 -6.5140571 -6.5119967 -6.5119953 -6.5116890 -6.5116740 -6.5045896 -6.5045885 -6.5045654 -6.5044686 -5.7619235 -5.7619186 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164804 -1.5159224 -1.5103162 -1.5100974 -1.5090482 -1.5079033 -1.5057111 -1.5048865 -1.5036769 -1.5033561 -1.5029413 -1.5021059 -1.5020879 -1.5020726 -1.5012471 -1.5011229 -1.4995964 -1.4987997 -1.4972563 -1.4964721 -0.3133391 -0.1460555 -0.0986899 -0.0813995 0.2115933 0.2315456 0.2707879 0.4258788 0.4599419 0.4694190 0.4965529 0.4975195 0.5117194 0.5155464 0.5285305 0.5397242 0.5548335 0.5627381 0.7079099 0.7671721 0.8483650 0.8750621 0.9158398 0.9578134 1.0093658 1.0208476 1.0310372 1.1096810 1.1328298 1.2485425 1.2592367 1.2645897 1.2914117 1.3724846 1.3759829 1.3870054 1.4237727 1.4452038 1.4878715 1.4887738 1.5009379 1.5232878 1.5422023 1.6835847 1.6878340 1.6918606 1.6939747 1.7040000 1.7330473 1.8978369 1.9149220 1.9679440 1.9747201 1.9815327 1.9823537 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18173 0.00000 0.00000 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140969 -6.5140579 -6.5140571 -6.5119967 -6.5119953 -6.5116890 -6.5116740 -6.5045895 -6.5045885 -6.5045654 -6.5044687 -5.7619235 -5.7619186 -3.3037096 -3.3037004 -3.2772283 -3.2772281 -3.2565228 -3.2565218 -1.5164798 -1.5159234 -1.5103161 -1.5100975 -1.5090468 -1.5079048 -1.5057099 -1.5048873 -1.5036779 -1.5033582 -1.5029391 -1.5021059 -1.5020875 -1.5020724 -1.5012472 -1.5011232 -1.4995953 -1.4988029 -1.4972535 -1.4964727 -0.3132249 -0.1463071 -0.0986452 -0.0814483 0.2116545 0.2317639 0.2703563 0.4262209 0.4599878 0.4698126 0.4965585 0.4975348 0.5116898 0.5155251 0.5285659 0.5396850 0.5548272 0.5627836 0.7080447 0.7673571 0.8477774 0.8750369 0.9158437 0.9578657 1.0089921 1.0208096 1.0311028 1.1090691 1.1328888 1.2480478 1.2584356 1.2641364 1.2912666 1.3727723 1.3763369 1.3875162 1.4241557 1.4449956 1.4874589 1.4888643 1.5007736 1.5240440 1.5425342 1.6840622 1.6885399 1.6924320 1.6948986 1.7047102 1.7337426 1.8969551 1.9146483 1.9677573 1.9738890 1.9810552 1.9824041 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) : 0.1 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 15 718 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18273 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141116 -6.5140968 -6.5140579 -6.5140572 -6.5119967 -6.5119897 -6.5116889 -6.5116711 -6.5045895 -6.5045868 -6.5045653 -6.5044661 -5.7619234 -5.7619186 -3.3037096 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164791 -1.5159067 -1.5103161 -1.5100580 -1.5090455 -1.5079063 -1.5057088 -1.5048881 -1.5036789 -1.5033311 -1.5029369 -1.5021059 -1.5020870 -1.5019694 -1.5012474 -1.5011236 -1.4995803 -1.4988060 -1.4972506 -1.4964733 -0.3131098 -0.1465600 -0.0985997 -0.0814964 0.2117021 0.2319975 0.2699255 0.4265631 0.4600432 0.4702073 0.4965642 0.4975503 0.5116601 0.5155038 0.5286025 0.5396456 0.5548210 0.5628394 0.7081805 0.7675431 0.8471903 0.8750113 0.9158481 0.9579178 1.0086179 1.0207715 1.0311691 1.1084604 1.1329480 1.2475729 1.2576249 1.2636842 1.2911322 1.3730588 1.3766979 1.3880370 1.4245404 1.4448017 1.4870470 1.4889578 1.5006091 1.5247957 1.5428853 1.6845414 1.6892454 1.6930029 1.6958815 1.7054046 1.7344532 1.8960741 1.9143733 1.9675450 1.9730588 1.9806034 1.9824547 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18373 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140968 -6.5140580 -6.5140572 -6.5119968 -6.5119897 -6.5116889 -6.5116712 -6.5045895 -6.5045868 -6.5045653 -6.5044662 -5.7619234 -5.7619186 -3.3037096 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164785 -1.5159078 -1.5103160 -1.5100580 -1.5090441 -1.5079078 -1.5057077 -1.5048889 -1.5036799 -1.5033331 -1.5029346 -1.5021060 -1.5020865 -1.5019694 -1.5012475 -1.5011239 -1.4995794 -1.4988092 -1.4972477 -1.4964739 -0.3129944 -0.1468143 -0.0985547 -0.0815438 0.2117364 0.2322463 0.2694950 0.4269055 0.4600880 0.4705986 0.4965700 0.4975658 0.5116304 0.5154824 0.5286384 0.5396058 0.5548149 0.5628857 0.7083173 0.7677300 0.8466028 0.8749853 0.9158517 0.9579697 1.0082433 1.0207330 1.0312361 1.1078465 1.1330073 1.2470767 1.2568050 1.2632309 1.2910081 1.3733442 1.3770435 1.3885603 1.4249269 1.4445916 1.4866358 1.4890546 1.5004442 1.5255335 1.5432463 1.6850220 1.6899408 1.6935733 1.6968206 1.7060832 1.7351790 1.8951936 1.9140970 1.9673055 1.9722298 1.9801788 1.9825054 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 95 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18474 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140967 -6.5140580 -6.5140572 -6.5119968 -6.5119897 -6.5116889 -6.5116712 -6.5045895 -6.5045868 -6.5045652 -6.5044663 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164778 -1.5159088 -1.5103160 -1.5100581 -1.5090428 -1.5079093 -1.5057065 -1.5048897 -1.5036809 -1.5033351 -1.5029324 -1.5021060 -1.5020861 -1.5019695 -1.5012476 -1.5011243 -1.4995785 -1.4988124 -1.4972448 -1.4964745 -0.3128783 -0.1470698 -0.0985094 -0.0815905 0.2117578 0.2325097 0.2690650 0.4272481 0.4601323 0.4709885 0.4965757 0.4975814 0.5116005 0.5154609 0.5286746 0.5395657 0.5548089 0.5629324 0.7084552 0.7679178 0.8460155 0.8749590 0.9158551 0.9580214 1.0078683 1.0206944 1.0313037 1.1072317 1.1330669 1.2465798 1.2559767 1.2627778 1.2908934 1.3736284 1.3773850 1.3890896 1.4253152 1.4443809 1.4862254 1.4891544 1.5002791 1.5262610 1.5436230 1.6855042 1.6906322 1.6941433 1.6977660 1.7067462 1.7359199 1.8943140 1.9138194 1.9670374 1.9714019 1.9797829 1.9825563 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 95 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18574 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5140967 -6.5140580 -6.5140573 -6.5119968 -6.5119898 -6.5116889 -6.5116712 -6.5045894 -6.5045868 -6.5045652 -6.5044664 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164772 -1.5159099 -1.5103159 -1.5100581 -1.5090414 -1.5079108 -1.5057053 -1.5048905 -1.5036819 -1.5033371 -1.5029301 -1.5021060 -1.5020856 -1.5019695 -1.5012477 -1.5011246 -1.4995775 -1.4988155 -1.4972419 -1.4964751 -0.3127617 -0.1473267 -0.0984640 -0.0816365 0.2117667 0.2327874 0.2686356 0.4275909 0.4601762 0.4713770 0.4965815 0.4975971 0.5115706 0.5154393 0.5287110 0.5395254 0.5548030 0.5629797 0.7085942 0.7681065 0.8454283 0.8749322 0.9158584 0.9580729 1.0074929 1.0206555 1.0313720 1.1066160 1.1331267 1.2460821 1.2551403 1.2623249 1.2907879 1.3739114 1.3777226 1.3896244 1.4257052 1.4441696 1.4858157 1.4892575 1.5001138 1.5269772 1.5440161 1.6859878 1.6913200 1.6947128 1.6987170 1.7073935 1.7366758 1.8934351 1.9135405 1.9667399 1.9705753 1.9794165 1.9826073 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) : 0.1 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 15 718 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18675 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140966 -6.5140581 -6.5140573 -6.5119969 -6.5119898 -6.5116889 -6.5116712 -6.5045894 -6.5045868 -6.5045651 -6.5044665 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164765 -1.5159109 -1.5103159 -1.5100582 -1.5090401 -1.5079123 -1.5057042 -1.5048913 -1.5036828 -1.5033391 -1.5029279 -1.5021060 -1.5020851 -1.5019695 -1.5012479 -1.5011250 -1.4995766 -1.4988187 -1.4972391 -1.4964757 -0.3126443 -0.1475849 -0.0984184 -0.0816817 0.2117636 0.2330790 0.2682068 0.4279337 0.4602197 0.4717641 0.4965874 0.4976128 0.5115405 0.5154176 0.5287477 0.5394847 0.5547972 0.5630274 0.7087343 0.7682962 0.8448414 0.8749051 0.9158614 0.9581240 1.0071172 1.0206164 1.0314410 1.1059994 1.1331867 1.2455837 1.2542966 1.2618722 1.2906909 1.3741931 1.3780564 1.3901644 1.4260970 1.4439580 1.4854068 1.4893638 1.4999482 1.5276812 1.5444266 1.6864729 1.6920047 1.6952817 1.6996734 1.7080254 1.7374464 1.8925570 1.9132602 1.9664124 1.9697501 1.9790803 1.9826585 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) : 0.1 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 15 718 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.18775 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140966 -6.5140581 -6.5140574 -6.5119969 -6.5119898 -6.5116889 -6.5116712 -6.5045894 -6.5045868 -6.5045651 -6.5044666 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164758 -1.5159120 -1.5103158 -1.5100582 -1.5090387 -1.5079139 -1.5057030 -1.5048922 -1.5036838 -1.5033411 -1.5029256 -1.5021060 -1.5020846 -1.5019696 -1.5012480 -1.5011253 -1.4995757 -1.4988218 -1.4972362 -1.4964763 -0.3125264 -0.1478443 -0.0983726 -0.0817263 0.2117488 0.2333841 0.2677785 0.4282768 0.4602629 0.4721496 0.4965933 0.4976286 0.5115104 0.5153958 0.5287846 0.5394438 0.5547916 0.5630757 0.7088755 0.7684868 0.8442547 0.8748776 0.9158643 0.9581749 1.0067412 1.0205770 1.0315107 1.1053819 1.1332469 1.2450845 1.2534460 1.2614198 1.2906019 1.3744735 1.3783866 1.3907092 1.4264906 1.4437463 1.4849986 1.4894734 1.4997824 1.5283722 1.5448551 1.6869595 1.6926867 1.6958501 1.7006345 1.7086419 1.7382315 1.8916798 1.9129786 1.9660547 1.9689262 1.9787746 1.9827099 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.18876 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140965 -6.5140581 -6.5140574 -6.5119969 -6.5119898 -6.5116889 -6.5116712 -6.5045893 -6.5045868 -6.5045650 -6.5044667 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164752 -1.5159130 -1.5103158 -1.5100583 -1.5090373 -1.5079154 -1.5057018 -1.5048930 -1.5036848 -1.5033431 -1.5029234 -1.5021060 -1.5020841 -1.5019696 -1.5012481 -1.5011257 -1.4995747 -1.4988249 -1.4972334 -1.4964769 -0.3124079 -0.1481051 -0.0983267 -0.0817701 0.2117229 0.2337021 0.2673508 0.4286199 0.4603058 0.4725336 0.4965992 0.4976445 0.5114802 0.5153739 0.5288218 0.5394025 0.5547860 0.5631244 0.7090177 0.7686783 0.8436682 0.8748496 0.9158669 0.9582255 1.0063649 1.0205374 1.0315811 1.1047637 1.1333073 1.2445845 1.2525888 1.2609679 1.2905206 1.3747526 1.3787133 1.3912585 1.4268859 1.4435347 1.4845912 1.4895862 1.4996163 1.5290494 1.5453025 1.6874476 1.6933664 1.6964180 1.7016001 1.7092434 1.7390309 1.8908035 1.9126956 1.9656671 1.9681038 1.9784989 1.9827614 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.18976 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141112 -6.5140965 -6.5140582 -6.5140574 -6.5119969 -6.5119898 -6.5116889 -6.5116712 -6.5045893 -6.5045868 -6.5045650 -6.5044668 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772273 -3.2565228 -3.2565217 -1.5164745 -1.5159141 -1.5103157 -1.5100583 -1.5090359 -1.5079169 -1.5057007 -1.5048938 -1.5036857 -1.5033451 -1.5029211 -1.5021060 -1.5020836 -1.5019697 -1.5012482 -1.5011261 -1.4995738 -1.4988280 -1.4972305 -1.4964775 -0.3122887 -0.1483671 -0.0982805 -0.0818132 0.2116862 0.2340325 0.2669236 0.4289631 0.4603484 0.4729159 0.4966052 0.4976605 0.5114499 0.5153519 0.5288592 0.5393610 0.5547806 0.5631736 0.7091611 0.7688707 0.8430821 0.8748213 0.9158694 0.9582758 1.0059884 1.0204976 1.0316521 1.1041446 1.1333679 1.2440838 1.2517257 1.2605164 1.2904464 1.3750304 1.3790367 1.3918119 1.4272829 1.4433233 1.4841845 1.4897024 1.4994500 1.5297120 1.5457695 1.6879372 1.6940439 1.6969853 1.7025696 1.7098300 1.7398442 1.8899281 1.9124112 1.9652502 1.9672830 1.9782528 1.9828130 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.185 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19076 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140965 -6.5140582 -6.5140575 -6.5119970 -6.5119898 -6.5116888 -6.5116712 -6.5045893 -6.5045868 -6.5045649 -6.5044669 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164738 -1.5159151 -1.5103157 -1.5100583 -1.5090346 -1.5079185 -1.5056995 -1.5048947 -1.5036867 -1.5033470 -1.5029189 -1.5021060 -1.5020832 -1.5019697 -1.5012483 -1.5011264 -1.4995729 -1.4988311 -1.4972276 -1.4964781 -0.3121689 -0.1486303 -0.0982342 -0.0818556 0.2116395 0.2343749 0.2664970 0.4293064 0.4603907 0.4732965 0.4966112 0.4976766 0.5114195 0.5153299 0.5288969 0.5393191 0.5547752 0.5632233 0.7093055 0.7690641 0.8424963 0.8747926 0.9158716 0.9583257 1.0056116 1.0204576 1.0317239 1.1035247 1.1334287 1.2435822 1.2508569 1.2600654 1.2903791 1.3753067 1.3793569 1.3923692 1.4276816 1.4431124 1.4837786 1.4898219 1.4992835 1.5303592 1.5462567 1.6884282 1.6947197 1.6975519 1.7035429 1.7104021 1.7406711 1.8890537 1.9121254 1.9648053 1.9664639 1.9780351 1.9828648 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19177 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141111 -6.5140964 -6.5140582 -6.5140575 -6.5119970 -6.5119898 -6.5116888 -6.5116712 -6.5045892 -6.5045868 -6.5045649 -6.5044670 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164731 -1.5159162 -1.5103156 -1.5100584 -1.5090332 -1.5079200 -1.5056983 -1.5048955 -1.5036876 -1.5033490 -1.5029166 -1.5021060 -1.5020827 -1.5019698 -1.5012484 -1.5011268 -1.4995719 -1.4988342 -1.4972248 -1.4964787 -0.3120485 -0.1488948 -0.0981878 -0.0818973 0.2115830 0.2347288 0.2660710 0.4296498 0.4604329 0.4736753 0.4966173 0.4976927 0.5113890 0.5153077 0.5289348 0.5392770 0.5547700 0.5632735 0.7094510 0.7692584 0.8419109 0.8747634 0.9158736 0.9583753 1.0052346 1.0204173 1.0317964 1.1029041 1.1334896 1.2430799 1.2499830 1.2596150 1.2903182 1.3755817 1.3796741 1.3929298 1.4280821 1.4429022 1.4833734 1.4899448 1.4991167 1.5309904 1.5467647 1.6889206 1.6953940 1.6981180 1.7045197 1.7109599 1.7415111 1.8881802 1.9118382 1.9643335 1.9656464 1.9778445 1.9829167 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19277 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141110 -6.5140964 -6.5140583 -6.5140576 -6.5119970 -6.5119898 -6.5116888 -6.5116713 -6.5045892 -6.5045868 -6.5045648 -6.5044671 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164724 -1.5159173 -1.5103156 -1.5100584 -1.5090318 -1.5079215 -1.5056971 -1.5048964 -1.5036886 -1.5033510 -1.5029143 -1.5021060 -1.5020822 -1.5019698 -1.5012485 -1.5011271 -1.4995710 -1.4988373 -1.4972220 -1.4964793 -0.3119275 -0.1491605 -0.0981411 -0.0819383 0.2115173 0.2350937 0.2656456 0.4299933 0.4604748 0.4740524 0.4966234 0.4977089 0.5113584 0.5152854 0.5289729 0.5392346 0.5547649 0.5633242 0.7095976 0.7694536 0.8413260 0.8747338 0.9158754 0.9584244 1.0048575 1.0203767 1.0318695 1.1022828 1.1335508 1.2425768 1.2491041 1.2591652 1.2902634 1.3758552 1.3799883 1.3934935 1.4284843 1.4426930 1.4829690 1.4900711 1.4989497 1.5316052 1.5472939 1.6894145 1.6960669 1.6986834 1.7054995 1.7115039 1.7423639 1.8873078 1.9115495 1.9638366 1.9648308 1.9776795 1.9829688 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19378 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140963 -6.5140583 -6.5140576 -6.5119971 -6.5119898 -6.5116888 -6.5116713 -6.5045892 -6.5045869 -6.5045647 -6.5044672 -5.7619234 -5.7619186 -3.3037095 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164717 -1.5159183 -1.5103155 -1.5100584 -1.5090304 -1.5079231 -1.5056959 -1.5048972 -1.5036895 -1.5033530 -1.5029120 -1.5021060 -1.5020817 -1.5019699 -1.5012487 -1.5011275 -1.4995700 -1.4988404 -1.4972191 -1.4964799 -0.3118058 -0.1494274 -0.0980943 -0.0819786 0.2114430 0.2354691 0.2652208 0.4303368 0.4605165 0.4744276 0.4966295 0.4977252 0.5113278 0.5152631 0.5290113 0.5391918 0.5547599 0.5633753 0.7097454 0.7696497 0.8407415 0.8747039 0.9158770 0.9584732 1.0044802 1.0203360 1.0319434 1.1016608 1.1336121 1.2420729 1.2482208 1.2587161 1.2902144 1.3761273 1.3802997 1.3940599 1.4288882 1.4424848 1.4825654 1.4902008 1.4987826 1.5322032 1.5478446 1.6899098 1.6967388 1.6992481 1.7064823 1.7120343 1.7432291 1.8864365 1.9112593 1.9633162 1.9640171 1.9775384 1.9830210 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.185 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19478 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140963 -6.5140584 -6.5140576 -6.5119971 -6.5119899 -6.5116888 -6.5116713 -6.5045892 -6.5045869 -6.5045647 -6.5044673 -5.7619234 -5.7619186 -3.3037094 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164710 -1.5159194 -1.5103154 -1.5100585 -1.5090289 -1.5079247 -1.5056947 -1.5048981 -1.5036904 -1.5033550 -1.5029098 -1.5021060 -1.5020812 -1.5019700 -1.5012488 -1.5011278 -1.4995691 -1.4988435 -1.4972163 -1.4964805 -0.3116835 -0.1496955 -0.0980474 -0.0820182 0.2113603 0.2358546 0.2647966 0.4306803 0.4605581 0.4748010 0.4966357 0.4977416 0.5112971 0.5152407 0.5290499 0.5391488 0.5547551 0.5634270 0.7098942 0.7698467 0.8401575 0.8746735 0.9158783 0.9585215 1.0041029 1.0202950 1.0320180 1.1010380 1.1336737 1.2415682 1.2473332 1.2582677 1.2901708 1.3763978 1.3806084 1.3946287 1.4292938 1.4422781 1.4821626 1.4903339 1.4986152 1.5327842 1.5484171 1.6904066 1.6974096 1.6998121 1.7074677 1.7125516 1.7441062 1.8855662 1.9109676 1.9627741 1.9632054 1.9774194 1.9830733 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19578 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140962 -6.5140584 -6.5140577 -6.5119971 -6.5119899 -6.5116888 -6.5116713 -6.5045891 -6.5045869 -6.5045646 -6.5044674 -5.7619234 -5.7619186 -3.3037094 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164703 -1.5159205 -1.5103154 -1.5100585 -1.5090275 -1.5079262 -1.5056934 -1.5048989 -1.5036914 -1.5033570 -1.5029075 -1.5021060 -1.5020807 -1.5019700 -1.5012489 -1.5011282 -1.4995681 -1.4988466 -1.4972134 -1.4964811 -0.3115606 -0.1499649 -0.0980002 -0.0820571 0.2112699 0.2362496 0.2643730 0.4310238 0.4605995 0.4751725 0.4966419 0.4977580 0.5112662 0.5152181 0.5290887 0.5391055 0.5547503 0.5634791 0.7100442 0.7700446 0.8395741 0.8746427 0.9158794 0.9585693 1.0037255 1.0202537 1.0320932 1.1004147 1.1337353 1.2410626 1.2464417 1.2578201 1.2901324 1.3766669 1.3809146 1.3951994 1.4297011 1.4420730 1.4817606 1.4904706 1.4984476 1.5333479 1.5490113 1.6909047 1.6980797 1.7003755 1.7084555 1.7130561 1.7449947 1.8846972 1.9106744 1.9622122 1.9623958 1.9773207 1.9831257 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19679 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140962 -6.5140584 -6.5140577 -6.5119971 -6.5119899 -6.5116888 -6.5116713 -6.5045891 -6.5045869 -6.5045646 -6.5044675 -5.7619234 -5.7619186 -3.3037094 -3.3037004 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164696 -1.5159215 -1.5103153 -1.5100585 -1.5090261 -1.5079278 -1.5056922 -1.5048998 -1.5036923 -1.5033590 -1.5029052 -1.5021060 -1.5020802 -1.5019701 -1.5012490 -1.5011285 -1.4995671 -1.4988496 -1.4972106 -1.4964817 -0.3114371 -0.1502354 -0.0979529 -0.0820953 0.2111722 0.2366537 0.2639500 0.4313674 0.4606407 0.4755420 0.4966482 0.4977745 0.5112353 0.5151955 0.5291278 0.5390619 0.5547457 0.5635318 0.7101952 0.7702435 0.8389912 0.8746114 0.9158802 0.9586167 1.0033481 1.0202123 1.0321693 1.0997907 1.1337972 1.2405563 1.2455467 1.2573734 1.2900989 1.3769343 1.3812183 1.3957717 1.4301101 1.4418697 1.4813593 1.4906107 1.4982798 1.5338946 1.5496272 1.6914043 1.6987491 1.7009381 1.7094456 1.7135482 1.7458942 1.8838293 1.9103796 1.9615883 1.9616321 1.9772407 1.9831783 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19779 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141107 -6.5140961 -6.5140585 -6.5140578 -6.5119972 -6.5119899 -6.5116887 -6.5116713 -6.5045891 -6.5045869 -6.5045645 -6.5044676 -5.7619234 -5.7619186 -3.3037094 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565217 -1.5164689 -1.5159226 -1.5103152 -1.5100586 -1.5090247 -1.5079294 -1.5056910 -1.5049007 -1.5036932 -1.5033610 -1.5029029 -1.5021060 -1.5020797 -1.5019701 -1.5012491 -1.5011289 -1.4995662 -1.4988527 -1.4972078 -1.4964823 -0.3113130 -0.1505071 -0.0979055 -0.0821328 0.2110675 0.2370666 0.2635276 0.4317110 0.4606818 0.4759096 0.4966545 0.4977911 0.5112044 0.5151728 0.5291671 0.5390179 0.5547412 0.5635849 0.7103474 0.7704433 0.8384089 0.8745797 0.9158808 0.9586636 1.0029706 1.0201706 1.0322460 1.0991661 1.1338592 1.2400492 1.2446482 1.2569275 1.2900701 1.3772002 1.3815196 1.3963453 1.4305208 1.4416687 1.4809588 1.4907543 1.4981118 1.5344245 1.5502645 1.6919053 1.6994179 1.7014999 1.7104378 1.7140284 1.7468042 1.8829626 1.9100833 1.9607832 1.9610356 1.9771778 1.9832309 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19880 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140961 -6.5140585 -6.5140578 -6.5119972 -6.5119899 -6.5116887 -6.5116713 -6.5045890 -6.5045869 -6.5045644 -6.5044677 -5.7619234 -5.7619186 -3.3037094 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164682 -1.5159237 -1.5103152 -1.5100586 -1.5090232 -1.5079309 -1.5056897 -1.5049015 -1.5036942 -1.5033630 -1.5029006 -1.5021059 -1.5020792 -1.5019702 -1.5012492 -1.5011292 -1.4995652 -1.4988557 -1.4972050 -1.4964829 -0.3111882 -0.1507799 -0.0978579 -0.0821696 0.2109563 0.2374877 0.2631059 0.4320545 0.4607228 0.4762751 0.4966609 0.4978078 0.5111733 0.5151500 0.5292066 0.5389737 0.5547368 0.5636386 0.7105007 0.7706439 0.8378273 0.8745476 0.9158811 0.9587099 1.0025933 1.0201286 1.0323234 1.0985409 1.1339214 1.2395412 1.2437467 1.2564826 1.2900458 1.3774645 1.3818186 1.3969197 1.4309331 1.4414701 1.4805591 1.4909015 1.4979436 1.5349377 1.5509228 1.6924076 1.7000864 1.7020610 1.7114319 1.7144971 1.7477242 1.8820972 1.9097853 1.9599805 1.9604242 1.9771302 1.9832837 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.19980 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140960 -6.5140585 -6.5140579 -6.5119972 -6.5119899 -6.5116887 -6.5116713 -6.5045890 -6.5045869 -6.5045644 -6.5044678 -5.7619234 -5.7619186 -3.3037094 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164675 -1.5159247 -1.5103151 -1.5100586 -1.5090218 -1.5079325 -1.5056885 -1.5049024 -1.5036951 -1.5033650 -1.5028983 -1.5021059 -1.5020787 -1.5019703 -1.5012493 -1.5011296 -1.4995642 -1.4988587 -1.4972022 -1.4964836 -0.3110628 -0.1510539 -0.0978101 -0.0822058 0.2108390 0.2379168 0.2626847 0.4323980 0.4607636 0.4766386 0.4966673 0.4978245 0.5111422 0.5151271 0.5292463 0.5389292 0.5547325 0.5636927 0.7106552 0.7708455 0.8372464 0.8745151 0.9158811 0.9587556 1.0022160 1.0200864 1.0324016 1.0979152 1.1339838 1.2390325 1.2428422 1.2560386 1.2900257 1.3777272 1.3821155 1.3974945 1.4313472 1.4412743 1.4801603 1.4910523 1.4977753 1.5354349 1.5516016 1.6929113 1.7007544 1.7026213 1.7124278 1.7149546 1.7486537 1.8812331 1.9094856 1.9591803 1.9597995 1.9770967 1.9833366 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.185 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20080 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140960 -6.5140586 -6.5140579 -6.5119973 -6.5119899 -6.5116887 -6.5116713 -6.5045890 -6.5045869 -6.5045643 -6.5044679 -5.7619234 -5.7619186 -3.3037094 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164667 -1.5159258 -1.5103150 -1.5100587 -1.5090203 -1.5079341 -1.5056872 -1.5049033 -1.5036960 -1.5033670 -1.5028960 -1.5021059 -1.5020782 -1.5019704 -1.5012494 -1.5011300 -1.4995632 -1.4988618 -1.4971994 -1.4964842 -0.3109368 -0.1513291 -0.0977622 -0.0822413 0.2107159 0.2383534 0.2622643 0.4327415 0.4608043 0.4770001 0.4966737 0.4978414 0.5111109 0.5151041 0.5292862 0.5388844 0.5547283 0.5637473 0.7108108 0.7710480 0.8366661 0.8744821 0.9158808 0.9588007 1.0018389 1.0200440 1.0324805 1.0972890 1.1340463 1.2385230 1.2419351 1.2555956 1.2900097 1.3779882 1.3824102 1.3980694 1.4317628 1.4410815 1.4797622 1.4912067 1.4976067 1.5359166 1.5523004 1.6934164 1.7014222 1.7031807 1.7134252 1.7154014 1.7495923 1.8803704 1.9091842 1.9583826 1.9591627 1.9770759 1.9833896 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20181 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140959 -6.5140586 -6.5140579 -6.5119973 -6.5119899 -6.5116887 -6.5116714 -6.5045890 -6.5045869 -6.5045642 -6.5044680 -5.7619234 -5.7619187 -3.3037094 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164660 -1.5159269 -1.5103150 -1.5100587 -1.5090189 -1.5079357 -1.5056860 -1.5049042 -1.5036969 -1.5033690 -1.5028937 -1.5021059 -1.5020777 -1.5019704 -1.5012495 -1.5011303 -1.4995623 -1.4988648 -1.4971965 -1.4964848 -0.3108102 -0.1516054 -0.0977141 -0.0822761 0.2105875 0.2387972 0.2618444 0.4330849 0.4608449 0.4773594 0.4966802 0.4978583 0.5110796 0.5150811 0.5293263 0.5388393 0.5547243 0.5638024 0.7109675 0.7712514 0.8360867 0.8744487 0.9158803 0.9588452 1.0014619 1.0200013 1.0325602 1.0966623 1.1341089 1.2380126 1.2410256 1.2551536 1.2899974 1.3782475 1.3827028 1.3986439 1.4321802 1.4408921 1.4793649 1.4913646 1.4974380 1.5363834 1.5530183 1.6939229 1.7020899 1.7037393 1.7144242 1.7158377 1.7505396 1.8795091 1.9088812 1.9575877 1.9585150 1.9770666 1.9834427 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) : 0.1 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 15 718 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20281 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140959 -6.5140586 -6.5140580 -6.5119973 -6.5119899 -6.5116887 -6.5116714 -6.5045889 -6.5045869 -6.5045642 -6.5044681 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164653 -1.5159280 -1.5103149 -1.5100587 -1.5090174 -1.5079373 -1.5056847 -1.5049051 -1.5036978 -1.5033710 -1.5028914 -1.5021059 -1.5020772 -1.5019705 -1.5012495 -1.5011307 -1.4995613 -1.4988678 -1.4971937 -1.4964854 -0.3106830 -0.1518828 -0.0976658 -0.0823102 0.2104539 0.2392478 0.2614252 0.4334283 0.4608853 0.4777166 0.4966867 0.4978752 0.5110483 0.5150579 0.5293667 0.5387939 0.5547204 0.5638580 0.7111254 0.7714557 0.8355080 0.8744148 0.9158795 0.9588890 1.0010851 1.0199584 1.0326406 1.0960351 1.1341717 1.2375014 1.2401138 1.2547128 1.2899889 1.3785051 1.3829934 1.3992176 1.4325992 1.4407065 1.4789684 1.4915262 1.4972691 1.5368360 1.5537546 1.6944307 1.7027574 1.7042970 1.7154244 1.7162641 1.7514949 1.8786493 1.9085763 1.9567957 1.9578577 1.9770678 1.9834959 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20382 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140958 -6.5140587 -6.5140580 -6.5119973 -6.5119899 -6.5116887 -6.5116714 -6.5045889 -6.5045869 -6.5045641 -6.5044682 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772274 -3.2565228 -3.2565218 -1.5164645 -1.5159291 -1.5103148 -1.5100587 -1.5090160 -1.5079389 -1.5056834 -1.5049060 -1.5036987 -1.5033729 -1.5028891 -1.5021058 -1.5020767 -1.5019706 -1.5012496 -1.5011310 -1.4995603 -1.4988708 -1.4971910 -1.4964860 -0.3105551 -0.1521613 -0.0976174 -0.0823437 0.2103156 0.2397050 0.2610067 0.4337716 0.4609257 0.4780717 0.4966933 0.4978923 0.5110168 0.5150347 0.5294072 0.5387483 0.5547166 0.5639141 0.7112844 0.7716609 0.8349302 0.8743805 0.9158784 0.9589322 1.0007086 1.0199153 1.0327217 1.0954074 1.1342347 1.2369895 1.2391999 1.2542730 1.2899839 1.3787609 1.3832821 1.3997901 1.4330199 1.4405250 1.4785728 1.4916915 1.4971001 1.5372753 1.5545086 1.6949399 1.7034249 1.7048538 1.7164258 1.7166810 1.7524580 1.8777910 1.9082696 1.9560066 1.9571916 1.9770785 1.9835492 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) : 0.1 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 15 718 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20482 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140958 -6.5140587 -6.5140581 -6.5119974 -6.5119900 -6.5116886 -6.5116714 -6.5045889 -6.5045869 -6.5045640 -6.5044683 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164638 -1.5159301 -1.5103148 -1.5100587 -1.5090145 -1.5079405 -1.5056822 -1.5049069 -1.5036996 -1.5033749 -1.5028867 -1.5021058 -1.5020761 -1.5019707 -1.5012497 -1.5011314 -1.4995593 -1.4988738 -1.4971882 -1.4964866 -0.3104266 -0.1524409 -0.0975688 -0.0823765 0.2101729 0.2401684 0.2605888 0.4341147 0.4609659 0.4784245 0.4966999 0.4979094 0.5109853 0.5150114 0.5294479 0.5387023 0.5547130 0.5639707 0.7114445 0.7718670 0.8343532 0.8743457 0.9158769 0.9589745 1.0003324 1.0198719 1.0328036 1.0947793 1.1342977 1.2364767 1.2382840 1.2538344 1.2899822 1.3790150 1.3835689 1.4003610 1.4334422 1.4403480 1.4781779 1.4918605 1.4969309 1.5377020 1.5552794 1.6954504 1.7040923 1.7054097 1.7170885 1.7174283 1.7534283 1.8769343 1.9079611 1.9552206 1.9565177 1.9770978 1.9836026 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20582 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140957 -6.5140587 -6.5140581 -6.5119974 -6.5119900 -6.5116886 -6.5116714 -6.5045888 -6.5045869 -6.5045640 -6.5044684 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164630 -1.5159312 -1.5103147 -1.5100588 -1.5090130 -1.5079421 -1.5056809 -1.5049078 -1.5037005 -1.5033769 -1.5028844 -1.5021058 -1.5020756 -1.5019708 -1.5012498 -1.5011318 -1.4995583 -1.4988767 -1.4971854 -1.4964872 -0.3102975 -0.1527216 -0.0975201 -0.0824086 0.2100259 0.2406377 0.2601716 0.4344578 0.4610061 0.4787752 0.4967065 0.4979266 0.5109537 0.5149879 0.5294889 0.5386560 0.5547095 0.5640278 0.7116059 0.7720740 0.8337772 0.8743105 0.9158752 0.9590162 0.9999565 1.0198283 1.0328862 1.0941509 1.1343609 1.2359632 1.2373665 1.2533970 1.2899838 1.3792674 1.3838539 1.4009297 1.4338661 1.4401759 1.4777839 1.4920331 1.4967615 1.5381169 1.5560662 1.6959623 1.7047599 1.7059647 1.7174872 1.7184318 1.7544054 1.8760792 1.9076506 1.9544378 1.9558368 1.9771250 1.9836561 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3701.462 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 612.185 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20683 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140957 -6.5140588 -6.5140581 -6.5119974 -6.5119900 -6.5116886 -6.5116714 -6.5045888 -6.5045869 -6.5045639 -6.5044685 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164623 -1.5159323 -1.5103146 -1.5100588 -1.5090115 -1.5079437 -1.5056796 -1.5049087 -1.5037014 -1.5033789 -1.5028821 -1.5021057 -1.5020751 -1.5019709 -1.5012499 -1.5011321 -1.4995573 -1.4988797 -1.4971826 -1.4964879 -0.3101678 -0.1530033 -0.0974713 -0.0824401 0.2098751 0.2411127 0.2597550 0.4348008 0.4610461 0.4791237 0.4967132 0.4979439 0.5109221 0.5149644 0.5295300 0.5386095 0.5547061 0.5640854 0.7117683 0.7722819 0.8332021 0.8742748 0.9158731 0.9590570 0.9995810 1.0197845 1.0329696 1.0935220 1.1344243 1.2354489 1.2364473 1.2529607 1.2899884 1.3795179 1.3841371 1.4014957 1.4342917 1.4400092 1.4773907 1.4922095 1.4965920 1.5385209 1.5568680 1.6964754 1.7054275 1.7065187 1.7178773 1.7194360 1.7553889 1.8752257 1.9073382 1.9536583 1.9551496 1.9771593 1.9837096 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3084.552 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2056.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20783 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140956 -6.5140588 -6.5140582 -6.5119975 -6.5119900 -6.5116886 -6.5116714 -6.5045888 -6.5045870 -6.5045638 -6.5044686 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164615 -1.5159334 -1.5103145 -1.5100588 -1.5090100 -1.5079453 -1.5056783 -1.5049096 -1.5037022 -1.5033809 -1.5028798 -1.5021057 -1.5020746 -1.5019710 -1.5012500 -1.5011325 -1.4995563 -1.4988827 -1.4971798 -1.4964885 -0.3100374 -0.1532861 -0.0974222 -0.0824710 0.2097206 0.2415932 0.2593391 0.4351437 0.4610860 0.4794699 0.4967200 0.4979612 0.5108903 0.5149408 0.5295712 0.5385626 0.5547028 0.5641434 0.7119320 0.7724907 0.8326279 0.8742387 0.9158707 0.9590969 0.9992060 1.0197404 1.0330537 1.0928929 1.1344877 1.2349338 1.2355267 1.2525257 1.2899960 1.3797666 1.3844185 1.4020587 1.4347189 1.4398483 1.4769983 1.4923896 1.4964223 1.5389147 1.5576841 1.6969899 1.7060952 1.7070717 1.7182591 1.7204410 1.7563784 1.8743740 1.9070238 1.9528823 1.9544568 1.9772002 1.9837632 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) : 0.1 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 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4112.736 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1974.113 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.20884 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140956 -6.5140588 -6.5140582 -6.5119975 -6.5119900 -6.5116886 -6.5116714 -6.5045888 -6.5045870 -6.5045638 -6.5044687 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164608 -1.5159345 -1.5103145 -1.5100588 -1.5090085 -1.5079469 -1.5056770 -1.5049105 -1.5037031 -1.5033829 -1.5028775 -1.5021056 -1.5020741 -1.5019711 -1.5012501 -1.5011328 -1.4995553 -1.4988856 -1.4971770 -1.4964891 -0.3099065 -0.1535700 -0.0973731 -0.0825012 0.2095626 0.2420789 0.2589239 0.4354864 0.4611259 0.4798138 0.4967268 0.4979786 0.5108585 0.5149172 0.5296127 0.5385155 0.5546997 0.5642019 0.7120968 0.7727004 0.8320548 0.8742021 0.9158680 0.9591360 0.9988314 1.0196960 1.0331386 1.0922634 1.1345513 1.2344179 1.2346047 1.2520920 1.2900065 1.3800134 1.3846981 1.4026180 1.4351477 1.4396936 1.4766067 1.4925735 1.4962525 1.5392991 1.5585136 1.6975057 1.7067632 1.7076236 1.7186331 1.7214466 1.7573735 1.8735242 1.9067073 1.9521099 1.9537589 1.9772470 1.9838169 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20984 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140955 -6.5140589 -6.5140583 -6.5119975 -6.5119900 -6.5116886 -6.5116714 -6.5045887 -6.5045870 -6.5045637 -6.5044688 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164600 -1.5159356 -1.5103144 -1.5100588 -1.5090070 -1.5079486 -1.5056757 -1.5049114 -1.5037040 -1.5033848 -1.5028751 -1.5021056 -1.5020736 -1.5019711 -1.5012501 -1.5011332 -1.4995543 -1.4988886 -1.4971743 -1.4964897 -0.3097749 -0.1538549 -0.0973238 -0.0825308 0.2094015 0.2425695 0.2585094 0.4358289 0.4611656 0.4801554 0.4967336 0.4979961 0.5108266 0.5148934 0.5296543 0.5384681 0.5546966 0.5642609 0.7122627 0.7729110 0.8314828 0.8741650 0.9158649 0.9591741 0.9984574 1.0196515 1.0332243 1.0916336 1.1346150 1.2336816 1.2339013 1.2516595 1.2900197 1.3802584 1.3849761 1.4031730 1.4355781 1.4395458 1.4762160 1.4927611 1.4960826 1.5396749 1.5593558 1.6980229 1.7074313 1.7081745 1.7189994 1.7224527 1.7583738 1.8726762 1.9063887 1.9513413 1.9530565 1.9772994 1.9838707 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21084 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140955 -6.5140589 -6.5140583 -6.5119975 -6.5119900 -6.5116885 -6.5116714 -6.5045887 -6.5045870 -6.5045636 -6.5044689 -5.7619233 -5.7619187 -3.3037093 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164592 -1.5159367 -1.5103143 -1.5100588 -1.5090055 -1.5079502 -1.5056744 -1.5049123 -1.5037049 -1.5033868 -1.5028728 -1.5021056 -1.5020730 -1.5019712 -1.5012502 -1.5011336 -1.4995533 -1.4988915 -1.4971715 -1.4964903 -0.3096427 -0.1541409 -0.0972743 -0.0825597 0.2092373 0.2430649 0.2580956 0.4361713 0.4612052 0.4804947 0.4967405 0.4980137 0.5107947 0.5148696 0.5296961 0.5384203 0.5546938 0.5643204 0.7124299 0.7731225 0.8309118 0.8741275 0.9158615 0.9592112 0.9980840 1.0196066 1.0333107 1.0910035 1.1346788 1.2327573 1.2333840 1.2512284 1.2900355 1.3805015 1.3852523 1.4037234 1.4360102 1.4394053 1.4758261 1.4929526 1.4959125 1.5400428 1.5602099 1.6985413 1.7080997 1.7087244 1.7193583 1.7234591 1.7593789 1.8718301 1.9060680 1.9505766 1.9523501 1.9773569 1.9839245 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 95 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)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1224.369 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21185 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140954 -6.5140590 -6.5140584 -6.5119976 -6.5119900 -6.5116885 -6.5116715 -6.5045887 -6.5045870 -6.5045636 -6.5044690 -5.7619233 -5.7619187 -3.3037092 -3.3037005 -3.2772281 -3.2772275 -3.2565227 -3.2565218 -1.5164585 -1.5159378 -1.5103142 -1.5100588 -1.5090040 -1.5079518 -1.5056730 -1.5049133 -1.5037057 -1.5033888 -1.5028704 -1.5021055 -1.5020725 -1.5019714 -1.5012503 -1.5011339 -1.4995523 -1.4988944 -1.4971687 -1.4964910 -0.3095099 -0.1544279 -0.0972247 -0.0825880 0.2090704 0.2435649 0.2576824 0.4365136 0.4612448 0.4808316 0.4967474 0.4980313 0.5107627 0.5148456 0.5297380 0.5383723 0.5546910 0.5643804 0.7125982 0.7733348 0.8303420 0.8740895 0.9158578 0.9592473 0.9977112 1.0195616 1.0333979 1.0903732 1.1347427 1.2318322 1.2328658 1.2507985 1.2900538 1.3807427 1.3855268 1.4042683 1.4364438 1.4392728 1.4754370 1.4931479 1.4957423 1.5404034 1.5610752 1.6990610 1.7087683 1.7092731 1.7197102 1.7244658 1.7603885 1.8709860 1.9057450 1.9498159 1.9516400 1.9774190 1.9839784 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 95 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21285 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140942 -6.5140590 -6.5140513 -6.5119932 -6.5119880 -6.5116885 -6.5116714 -6.5045870 -6.5045865 -6.5045626 -6.5044663 -5.7619233 -5.7619185 -3.3037089 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565210 -1.5164574 -1.5159356 -1.5103119 -1.5100588 -1.5089459 -1.5078295 -1.5056531 -1.5049118 -1.5036898 -1.5033902 -1.5028632 -1.5021030 -1.5020340 -1.5019701 -1.5012495 -1.5010871 -1.4995402 -1.4988963 -1.4971623 -1.4964146 -0.3093764 -0.1547158 -0.0971747 -0.0826157 0.2089008 0.2440700 0.2572702 0.4368572 0.4612859 0.4811677 0.4967716 0.4980491 0.5107549 0.5148335 0.5297917 0.5383263 0.5546889 0.5644418 0.7127677 0.7735489 0.8297738 0.8740519 0.9158595 0.9592831 0.9973405 1.0195208 1.0334859 1.0897430 1.1348077 1.2309082 1.2323481 1.2503704 1.2900748 1.3809829 1.3858092 1.4048142 1.4368806 1.4391588 1.4750734 1.4933475 1.4955742 1.5407778 1.5619511 1.6996385 1.7094441 1.7098240 1.7200659 1.7255018 1.7614409 1.8701631 1.9054538 1.9490955 1.9509848 1.9775400 1.9840876 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 95 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21386 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141092 -6.5140941 -6.5140590 -6.5140513 -6.5119932 -6.5119880 -6.5116885 -6.5116714 -6.5045870 -6.5045865 -6.5045625 -6.5044664 -5.7619232 -5.7619185 -3.3037089 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565210 -1.5164566 -1.5159367 -1.5103118 -1.5100588 -1.5089444 -1.5078312 -1.5056518 -1.5049128 -1.5036906 -1.5033921 -1.5028608 -1.5021029 -1.5020336 -1.5019702 -1.5012496 -1.5010875 -1.4995391 -1.4988992 -1.4971596 -1.4964154 -0.3092424 -0.1550048 -0.0971248 -0.0826427 0.2087288 0.2445786 0.2568585 0.4371991 0.4613252 0.4815000 0.4967786 0.4980669 0.5107227 0.5148094 0.5298339 0.5382777 0.5546864 0.5645027 0.7129384 0.7737630 0.8292064 0.8740129 0.9158550 0.9593170 0.9969692 1.0194753 1.0335747 1.0891123 1.1348717 1.2299814 1.2318285 1.2499433 1.2900979 1.3812202 1.3860804 1.4053464 1.4373174 1.4390442 1.4746859 1.4935504 1.4954038 1.5411256 1.5628368 1.7001608 1.7101134 1.7103703 1.7204046 1.7265089 1.7624582 1.8693231 1.9051256 1.9483438 1.9502694 1.9776097 1.9841417 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 95 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21486 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140941 -6.5140590 -6.5140514 -6.5119932 -6.5119880 -6.5116884 -6.5116714 -6.5045870 -6.5045865 -6.5045625 -6.5044665 -5.7619232 -5.7619185 -3.3037089 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565210 -1.5164558 -1.5159378 -1.5103118 -1.5100588 -1.5089429 -1.5078329 -1.5056505 -1.5049138 -1.5036915 -1.5033941 -1.5028585 -1.5021029 -1.5020332 -1.5019703 -1.5012497 -1.5010880 -1.4995380 -1.4989021 -1.4971568 -1.4964162 -0.3091077 -0.1552947 -0.0970747 -0.0826692 0.2085545 0.2450912 0.2564474 0.4375407 0.4613644 0.4818298 0.4967856 0.4980847 0.5106905 0.5147852 0.5298762 0.5382288 0.5546840 0.5645641 0.7131103 0.7739781 0.8286402 0.8739734 0.9158500 0.9593498 0.9965987 1.0194295 1.0336642 1.0884815 1.1349359 1.2290540 1.2313082 1.2495175 1.2901233 1.3814555 1.3863500 1.4058712 1.4377558 1.4389394 1.4742993 1.4937572 1.4952332 1.5414680 1.5637319 1.7006844 1.7107830 1.7109155 1.7207370 1.7275159 1.7634789 1.8684853 1.9047951 1.9475967 1.9495515 1.9776833 1.9841958 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 95 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21586 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140940 -6.5140591 -6.5140515 -6.5119932 -6.5119881 -6.5116884 -6.5116714 -6.5045869 -6.5045865 -6.5045624 -6.5044666 -5.7619232 -5.7619185 -3.3037089 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565210 -1.5164550 -1.5159389 -1.5103117 -1.5100588 -1.5089415 -1.5078347 -1.5056493 -1.5049148 -1.5036924 -1.5033961 -1.5028562 -1.5021029 -1.5020327 -1.5019704 -1.5012497 -1.5010884 -1.4995370 -1.4989049 -1.4971541 -1.4964171 -0.3089724 -0.1555856 -0.0970246 -0.0826950 0.2083780 0.2456077 0.2560371 0.4378822 0.4614036 0.4821572 0.4967926 0.4981027 0.5106581 0.5147609 0.5299187 0.5381796 0.5546818 0.5646259 0.7132834 0.7741940 0.8280752 0.8739335 0.9158447 0.9593813 0.9962290 1.0193834 1.0337545 1.0878505 1.1350001 1.2281260 1.2307872 1.2490932 1.2901510 1.3816889 1.3866179 1.4063880 1.4381958 1.4388451 1.4739135 1.4939678 1.4950625 1.5418055 1.5646357 1.7012092 1.7114530 1.7114595 1.7210633 1.7285228 1.7645027 1.8676499 1.9044620 1.9468542 1.9488312 1.9777603 1.9842500 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 95 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)) : 0.180 2696.254 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.21687 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5140940 -6.5140591 -6.5140515 -6.5119933 -6.5119881 -6.5116884 -6.5116714 -6.5045869 -6.5045865 -6.5045623 -6.5044667 -5.7619232 -5.7619185 -3.3037089 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565211 -1.5164542 -1.5159400 -1.5103116 -1.5100588 -1.5089400 -1.5078364 -1.5056480 -1.5049158 -1.5036932 -1.5033980 -1.5028539 -1.5021028 -1.5020323 -1.5019706 -1.5012498 -1.5010888 -1.4995359 -1.4989078 -1.4971513 -1.4964179 -0.3088365 -0.1558775 -0.0969743 -0.0827202 0.2081995 0.2461280 0.2556275 0.4382233 0.4614426 0.4824822 0.4967997 0.4981207 0.5106257 0.5147365 0.5299612 0.5381302 0.5546797 0.5646881 0.7134576 0.7744108 0.8275116 0.8738931 0.9158390 0.9594115 0.9958603 1.0193371 1.0338456 1.0872194 1.1350643 1.2271976 1.2302655 1.2486703 1.2901807 1.3819203 1.3868841 1.4068960 1.4386374 1.4387621 1.4735286 1.4941824 1.4948917 1.5421385 1.5655478 1.7017353 1.7120022 1.7121233 1.7213835 1.7295293 1.7655294 1.8668169 1.9041264 1.9461167 1.9481090 1.9778406 1.9843042 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.383 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.21787 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140939 -6.5140591 -6.5140516 -6.5119933 -6.5119881 -6.5116884 -6.5116714 -6.5045869 -6.5045865 -6.5045623 -6.5044668 -5.7619232 -5.7619185 -3.3037088 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565211 -1.5164534 -1.5159411 -1.5103116 -1.5100588 -1.5089385 -1.5078382 -1.5056467 -1.5049168 -1.5036941 -1.5034000 -1.5028516 -1.5021028 -1.5020319 -1.5019707 -1.5012499 -1.5010892 -1.4995348 -1.4989107 -1.4971486 -1.4964188 -0.3087000 -0.1561704 -0.0969238 -0.0827448 0.2080192 0.2466519 0.2552186 0.4385643 0.4614815 0.4828048 0.4968069 0.4981387 0.5105933 0.5147120 0.5300039 0.5380804 0.5546778 0.5647508 0.7136331 0.7746285 0.8269493 0.8738521 0.9158329 0.9594404 0.9954926 1.0192906 1.0339375 1.0865882 1.1351286 1.2262688 1.2297431 1.2482487 1.2902125 1.3821496 1.3871486 1.4073944 1.4386910 1.4390806 1.4731445 1.4944008 1.4947208 1.5424675 1.5664676 1.7022626 1.7125436 1.7127940 1.7216980 1.7305353 1.7665587 1.8659864 1.9037882 1.9453841 1.9473849 1.9779240 1.9843584 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1797.503 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.21888 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140939 -6.5140592 -6.5140516 -6.5119933 -6.5119881 -6.5116884 -6.5116714 -6.5045868 -6.5045865 -6.5045622 -6.5044669 -5.7619232 -5.7619186 -3.3037088 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565211 -1.5164526 -1.5159422 -1.5103115 -1.5100588 -1.5089370 -1.5078399 -1.5056454 -1.5049178 -1.5036949 -1.5034019 -1.5028492 -1.5021027 -1.5020315 -1.5019708 -1.5012499 -1.5010897 -1.4995337 -1.4989135 -1.4971459 -1.4964196 -0.3085629 -0.1564641 -0.0968732 -0.0827689 0.2078372 0.2471793 0.2548105 0.4389050 0.4615203 0.4831248 0.4968141 0.4981569 0.5105608 0.5146875 0.5300467 0.5380304 0.5546760 0.5648140 0.7138098 0.7748471 0.8263885 0.8738107 0.9158263 0.9594678 0.9951260 1.0192439 1.0340301 1.0859570 1.1351930 1.2253398 1.2292201 1.2478287 1.2902464 1.3823770 1.3874115 1.4078826 1.4386328 1.4395253 1.4727613 1.4945498 1.4946231 1.5427930 1.5673949 1.7027911 1.7130837 1.7134650 1.7220069 1.7315408 1.7675901 1.8651584 1.9034472 1.9446568 1.9466592 1.9780104 1.9844127 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.21988 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5140938 -6.5140592 -6.5140517 -6.5119933 -6.5119881 -6.5116884 -6.5116714 -6.5045868 -6.5045865 -6.5045621 -6.5044671 -5.7619232 -5.7619186 -3.3037088 -3.3036986 -3.2772275 -3.2772275 -3.2565225 -3.2565211 -1.5164518 -1.5159433 -1.5103114 -1.5100588 -1.5089355 -1.5078417 -1.5056441 -1.5049189 -1.5036957 -1.5034039 -1.5028469 -1.5021027 -1.5020311 -1.5019709 -1.5012500 -1.5010901 -1.4995326 -1.4989163 -1.4971431 -1.4964204 -0.3084251 -0.1567588 -0.0968225 -0.0827923 0.2076535 0.2477100 0.2544031 0.4392454 0.4615590 0.4834424 0.4968213 0.4981751 0.5105282 0.5146628 0.5300896 0.5379801 0.5546743 0.5648775 0.7139877 0.7750665 0.8258290 0.8737688 0.9158193 0.9594938 0.9947605 1.0191968 1.0341236 1.0853257 1.1352574 1.2244105 1.2286964 1.2474100 1.2902821 1.3826023 1.3876727 1.4083596 1.4385882 1.4399716 1.4723790 1.4943787 1.4948494 1.5431152 1.5683290 1.7033209 1.7136224 1.7141365 1.7223104 1.7325457 1.7686236 1.8643332 1.9031036 1.9439350 1.9459322 1.9780994 1.9844669 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22088 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140938 -6.5140593 -6.5140518 -6.5119934 -6.5119881 -6.5116883 -6.5116715 -6.5045868 -6.5045865 -6.5045620 -6.5044672 -5.7619232 -5.7619186 -3.3037088 -3.3036986 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164510 -1.5159444 -1.5103114 -1.5100588 -1.5089340 -1.5078435 -1.5056428 -1.5049199 -1.5036966 -1.5034058 -1.5028446 -1.5021026 -1.5020307 -1.5019711 -1.5012501 -1.5010905 -1.4995316 -1.4989192 -1.4971404 -1.4964213 -0.3082867 -0.1570545 -0.0967717 -0.0828152 0.2074683 0.2482440 0.2539964 0.4395856 0.4615975 0.4837575 0.4968286 0.4981934 0.5104956 0.5146381 0.5301326 0.5379295 0.5546728 0.5649416 0.7141668 0.7752868 0.8252711 0.8737263 0.9158119 0.9595183 0.9943962 1.0191496 1.0342178 1.0846945 1.1353218 1.2234811 1.2281721 1.2469929 1.2903198 1.3828255 1.3879321 1.4088246 1.4385580 1.4404194 1.4719975 1.4942075 1.4950796 1.5434345 1.5692697 1.7038519 1.7141598 1.7148083 1.7226086 1.7335497 1.7696587 1.8635108 1.9027570 1.9432187 1.9452040 1.9781910 1.9845212 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.22189 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140937 -6.5140593 -6.5140518 -6.5119934 -6.5119881 -6.5116883 -6.5116715 -6.5045867 -6.5045865 -6.5045620 -6.5044673 -5.7619232 -5.7619186 -3.3037088 -3.3036986 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164502 -1.5159455 -1.5103113 -1.5100588 -1.5089325 -1.5078452 -1.5056415 -1.5049209 -1.5036974 -1.5034078 -1.5028423 -1.5021026 -1.5020303 -1.5019712 -1.5012501 -1.5010909 -1.4995305 -1.4989220 -1.4971377 -1.4964221 -0.3081478 -0.1573510 -0.0967207 -0.0828374 0.2072818 0.2487811 0.2535905 0.4399255 0.4616360 0.4840701 0.4968360 0.4982118 0.5104629 0.5146133 0.5301757 0.5378787 0.5546714 0.5650060 0.7143471 0.7755081 0.8247146 0.8736834 0.9158040 0.9595412 0.9940332 1.0191021 1.0343129 1.0840632 1.1353863 1.2225516 1.2276471 1.2465771 1.2903592 1.3830467 1.3881898 1.4092769 1.4385431 1.4408688 1.4716169 1.4940362 1.4953138 1.5437513 1.5702166 1.7043842 1.7146958 1.7154806 1.7229016 1.7345527 1.7706952 1.8626913 1.9024076 1.9425082 1.9444749 1.9782850 1.9845755 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22289 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5140937 -6.5140593 -6.5140519 -6.5119934 -6.5119881 -6.5116883 -6.5116715 -6.5045867 -6.5045865 -6.5045619 -6.5044674 -5.7619232 -5.7619186 -3.3037088 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164494 -1.5159466 -1.5103112 -1.5100588 -1.5089310 -1.5078470 -1.5056402 -1.5049219 -1.5036982 -1.5034097 -1.5028399 -1.5021025 -1.5020299 -1.5019714 -1.5012502 -1.5010913 -1.4995294 -1.4989248 -1.4971350 -1.4964230 -0.3080082 -0.1576484 -0.0966696 -0.0828591 0.2070939 0.2493213 0.2531853 0.4402651 0.4616743 0.4843801 0.4968433 0.4982302 0.5104301 0.5145884 0.5302188 0.5378275 0.5546701 0.5650708 0.7145286 0.7757301 0.8241597 0.8736400 0.9157957 0.9595624 0.9936716 1.0190543 1.0344088 1.0834321 1.1354507 1.2216221 1.2271216 1.2461629 1.2904005 1.3832658 1.3884457 1.4097156 1.4385443 1.4413198 1.4712371 1.4938649 1.4955518 1.5440659 1.5711694 1.7049176 1.7152303 1.7161533 1.7231897 1.7355547 1.7717329 1.8618749 1.9020552 1.9418037 1.9437449 1.9783813 1.9846298 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22390 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5140936 -6.5140594 -6.5140519 -6.5119934 -6.5119882 -6.5116883 -6.5116715 -6.5045867 -6.5045865 -6.5045618 -6.5044675 -5.7619232 -5.7619186 -3.3037088 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164485 -1.5159477 -1.5103111 -1.5100588 -1.5089295 -1.5078488 -1.5056389 -1.5049230 -1.5036990 -1.5034116 -1.5028376 -1.5021024 -1.5020294 -1.5019715 -1.5012502 -1.5010918 -1.4995283 -1.4989276 -1.4971323 -1.4964238 -0.3078679 -0.1579467 -0.0966184 -0.0828803 0.2069049 0.2498644 0.2527808 0.4406044 0.4617125 0.4846876 0.4968508 0.4982487 0.5103973 0.5145635 0.5302620 0.5377761 0.5546690 0.5651361 0.7147113 0.7759531 0.8236063 0.8735960 0.9157869 0.9595818 0.9933115 1.0190064 1.0345054 1.0828010 1.1355152 1.2206928 1.2265955 1.2457501 1.2904435 1.3834828 1.3886999 1.4101398 1.4385625 1.4417722 1.4708582 1.4936934 1.4957939 1.5443784 1.5721278 1.7054523 1.7157634 1.7168264 1.7234729 1.7365555 1.7727715 1.8610616 1.9016998 1.9411053 1.9430143 1.9784798 1.9846840 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.22490 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140936 -6.5140594 -6.5140520 -6.5119935 -6.5119882 -6.5116883 -6.5116715 -6.5045866 -6.5045865 -6.5045617 -6.5044676 -5.7619232 -5.7619186 -3.3037088 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164477 -1.5159489 -1.5103111 -1.5100588 -1.5089279 -1.5078506 -1.5056375 -1.5049240 -1.5036999 -1.5034136 -1.5028352 -1.5021024 -1.5020290 -1.5019716 -1.5012503 -1.5010922 -1.4995272 -1.4989304 -1.4971296 -1.4964247 -0.3077271 -0.1582459 -0.0965670 -0.0829008 0.2067148 0.2504103 0.2523772 0.4409433 0.4617506 0.4849926 0.4968582 0.4982673 0.5103644 0.5145384 0.5303053 0.5377244 0.5546680 0.5652018 0.7148953 0.7761769 0.8230546 0.8735515 0.9157776 0.9595995 0.9929528 1.0189581 1.0346029 1.0821700 1.1355797 1.2197635 1.2260688 1.2453388 1.2904882 1.3836977 1.3889521 1.4105488 1.4385985 1.4422262 1.4704802 1.4935219 1.4960399 1.5446893 1.5730915 1.7059881 1.7162949 1.7174999 1.7237514 1.7375548 1.7738108 1.8602516 1.9013412 1.9404134 1.9422831 1.9785804 1.9847383 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22590 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140935 -6.5140594 -6.5140521 -6.5119935 -6.5119882 -6.5116882 -6.5116715 -6.5045866 -6.5045865 -6.5045617 -6.5044677 -5.7619232 -5.7619186 -3.3037088 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164469 -1.5159500 -1.5103110 -1.5100588 -1.5089264 -1.5078523 -1.5056362 -1.5049250 -1.5037007 -1.5034155 -1.5028329 -1.5021023 -1.5020286 -1.5019718 -1.5012503 -1.5010926 -1.4995261 -1.4989331 -1.4971269 -1.4964255 -0.3075857 -0.1585460 -0.0965155 -0.0829208 0.2065236 0.2509591 0.2519742 0.4412820 0.4617886 0.4852949 0.4968658 0.4982859 0.5103315 0.5145133 0.5303486 0.5376725 0.5546671 0.5652678 0.7150805 0.7764016 0.8225045 0.8735066 0.9157679 0.9596152 0.9925958 1.0189097 1.0347012 1.0815391 1.1356441 1.2188345 1.2255415 1.2449290 1.2905345 1.3839105 1.3892025 1.4109418 1.4386531 1.4426818 1.4701031 1.4933503 1.4962899 1.5449986 1.5740603 1.7065251 1.7168249 1.7181738 1.7240253 1.7385526 1.7748504 1.8594451 1.9009794 1.9397280 1.9415516 1.9786829 1.9847925 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22691 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5140935 -6.5140595 -6.5140521 -6.5119935 -6.5119882 -6.5116882 -6.5116715 -6.5045866 -6.5045865 -6.5045616 -6.5044679 -5.7619232 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164460 -1.5159511 -1.5103109 -1.5100588 -1.5089249 -1.5078541 -1.5056348 -1.5049261 -1.5037015 -1.5034175 -1.5028306 -1.5021022 -1.5020282 -1.5019719 -1.5012504 -1.5010931 -1.4995250 -1.4989359 -1.4971242 -1.4964264 -0.3074436 -0.1588469 -0.0964639 -0.0829403 0.2063315 0.2515104 0.2515721 0.4416203 0.4618264 0.4855947 0.4968733 0.4983047 0.5102986 0.5144881 0.5303920 0.5376202 0.5546664 0.5653343 0.7152669 0.7766272 0.8219561 0.8734610 0.9157576 0.9596290 0.9922405 1.0188609 1.0348003 1.0809085 1.1357085 1.2179058 1.2250137 1.2445207 1.2905824 1.3841211 1.3894510 1.4113180 1.4387271 1.4431388 1.4697268 1.4931786 1.4965439 1.5453066 1.5750339 1.7070634 1.7173534 1.7188482 1.7242946 1.7395487 1.7758902 1.8586422 1.9006144 1.9390494 1.9408198 1.9787873 1.9848467 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1866.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22791 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140934 -6.5140595 -6.5140522 -6.5119936 -6.5119882 -6.5116882 -6.5116715 -6.5045865 -6.5045865 -6.5045615 -6.5044680 -5.7619232 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164452 -1.5159522 -1.5103109 -1.5100588 -1.5089233 -1.5078559 -1.5056335 -1.5049271 -1.5037023 -1.5034194 -1.5028282 -1.5021022 -1.5020277 -1.5019721 -1.5012504 -1.5010935 -1.4995239 -1.4989387 -1.4971215 -1.4964272 -0.3073009 -0.1591486 -0.0964122 -0.0829592 0.2061385 0.2511707 0.2520644 0.4419582 0.4618641 0.4858920 0.4968809 0.4983235 0.5102655 0.5144629 0.5304353 0.5375677 0.5546658 0.5654011 0.7154545 0.7768536 0.8214095 0.8734150 0.9157468 0.9596407 0.9918870 1.0188120 1.0349002 1.0802780 1.1357728 1.2169774 1.2244853 1.2441138 1.2906319 1.3843297 1.3896975 1.4116767 1.4388212 1.4435974 1.4693514 1.4930069 1.4968019 1.5456136 1.5760122 1.7076028 1.7178802 1.7195230 1.7245595 1.7405429 1.7769300 1.8578429 1.9002461 1.9383778 1.9400879 1.9788936 1.9849009 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4549.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22892 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140934 -6.5140596 -6.5140522 -6.5119936 -6.5119882 -6.5116882 -6.5116715 -6.5045865 -6.5045865 -6.5045614 -6.5044681 -5.7619232 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164444 -1.5159533 -1.5103108 -1.5100587 -1.5089218 -1.5078577 -1.5056321 -1.5049282 -1.5037031 -1.5034213 -1.5028259 -1.5021021 -1.5020273 -1.5019722 -1.5012505 -1.5010939 -1.4995228 -1.4989414 -1.4971188 -1.4964281 -0.3071576 -0.1594511 -0.0963603 -0.0829776 0.2059447 0.2507701 0.2526209 0.4422958 0.4619016 0.4861866 0.4968886 0.4983423 0.5102325 0.5144375 0.5304787 0.5375149 0.5546654 0.5654683 0.7156434 0.7770810 0.8208646 0.8733685 0.9157355 0.9596503 0.9915353 1.0187628 1.0350010 1.0796477 1.1358371 1.2160494 1.2239565 1.2437085 1.2906829 1.3845361 1.3899420 1.4120173 1.4389362 1.4440575 1.4689769 1.4928351 1.4970639 1.5459196 1.5769948 1.7081434 1.7184053 1.7201983 1.7248200 1.7415351 1.7779693 1.8570476 1.8998743 1.9377134 1.9393561 1.9790016 1.9849550 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.22992 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140933 -6.5140596 -6.5140523 -6.5119936 -6.5119882 -6.5116882 -6.5116715 -6.5045865 -6.5045865 -6.5045614 -6.5044682 -5.7619232 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164435 -1.5159544 -1.5103107 -1.5100587 -1.5089202 -1.5078595 -1.5056308 -1.5049292 -1.5037039 -1.5034232 -1.5028235 -1.5021020 -1.5020269 -1.5019724 -1.5012505 -1.5010943 -1.4995217 -1.4989441 -1.4971161 -1.4964289 -0.3070137 -0.1597545 -0.0963084 -0.0829954 0.2057502 0.2503702 0.2531799 0.4426330 0.4619390 0.4864786 0.4968963 0.4983613 0.5101993 0.5144121 0.5305222 0.5374618 0.5546651 0.5655359 0.7158336 0.7773091 0.8203215 0.8733214 0.9157237 0.9596576 0.9911857 1.0187133 1.0351026 1.0790177 1.1359014 1.2151219 1.2234272 1.2433047 1.2907355 1.3847403 1.3901845 1.4123392 1.4390725 1.4445191 1.4686033 1.4926632 1.4973298 1.5462249 1.5779817 1.7086851 1.7189288 1.7208740 1.7250763 1.7425250 1.7790082 1.8562564 1.8994992 1.9370565 1.9386243 1.9791112 1.9850091 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) : 0.1 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23092 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141080 -6.5140933 -6.5140596 -6.5140524 -6.5119936 -6.5119882 -6.5116882 -6.5116715 -6.5045865 -6.5045864 -6.5045613 -6.5044683 -5.7619231 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164426 -1.5159556 -1.5103106 -1.5100587 -1.5089187 -1.5078614 -1.5056294 -1.5049303 -1.5037047 -1.5034252 -1.5028211 -1.5021019 -1.5020265 -1.5019726 -1.5012506 -1.5010948 -1.4995206 -1.4989469 -1.4971135 -1.4964297 -0.3068692 -0.1600587 -0.0962563 -0.0830127 0.2055550 0.2499712 0.2537413 0.4429699 0.4619763 0.4867680 0.4969040 0.4983803 0.5101662 0.5143866 0.5305656 0.5374085 0.5546650 0.5656038 0.7160250 0.7775382 0.8197803 0.8732738 0.9157113 0.9596626 0.9908381 1.0186636 1.0352050 1.0783880 1.1359655 1.2141949 1.2228974 1.2429023 1.2907894 1.3849424 1.3904247 1.4126420 1.4392309 1.4449822 1.4682306 1.4924913 1.4975998 1.5465295 1.5789726 1.7092280 1.7194506 1.7215502 1.7253284 1.7435125 1.7800462 1.8554694 1.8991205 1.9364072 1.9378927 1.9792224 1.9850631 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23193 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141080 -6.5140932 -6.5140597 -6.5140524 -6.5119937 -6.5119882 -6.5116881 -6.5116716 -6.5045865 -6.5045864 -6.5045612 -6.5044684 -5.7619231 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772275 -3.2565224 -3.2565211 -1.5164418 -1.5159567 -1.5103105 -1.5100587 -1.5089171 -1.5078632 -1.5056280 -1.5049313 -1.5037054 -1.5034271 -1.5028188 -1.5021019 -1.5020260 -1.5019727 -1.5012506 -1.5010952 -1.4995195 -1.4989496 -1.4971108 -1.4964306 -0.3067241 -0.1603637 -0.0962041 -0.0830295 0.2053593 0.2495729 0.2543050 0.4433063 0.4620134 0.4870547 0.4969119 0.4983993 0.5101330 0.5143610 0.5306090 0.5373549 0.5546650 0.5656720 0.7162176 0.7777681 0.8192410 0.8732256 0.9156984 0.9596652 0.9904928 1.0186136 1.0353082 1.0777586 1.1360296 1.2132684 1.2223671 1.2425015 1.2908449 1.3851424 1.3906628 1.4129251 1.4394116 1.4454468 1.4678588 1.4923193 1.4978738 1.5468337 1.5799674 1.7097721 1.7199706 1.7222268 1.7255764 1.7444974 1.7810831 1.8546868 1.8987382 1.9357657 1.9371614 1.9793352 1.9851170 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23293 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140932 -6.5140597 -6.5140525 -6.5119937 -6.5119882 -6.5116881 -6.5116716 -6.5045865 -6.5045864 -6.5045611 -6.5044685 -5.7619231 -5.7619186 -3.3037087 -3.3036987 -3.2772276 -3.2772274 -3.2565224 -3.2565211 -1.5164409 -1.5159578 -1.5103105 -1.5100587 -1.5089156 -1.5078650 -1.5056267 -1.5049324 -1.5037062 -1.5034290 -1.5028164 -1.5021018 -1.5020256 -1.5019729 -1.5012506 -1.5010956 -1.4995184 -1.4989523 -1.4971081 -1.4964314 -0.3065783 -0.1606695 -0.0961517 -0.0830457 0.2051630 0.2491754 0.2548709 0.4436424 0.4620503 0.4873389 0.4969197 0.4984185 0.5100997 0.5143353 0.5306523 0.5373010 0.5546651 0.5657406 0.7164115 0.7779988 0.8187036 0.8731769 0.9156849 0.9596652 0.9901497 1.0185635 1.0354123 1.0771295 1.1360935 1.2123426 1.2218364 1.2421021 1.2909017 1.3853402 1.3908987 1.4131885 1.4396151 1.4459129 1.4674879 1.4921473 1.4981518 1.5471376 1.5809660 1.7103173 1.7204888 1.7229038 1.7258203 1.7454794 1.7821188 1.8539089 1.8983524 1.9351323 1.9364306 1.9794494 1.9851709 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23394 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5140931 -6.5140597 -6.5140525 -6.5119937 -6.5119883 -6.5116881 -6.5116716 -6.5045866 -6.5045863 -6.5045610 -6.5044687 -5.7619231 -5.7619186 -3.3037087 -3.3036988 -3.2772276 -3.2772274 -3.2565224 -3.2565211 -1.5164401 -1.5159589 -1.5103104 -1.5100587 -1.5089140 -1.5078668 -1.5056253 -1.5049334 -1.5037070 -1.5034309 -1.5028141 -1.5021017 -1.5020252 -1.5019731 -1.5012507 -1.5010960 -1.4995173 -1.4989550 -1.4971055 -1.4964323 -0.3064320 -0.1609760 -0.0960993 -0.0830614 0.2049662 0.2487787 0.2554391 0.4439780 0.4620871 0.4876203 0.4969276 0.4984377 0.5100664 0.5143096 0.5306957 0.5372469 0.5546654 0.5658095 0.7166066 0.7782304 0.8181681 0.8731277 0.9156708 0.9596626 0.9898091 1.0185130 1.0355172 1.0765008 1.1361573 1.2114174 1.2213053 1.2417042 1.2909599 1.3855358 1.3911322 1.4134318 1.4398416 1.4463805 1.4671178 1.4919752 1.4984338 1.5474412 1.5819681 1.7108636 1.7210051 1.7235813 1.7260603 1.7464583 1.7831530 1.8531359 1.8979629 1.9345072 1.9357002 1.9795651 1.9852247 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23494 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5140930 -6.5140598 -6.5140526 -6.5119937 -6.5119883 -6.5116881 -6.5116716 -6.5045866 -6.5045863 -6.5045609 -6.5044688 -5.7619231 -5.7619186 -3.3037086 -3.3036988 -3.2772276 -3.2772274 -3.2565224 -3.2565211 -1.5164392 -1.5159601 -1.5103103 -1.5100586 -1.5089124 -1.5078687 -1.5056239 -1.5049345 -1.5037078 -1.5034328 -1.5028117 -1.5021016 -1.5020247 -1.5019732 -1.5012507 -1.5010965 -1.4995162 -1.4989577 -1.4971028 -1.4964331 -0.3062850 -0.1612833 -0.0960467 -0.0830767 0.2047689 0.2483829 0.2560094 0.4443133 0.4621237 0.4878992 0.4969355 0.4984570 0.5100330 0.5142837 0.5307390 0.5371925 0.5546658 0.5658787 0.7168030 0.7784629 0.8176347 0.8730779 0.9156562 0.9596573 0.9894709 1.0184623 1.0356229 1.0758724 1.1362210 1.2104930 1.2207737 1.2413078 1.2910195 1.3857293 1.3913632 1.4136551 1.4400911 1.4468496 1.4667487 1.4918031 1.4987198 1.5477447 1.5829737 1.7114111 1.7215196 1.7242592 1.7262963 1.7474339 1.7841854 1.8523679 1.8975697 1.9338906 1.9349705 1.9796822 1.9852784 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23594 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5140930 -6.5140598 -6.5140527 -6.5119938 -6.5119883 -6.5116881 -6.5116716 -6.5045866 -6.5045863 -6.5045609 -6.5044689 -5.7619231 -5.7619186 -3.3037086 -3.3036988 -3.2772276 -3.2772274 -3.2565224 -3.2565211 -1.5164383 -1.5159612 -1.5103102 -1.5100586 -1.5089108 -1.5078705 -1.5056225 -1.5049356 -1.5037085 -1.5034347 -1.5028093 -1.5021015 -1.5020243 -1.5019734 -1.5012507 -1.5010969 -1.4995151 -1.4989603 -1.4971002 -1.4964340 -0.3061374 -0.1615914 -0.0959941 -0.0830914 0.2045713 0.2479878 0.2565818 0.4446481 0.4621601 0.4881754 0.4969435 0.4984763 0.5099996 0.5142579 0.5307822 0.5371378 0.5546664 0.5659483 0.7170006 0.7786963 0.8171032 0.8730276 0.9156409 0.9596491 0.9891354 1.0184114 1.0357295 1.0752445 1.1362845 1.2095694 1.2202418 1.2409129 1.2910803 1.3859205 1.3915918 1.4138583 1.4403637 1.4473202 1.4663804 1.4916309 1.4990098 1.5480483 1.5839827 1.7119597 1.7220321 1.7249376 1.7265284 1.7484059 1.7852157 1.8516053 1.8971728 1.9332826 1.9342414 1.9798006 1.9853320 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2022.191 Mflops Seclr4(Backtransform (CPU)) : 0.020 605.383 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23695 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140929 -6.5140599 -6.5140527 -6.5119938 -6.5119883 -6.5116880 -6.5116716 -6.5045866 -6.5045863 -6.5045608 -6.5044690 -5.7619231 -5.7619187 -3.3037086 -3.3036988 -3.2772277 -3.2772274 -3.2565224 -3.2565211 -1.5164374 -1.5159623 -1.5103101 -1.5100586 -1.5089092 -1.5078723 -1.5056211 -1.5049367 -1.5037093 -1.5034366 -1.5028070 -1.5021014 -1.5020239 -1.5019736 -1.5012507 -1.5010973 -1.4995140 -1.4989630 -1.4970976 -1.4964348 -0.3059892 -0.1619002 -0.0959413 -0.0831056 0.2043734 0.2475935 0.2571563 0.4449824 0.4621964 0.4884489 0.4969516 0.4984958 0.5099662 0.5142319 0.5308254 0.5370829 0.5546671 0.5660180 0.7171995 0.7789304 0.8165739 0.8729767 0.9156250 0.9596379 0.9888027 1.0183602 1.0358370 1.0746171 1.1363478 1.2086466 1.2197096 1.2405195 1.2911425 1.3861096 1.3918178 1.4140418 1.4406593 1.4477922 1.4660131 1.4914587 1.4993039 1.5483518 1.5849949 1.7125094 1.7225427 1.7256164 1.7267568 1.7493740 1.7862439 1.8508483 1.8967722 1.9326837 1.9335131 1.9799204 1.9853855 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23795 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140929 -6.5140599 -6.5140528 -6.5119938 -6.5119883 -6.5116880 -6.5116716 -6.5045866 -6.5045862 -6.5045607 -6.5044691 -5.7619231 -5.7619187 -3.3037086 -3.3036988 -3.2772277 -3.2772274 -3.2565224 -3.2565211 -1.5164365 -1.5159635 -1.5103100 -1.5100586 -1.5089076 -1.5078742 -1.5056197 -1.5049377 -1.5037100 -1.5034386 -1.5028046 -1.5021013 -1.5020234 -1.5019738 -1.5012507 -1.5010978 -1.4995129 -1.4989657 -1.4970949 -1.4964357 -0.3058404 -0.1622097 -0.0958884 -0.0831193 0.2041752 0.2472000 0.2577328 0.4453163 0.4622325 0.4887197 0.4969597 0.4985152 0.5099327 0.5142058 0.5308685 0.5370277 0.5546679 0.5660881 0.7173997 0.7791655 0.8160466 0.8729253 0.9156085 0.9596236 0.9884729 1.0183088 1.0359452 1.0739901 1.1364109 1.2077248 1.2191769 1.2401276 1.2912060 1.3862966 1.3920411 1.4142058 1.4409777 1.4482657 1.4656467 1.4912865 1.4996019 1.5486556 1.5860102 1.7130603 1.7230513 1.7262957 1.7269813 1.7503381 1.7872695 1.8500971 1.8963679 1.9320938 1.9327856 1.9800414 1.9854389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23896 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140895 -6.5140567 -6.5140527 -6.5119926 -6.5119876 -6.5116854 -6.5116714 -6.5045862 -6.5045859 -6.5045513 -6.5044679 -5.7619231 -5.7619186 -3.3037086 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164355 -1.5159644 -1.5103088 -1.5100585 -1.5088769 -1.5078454 -1.5056048 -1.5048982 -1.5037074 -1.5034309 -1.5027778 -1.5020531 -1.5020003 -1.5019460 -1.5012507 -1.5009726 -1.4994921 -1.4989449 -1.4970370 -1.4964254 -0.3056909 -0.1625199 -0.0958350 -0.0831326 0.2039768 0.2468075 0.2583117 0.4456505 0.4622705 0.4889885 0.4969678 0.4985365 0.5099052 0.5141916 0.5309146 0.5369728 0.5546699 0.5661587 0.7176012 0.7794017 0.8155216 0.8728735 0.9155914 0.9596069 0.9881469 1.0182580 1.0360551 1.0733641 1.1364738 1.2068038 1.2186713 1.2397372 1.2912731 1.3865000 1.3922640 1.4143520 1.4413193 1.4487462 1.4653193 1.4911253 1.4999071 1.5489612 1.5870330 1.7136135 1.7235891 1.7269757 1.7272026 1.7513077 1.7883061 1.8493528 1.8959610 1.9315239 1.9320649 1.9801664 1.9856884 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.23996 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140894 -6.5140568 -6.5140528 -6.5119926 -6.5119876 -6.5116854 -6.5116714 -6.5045862 -6.5045859 -6.5045512 -6.5044680 -5.7619231 -5.7619186 -3.3037086 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164346 -1.5159656 -1.5103087 -1.5100585 -1.5088752 -1.5078473 -1.5056034 -1.5048995 -1.5037082 -1.5034327 -1.5027755 -1.5020531 -1.5019999 -1.5019463 -1.5012507 -1.5009733 -1.4994911 -1.4989475 -1.4970343 -1.4964262 -0.3055409 -0.1628309 -0.0957819 -0.0831453 0.2037781 0.2464157 0.2588921 0.4459835 0.4623062 0.4892540 0.4969760 0.4985561 0.5098716 0.5141654 0.5309575 0.5369171 0.5546710 0.5662292 0.7178039 0.7796384 0.8149987 0.8728210 0.9155736 0.9595861 0.9878232 1.0182061 1.0361651 1.0727382 1.1365364 1.2058839 1.2181380 1.2393482 1.2913390 1.3866825 1.3924817 1.4144784 1.4416821 1.4492227 1.4649545 1.4909530 1.5002132 1.5492655 1.5880543 1.7141665 1.7240936 1.7274196 1.7276558 1.7522626 1.7893259 1.8486143 1.8955491 1.9309529 1.9313395 1.9802899 1.9857405 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24096 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140894 -6.5140568 -6.5140529 -6.5119926 -6.5119876 -6.5116854 -6.5116714 -6.5045862 -6.5045859 -6.5045511 -6.5044681 -5.7619231 -5.7619186 -3.3037086 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164337 -1.5159667 -1.5103086 -1.5100585 -1.5088735 -1.5078491 -1.5056020 -1.5049008 -1.5037090 -1.5034346 -1.5027731 -1.5020530 -1.5019995 -1.5019466 -1.5012508 -1.5009740 -1.4994901 -1.4989501 -1.4970315 -1.4964271 -0.3053903 -0.1631426 -0.0957287 -0.0831576 0.2035793 0.2460247 0.2594743 0.4463160 0.4623417 0.4895169 0.4969842 0.4985758 0.5098380 0.5141391 0.5310003 0.5368612 0.5546723 0.5663000 0.7180079 0.7798760 0.8144781 0.8727679 0.9155551 0.9595618 0.9875028 1.0181540 1.0362759 1.0721128 1.1365988 1.2049650 1.2176044 1.2389607 1.2914062 1.3868628 1.3926964 1.4145868 1.4420664 1.4497005 1.4645907 1.4907807 1.5005234 1.5495702 1.5890784 1.7147207 1.7245960 1.7276330 1.7283363 1.7532125 1.7903423 1.8478826 1.8951336 1.9303917 1.9306151 1.9804146 1.9857925 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24197 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140893 -6.5140569 -6.5140529 -6.5119926 -6.5119876 -6.5116854 -6.5116714 -6.5045862 -6.5045859 -6.5045510 -6.5044682 -5.7619231 -5.7619186 -3.3037085 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164328 -1.5159678 -1.5103085 -1.5100584 -1.5088718 -1.5078509 -1.5056006 -1.5049020 -1.5037098 -1.5034364 -1.5027708 -1.5020529 -1.5019991 -1.5019469 -1.5012508 -1.5009747 -1.4994891 -1.4989527 -1.4970288 -1.4964280 -0.3052390 -0.1634549 -0.0956754 -0.0831694 0.2033803 0.2456345 0.2600583 0.4466480 0.4623770 0.4897770 0.4969925 0.4985956 0.5098043 0.5141127 0.5310430 0.5368049 0.5546737 0.5663710 0.7182131 0.7801145 0.8139596 0.8727142 0.9155360 0.9595340 0.9871858 1.0181016 1.0363876 1.0714881 1.1366609 1.2040473 1.2170705 1.2385746 1.2914746 1.3870409 1.3929080 1.4146780 1.4424716 1.4501798 1.4642278 1.4906084 1.5008375 1.5498753 1.5901052 1.7152760 1.7250963 1.7278426 1.7290173 1.7541569 1.7913553 1.8471580 1.8947144 1.9298404 1.9298920 1.9805404 1.9858442 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24297 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140893 -6.5140569 -6.5140530 -6.5119927 -6.5119876 -6.5116853 -6.5116714 -6.5045862 -6.5045858 -6.5045509 -6.5044684 -5.7619231 -5.7619186 -3.3037085 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164319 -1.5159690 -1.5103084 -1.5100584 -1.5088701 -1.5078527 -1.5055992 -1.5049033 -1.5037105 -1.5034383 -1.5027685 -1.5020529 -1.5019986 -1.5019472 -1.5012508 -1.5009753 -1.4994880 -1.4989553 -1.4970261 -1.4964289 -0.3050871 -0.1637680 -0.0956220 -0.0831808 0.2031812 0.2452452 0.2606441 0.4469796 0.4624121 0.4900345 0.4970008 0.4986154 0.5097706 0.5140863 0.5310855 0.5367485 0.5546753 0.5664422 0.7184197 0.7803538 0.8134435 0.8726600 0.9155162 0.9595025 0.9868723 1.0180489 1.0365002 1.0708639 1.1367227 1.2031306 1.2165364 1.2381899 1.2915441 1.3872168 1.3931163 1.4147527 1.4428971 1.4506606 1.4638659 1.4904360 1.5011556 1.5501810 1.5911348 1.7158323 1.7255943 1.7280487 1.7296986 1.7550956 1.7923643 1.8464409 1.8942917 1.9291701 1.9292993 1.9806674 1.9858959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24398 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140892 -6.5140569 -6.5140530 -6.5119927 -6.5119876 -6.5116853 -6.5116715 -6.5045862 -6.5045858 -6.5045508 -6.5044685 -5.7619231 -5.7619186 -3.3037085 -3.3036986 -3.2772276 -3.2772274 -3.2565223 -3.2565205 -1.5164310 -1.5159701 -1.5103083 -1.5100584 -1.5088684 -1.5078545 -1.5055978 -1.5049046 -1.5037113 -1.5034401 -1.5027661 -1.5020528 -1.5019982 -1.5019476 -1.5012508 -1.5009760 -1.4994870 -1.4989578 -1.4970234 -1.4964298 -0.3049346 -0.1640817 -0.0955685 -0.0831917 0.2029821 0.2448567 0.2612317 0.4473106 0.4624470 0.4902892 0.4970092 0.4986353 0.5097369 0.5140598 0.5311279 0.5366917 0.5546770 0.5665136 0.7186275 0.7805939 0.8129298 0.8726052 0.9154956 0.9594671 0.9865625 1.0179960 1.0366136 1.0702405 1.1367841 1.2022152 1.2160020 1.2378068 1.2916148 1.3873906 1.3933212 1.4148117 1.4433421 1.4511428 1.4635048 1.4902636 1.5014777 1.5504872 1.5921669 1.7163897 1.7260900 1.7282511 1.7303804 1.7560280 1.7933693 1.8457318 1.8938654 1.9284495 1.9287684 1.9807954 1.9859473 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24498 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140892 -6.5140570 -6.5140531 -6.5119927 -6.5119876 -6.5116853 -6.5116715 -6.5045862 -6.5045858 -6.5045508 -6.5044686 -5.7619231 -5.7619186 -3.3037085 -3.3036987 -3.2772277 -3.2772274 -3.2565223 -3.2565205 -1.5164301 -1.5159712 -1.5103082 -1.5100583 -1.5088667 -1.5078564 -1.5055964 -1.5049059 -1.5037121 -1.5034420 -1.5027638 -1.5020528 -1.5019978 -1.5019479 -1.5012508 -1.5009767 -1.4994860 -1.4989604 -1.4970206 -1.4964307 -0.3047815 -0.1643960 -0.0955149 -0.0832021 0.2027830 0.2444690 0.2618210 0.4476411 0.4624816 0.4905413 0.4970177 0.4986553 0.5097031 0.5140332 0.5311701 0.5366348 0.5546788 0.5665852 0.7188366 0.7808349 0.8124184 0.8725499 0.9154744 0.9594278 0.9862566 1.0179428 1.0367279 1.0696177 1.1368452 1.2013011 1.2154674 1.2374250 1.2916867 1.3875622 1.3935226 1.4148559 1.4438061 1.4516265 1.4631447 1.4900912 1.5018038 1.5507940 1.5932015 1.7169482 1.7265834 1.7284499 1.7310626 1.7569538 1.7943699 1.8450309 1.8934357 1.9277303 1.9282481 1.9809245 1.9859986 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24598 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140891 -6.5140570 -6.5140532 -6.5119927 -6.5119876 -6.5116853 -6.5116715 -6.5045862 -6.5045858 -6.5045507 -6.5044687 -5.7619231 -5.7619187 -3.3037085 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164292 -1.5159724 -1.5103081 -1.5100583 -1.5088649 -1.5078582 -1.5055950 -1.5049072 -1.5037128 -1.5034438 -1.5027615 -1.5020527 -1.5019974 -1.5019482 -1.5012508 -1.5009774 -1.4994850 -1.4989630 -1.4970179 -1.4964316 -0.3046278 -0.1647110 -0.0954612 -0.0832121 0.2025839 0.2440822 0.2624120 0.4479711 0.4625161 0.4907908 0.4970261 0.4986753 0.5096693 0.5140066 0.5312122 0.5365776 0.5546808 0.5666569 0.7190470 0.7810767 0.8119094 0.8724939 0.9154524 0.9593843 0.9859546 1.0178894 1.0368431 1.0689957 1.1369059 1.2003883 1.2149326 1.2370447 1.2917596 1.3877316 1.3937204 1.4148861 1.4442881 1.4521115 1.4627855 1.4899188 1.5021339 1.5511015 1.5942387 1.7175077 1.7270744 1.7286452 1.7317452 1.7578726 1.7953657 1.8443388 1.8930028 1.9270126 1.9277384 1.9810547 1.9860497 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24699 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140891 -6.5140571 -6.5140532 -6.5119928 -6.5119876 -6.5116853 -6.5116715 -6.5045862 -6.5045857 -6.5045506 -6.5044688 -5.7619230 -5.7619187 -3.3037085 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164282 -1.5159735 -1.5103080 -1.5100582 -1.5088632 -1.5078600 -1.5055935 -1.5049085 -1.5037136 -1.5034456 -1.5027591 -1.5020526 -1.5019969 -1.5019485 -1.5012507 -1.5009781 -1.4994840 -1.4989655 -1.4970152 -1.4964325 -0.3044735 -0.1650267 -0.0954074 -0.0832217 0.2023849 0.2436962 0.2630046 0.4483005 0.4625503 0.4910375 0.4970347 0.4986954 0.5096354 0.5139798 0.5312540 0.5365201 0.5546830 0.5667287 0.7192587 0.7813194 0.8114029 0.8724374 0.9154297 0.9593366 0.9856567 1.0178358 1.0369591 1.0683744 1.1369661 1.1994769 1.2143976 1.2366658 1.2918337 1.3878989 1.3939143 1.4149034 1.4447875 1.4525980 1.4624272 1.4897464 1.5024679 1.5514097 1.5952782 1.7180684 1.7275630 1.7288369 1.7324282 1.7587838 1.7963565 1.8436560 1.8925666 1.9262964 1.9272395 1.9811859 1.9861005 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24799 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140890 -6.5140571 -6.5140533 -6.5119928 -6.5119876 -6.5116853 -6.5116715 -6.5045862 -6.5045857 -6.5045505 -6.5044690 -5.7619230 -5.7619187 -3.3037085 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164273 -1.5159747 -1.5103079 -1.5100582 -1.5088615 -1.5078619 -1.5055921 -1.5049098 -1.5037143 -1.5034475 -1.5027568 -1.5020525 -1.5019965 -1.5019489 -1.5012507 -1.5009788 -1.4994830 -1.4989680 -1.4970125 -1.4964334 -0.3043186 -0.1653430 -0.0953536 -0.0832308 0.2021859 0.2433110 0.2635989 0.4486294 0.4625843 0.4912815 0.4970433 0.4987156 0.5096016 0.5139530 0.5312957 0.5364624 0.5546853 0.5668007 0.7194716 0.7815629 0.8108988 0.8723803 0.9154062 0.9592844 0.9853631 1.0177819 1.0370761 1.0677539 1.1370259 1.1985669 1.2138625 1.2362883 1.2919090 1.3880640 1.3941041 1.4149086 1.4453035 1.4530860 1.4620698 1.4895741 1.5028059 1.5517186 1.5963200 1.7186300 1.7280491 1.7290250 1.7331115 1.7596869 1.7973419 1.8429829 1.8921274 1.9255818 1.9267516 1.9813181 1.9861512 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.24900 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140890 -6.5140572 -6.5140533 -6.5119928 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045857 -6.5045504 -6.5044691 -5.7619230 -5.7619187 -3.3037085 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164264 -1.5159758 -1.5103078 -1.5100582 -1.5088597 -1.5078637 -1.5055906 -1.5049111 -1.5037150 -1.5034493 -1.5027545 -1.5020525 -1.5019961 -1.5019492 -1.5012507 -1.5009795 -1.4994819 -1.4989705 -1.4970098 -1.4964343 -0.3041631 -0.1656599 -0.0952996 -0.0832395 0.2019870 0.2429268 0.2641947 0.4489577 0.4626180 0.4915229 0.4970519 0.4987358 0.5095677 0.5139262 0.5313371 0.5364044 0.5546877 0.5668728 0.7196859 0.7818072 0.8103973 0.8723226 0.9153819 0.9592278 0.9850739 1.0177277 1.0371938 1.0671342 1.1370851 1.1976584 1.2133272 1.2359123 1.2919853 1.3882270 1.3942899 1.4149026 1.4458352 1.4535753 1.4617134 1.4894017 1.5031479 1.5520284 1.5973642 1.7191927 1.7285327 1.7292096 1.7337952 1.7605815 1.7983216 1.8423201 1.8916854 1.9248689 1.9262749 1.9814513 1.9862017 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140889 -6.5140572 -6.5140534 -6.5119928 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045857 -6.5045503 -6.5044692 -5.7619230 -5.7619187 -3.3037084 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164254 -1.5159770 -1.5103076 -1.5100581 -1.5088580 -1.5078656 -1.5055892 -1.5049124 -1.5037158 -1.5034511 -1.5027521 -1.5020524 -1.5019956 -1.5019496 -1.5012507 -1.5009802 -1.4994809 -1.4989731 -1.4970072 -1.4964352 -0.3040069 -0.1659774 -0.0952455 -0.0832478 0.2017883 0.2425433 0.2647921 0.4492855 0.4626515 0.4917615 0.4970606 0.4987561 0.5095337 0.5138992 0.5313783 0.5363462 0.5546903 0.5669449 0.7199014 0.7820524 0.8098984 0.8722644 0.9153568 0.9591664 0.9847892 1.0176733 1.0373125 1.0665154 1.1371439 1.1967515 1.2127918 1.2355376 1.2920626 1.3883879 1.3944712 1.4148865 1.4463820 1.4540661 1.4613579 1.4892293 1.5034938 1.5523389 1.5984105 1.7197565 1.7290137 1.7293907 1.7344793 1.7614669 1.7992953 1.8416682 1.8912407 1.9241577 1.9258094 1.9815854 1.9862519 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2074.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 598.619 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25100 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140888 -6.5140573 -6.5140535 -6.5119928 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045857 -6.5045503 -6.5044693 -5.7619230 -5.7619187 -3.3037084 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164245 -1.5159781 -1.5103075 -1.5100581 -1.5088562 -1.5078674 -1.5055877 -1.5049137 -1.5037165 -1.5034529 -1.5027498 -1.5020523 -1.5019952 -1.5019499 -1.5012507 -1.5009809 -1.4994799 -1.4989756 -1.4970045 -1.4964360 -0.3038502 -0.1662955 -0.0951914 -0.0832556 0.2015897 0.2421608 0.2653910 0.4496128 0.4626847 0.4919975 0.4970693 0.4987765 0.5094997 0.5138722 0.5314193 0.5362878 0.5546931 0.5670172 0.7201183 0.7822984 0.8094021 0.8722055 0.9153309 0.9591002 0.9845092 1.0176186 1.0374321 1.0658974 1.1372020 1.1958462 1.2122563 1.2351643 1.2921411 1.3885466 1.3946480 1.4148611 1.4469431 1.4545582 1.4610033 1.4890569 1.5038436 1.5526503 1.5994590 1.7203213 1.7294920 1.7295683 1.7351638 1.7623425 1.8002626 1.8410277 1.8907935 1.9234484 1.9253553 1.9817205 1.9863018 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.25201 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141058 -6.5140888 -6.5140573 -6.5140535 -6.5119929 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045856 -6.5045502 -6.5044694 -5.7619230 -5.7619187 -3.3037084 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164236 -1.5159793 -1.5103074 -1.5100580 -1.5088545 -1.5078693 -1.5055863 -1.5049150 -1.5037172 -1.5034547 -1.5027474 -1.5020522 -1.5019948 -1.5019502 -1.5012507 -1.5009816 -1.4994789 -1.4989781 -1.4970018 -1.4964369 -0.3036928 -0.1666143 -0.0951371 -0.0832631 0.2013913 0.2417791 0.2659914 0.4499394 0.4627177 0.4922308 0.4970781 0.4987969 0.5094657 0.5138451 0.5314600 0.5362291 0.5546959 0.5670894 0.7203364 0.7825453 0.8089084 0.8721461 0.9153042 0.9590291 0.9842341 1.0175637 1.0375525 1.0652804 1.1372595 1.1949426 1.2117207 1.2347925 1.2922205 1.3887031 1.3948201 1.4148274 1.4475177 1.4550518 1.4606497 1.4888845 1.5041974 1.5529626 1.6005097 1.7208871 1.7297423 1.7299677 1.7358486 1.7632077 1.8012230 1.8403993 1.8903442 1.9227409 1.9249128 1.9818566 1.9863515 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25301 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140887 -6.5140574 -6.5140536 -6.5119929 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045856 -6.5045501 -6.5044696 -5.7619230 -5.7619187 -3.3037084 -3.3036987 -3.2772277 -3.2772273 -3.2565223 -3.2565205 -1.5164226 -1.5159804 -1.5103073 -1.5100580 -1.5088527 -1.5078712 -1.5055848 -1.5049163 -1.5037179 -1.5034565 -1.5027451 -1.5020521 -1.5019944 -1.5019506 -1.5012506 -1.5009823 -1.4994778 -1.4989805 -1.4969991 -1.4964378 -0.3035348 -0.1669335 -0.0950828 -0.0832701 0.2011931 0.2413983 0.2665932 0.4502654 0.4627504 0.4924615 0.4970869 0.4988174 0.5094317 0.5138180 0.5315005 0.5361702 0.5546990 0.5671617 0.7205559 0.7827930 0.8084174 0.8720861 0.9152767 0.9589528 0.9839640 1.0175086 1.0376738 1.0646643 1.1373164 1.1940408 1.2111850 1.2344220 1.2923011 1.3888576 1.3949871 1.4147862 1.4481052 1.4555468 1.4602970 1.4887122 1.5045551 1.5532758 1.6015624 1.7214540 1.7299128 1.7304407 1.7365337 1.7640618 1.8021763 1.8397837 1.8898929 1.9220355 1.9244820 1.9819936 1.9864010 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25402 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140887 -6.5140574 -6.5140537 -6.5119929 -6.5119876 -6.5116852 -6.5116715 -6.5045862 -6.5045856 -6.5045500 -6.5044697 -5.7619230 -5.7619187 -3.3037084 -3.3036987 -3.2772277 -3.2772273 -3.2565222 -3.2565205 -1.5164217 -1.5159816 -1.5103072 -1.5100579 -1.5088509 -1.5078730 -1.5055833 -1.5049177 -1.5037186 -1.5034584 -1.5027428 -1.5020520 -1.5019939 -1.5019509 -1.5012506 -1.5009830 -1.4994768 -1.4989830 -1.4969965 -1.4964387 -0.3033762 -0.1672534 -0.0950284 -0.0832767 0.2009951 0.2410183 0.2671966 0.4505909 0.4627828 0.4926895 0.4970958 0.4988380 0.5093977 0.5137908 0.5315407 0.5361111 0.5547022 0.5672340 0.7207766 0.7830415 0.8079291 0.8720255 0.9152483 0.9588713 0.9836990 1.0174532 1.0377960 1.0640492 1.1373725 1.1931408 1.2106492 1.2340529 1.2923826 1.3890100 1.3951490 1.4147385 1.4487049 1.4560431 1.4599452 1.4885398 1.5049166 1.5535900 1.6026171 1.7220218 1.7300798 1.7309108 1.7372191 1.7649041 1.8031219 1.8391816 1.8894399 1.9213320 1.9240629 1.9821315 1.9864501 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25502 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140886 -6.5140575 -6.5140537 -6.5119929 -6.5119876 -6.5116851 -6.5116715 -6.5045862 -6.5045856 -6.5045499 -6.5044698 -5.7619230 -5.7619187 -3.3037084 -3.3036988 -3.2772277 -3.2772273 -3.2565222 -3.2565205 -1.5164207 -1.5159827 -1.5103071 -1.5100579 -1.5088492 -1.5078749 -1.5055818 -1.5049190 -1.5037193 -1.5034602 -1.5027404 -1.5020519 -1.5019935 -1.5019513 -1.5012506 -1.5009837 -1.4994758 -1.4989855 -1.4969938 -1.4964396 -0.3032171 -0.1675738 -0.0949739 -0.0832829 0.2007974 0.2406393 0.2678013 0.4509158 0.4628149 0.4929148 0.4971047 0.4988586 0.5093636 0.5137635 0.5315805 0.5360517 0.5547055 0.5673063 0.7209987 0.7832908 0.8074436 0.8719643 0.9152191 0.9587844 0.9834393 1.0173975 1.0379191 1.0634351 1.1374279 1.1922427 1.2101134 1.2336851 1.2924652 1.3891602 1.3953054 1.4146852 1.4493161 1.4565409 1.4595944 1.4883675 1.5052821 1.5539051 1.6036738 1.7225907 1.7302432 1.7313781 1.7379048 1.7657338 1.8040596 1.8385939 1.8889856 1.9206307 1.9236557 1.9822703 1.9864990 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.25602 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140849 -6.5140525 -6.5140523 -6.5119928 -6.5119869 -6.5116851 -6.5116715 -6.5045859 -6.5045855 -6.5045496 -6.5044696 -5.7619230 -5.7619187 -3.3037083 -3.3036985 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164162 -1.5159469 -1.5102749 -1.5099393 -1.5087830 -1.5078605 -1.5055776 -1.5049197 -1.5037186 -1.5034566 -1.5027370 -1.5020359 -1.5019900 -1.5019375 -1.5012215 -1.5009784 -1.4994743 -1.4989879 -1.4969880 -1.4964400 -0.3030573 -0.1678948 -0.0949193 -0.0832888 0.2006002 0.2402611 0.2684075 0.4512403 0.4628471 0.4931381 0.4971156 0.4988815 0.5093352 0.5137367 0.5316220 0.5359996 0.5547120 0.5673807 0.7212236 0.7835410 0.8069619 0.8719042 0.9151901 0.9586920 0.9831851 1.0173420 1.0380432 1.0628228 1.1374853 1.1913495 1.2095782 1.2333232 1.2925598 1.3893085 1.3955284 1.4146526 1.4499793 1.4570409 1.4592450 1.4882428 1.5056538 1.5542451 1.6047539 1.7231651 1.7304149 1.7318503 1.7385915 1.7665590 1.8049925 1.8381256 1.8885322 1.9199324 1.9232856 1.9824280 1.9865991 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) : 0.1 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 15 706 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25703 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140848 -6.5140525 -6.5140523 -6.5119928 -6.5119869 -6.5116851 -6.5116715 -6.5045859 -6.5045855 -6.5045496 -6.5044698 -5.7619230 -5.7619187 -3.3037082 -3.3036985 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164152 -1.5159483 -1.5102749 -1.5099394 -1.5087811 -1.5078624 -1.5055761 -1.5049211 -1.5037193 -1.5034584 -1.5027346 -1.5020358 -1.5019896 -1.5019378 -1.5012214 -1.5009792 -1.4994733 -1.4989904 -1.4969853 -1.4964409 -0.3028969 -0.1682163 -0.0948647 -0.0832942 0.2004030 0.2398838 0.2690150 0.4515639 0.4628786 0.4933581 0.4971246 0.4989023 0.5093010 0.5137093 0.5316612 0.5359397 0.5547157 0.5674529 0.7214482 0.7837920 0.8064820 0.8718418 0.9151590 0.9585939 0.9829364 1.0172858 1.0381681 1.0622109 1.1375389 1.1904554 1.2090424 1.2329582 1.2926444 1.3894546 1.3956744 1.4145900 1.4506109 1.4575414 1.4588961 1.4880705 1.5060270 1.5545626 1.6058144 1.7237359 1.7305713 1.7323117 1.7392778 1.7673606 1.8059128 1.8375693 1.8880764 1.9192355 1.9229022 1.9825687 1.9866472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25803 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140847 -6.5140526 -6.5140524 -6.5119928 -6.5119869 -6.5116851 -6.5116715 -6.5045859 -6.5045855 -6.5045495 -6.5044699 -5.7619230 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164143 -1.5159496 -1.5102748 -1.5099394 -1.5087792 -1.5078642 -1.5055746 -1.5049224 -1.5037199 -1.5034603 -1.5027323 -1.5020357 -1.5019892 -1.5019382 -1.5012213 -1.5009799 -1.4994722 -1.4989928 -1.4969827 -1.4964418 -0.3027358 -0.1685384 -0.0948100 -0.0832993 0.2002062 0.2395074 0.2696239 0.4518869 0.4629099 0.4935754 0.4971337 0.4989231 0.5092669 0.5136818 0.5317001 0.5358797 0.5547195 0.5675250 0.7216742 0.7840438 0.8060050 0.8717788 0.9151271 0.9584901 0.9826933 1.0172294 1.0382939 1.0616000 1.1375916 1.1895635 1.2085066 1.2325944 1.2927300 1.3895986 1.3958142 1.4145242 1.4512524 1.4580433 1.4585481 1.4878982 1.5064041 1.5548812 1.6068767 1.7243078 1.7307242 1.7327701 1.7399644 1.7681469 1.8068236 1.8370299 1.8876204 1.9185410 1.9225310 1.9827102 1.9866949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.25904 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140847 -6.5140527 -6.5140524 -6.5119928 -6.5119869 -6.5116851 -6.5116715 -6.5045859 -6.5045854 -6.5045494 -6.5044700 -5.7619230 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164133 -1.5159510 -1.5102748 -1.5099395 -1.5087773 -1.5078661 -1.5055731 -1.5049238 -1.5037206 -1.5034621 -1.5027299 -1.5020356 -1.5019888 -1.5019386 -1.5012212 -1.5009806 -1.4994712 -1.4989952 -1.4969800 -1.4964427 -0.3025742 -0.1688609 -0.0947552 -0.0833040 0.2000098 0.2391319 0.2702340 0.4522092 0.4629408 0.4937901 0.4971428 0.4989440 0.5092327 0.5136542 0.5317387 0.5358193 0.5547234 0.5675970 0.7219015 0.7842965 0.8055308 0.8717152 0.9150941 0.9583804 0.9824560 1.0171728 1.0384206 1.0609903 1.1376433 1.1886738 1.2079708 1.2322321 1.2928166 1.3897406 1.3959477 1.4144559 1.4519031 1.4582011 1.4585466 1.4877260 1.5067850 1.5552008 1.6079408 1.7248807 1.7308735 1.7332253 1.7406512 1.7689172 1.8077244 1.8365083 1.8871647 1.9178488 1.9221719 1.9828526 1.9867422 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) : 0.1 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 15 706 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.26004 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140846 -6.5140527 -6.5140525 -6.5119928 -6.5119869 -6.5116850 -6.5116715 -6.5045859 -6.5045854 -6.5045493 -6.5044701 -5.7619229 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164123 -1.5159523 -1.5102747 -1.5099396 -1.5087754 -1.5078679 -1.5055716 -1.5049251 -1.5037213 -1.5034640 -1.5027276 -1.5020355 -1.5019883 -1.5019389 -1.5012211 -1.5009814 -1.4994702 -1.4989976 -1.4969774 -1.4964436 -0.3024120 -0.1691840 -0.0947003 -0.0833083 0.1998137 0.2387573 0.2708455 0.4525309 0.4629714 0.4940022 0.4971520 0.4989650 0.5091985 0.5136266 0.5317769 0.5357588 0.5547274 0.5676689 0.7221301 0.7845499 0.8050596 0.8716509 0.9150603 0.9582648 0.9822247 1.0171159 1.0385482 1.0603818 1.1376939 1.1877864 1.2074351 1.2318710 1.2929041 1.3898805 1.3960744 1.4143858 1.4525627 1.4578550 1.4590513 1.4875538 1.5071697 1.5555215 1.6090068 1.7254545 1.7310193 1.7336774 1.7413382 1.7696704 1.8086147 1.8360056 1.8867096 1.9171590 1.9218252 1.9829958 1.9867892 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26104 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140846 -6.5140528 -6.5140525 -6.5119929 -6.5119869 -6.5116850 -6.5116715 -6.5045859 -6.5045854 -6.5045492 -6.5044703 -5.7619229 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164113 -1.5159536 -1.5102747 -1.5099396 -1.5087735 -1.5078698 -1.5055701 -1.5049265 -1.5037220 -1.5034658 -1.5027253 -1.5020354 -1.5019879 -1.5019393 -1.5012210 -1.5009821 -1.4994692 -1.4990000 -1.4969747 -1.4964445 -0.3022492 -0.1695076 -0.0946453 -0.0833123 0.1996179 0.2383836 0.2714583 0.4528520 0.4630017 0.4942117 0.4971613 0.4989860 0.5091643 0.5135989 0.5318147 0.5356980 0.5547317 0.5677407 0.7223600 0.7848042 0.8045914 0.8715861 0.9150254 0.9581430 0.9819994 1.0170587 1.0386767 1.0597745 1.1377433 1.1869014 1.2068994 1.2315112 1.2929926 1.3900184 1.3961942 1.4143148 1.4532306 1.4575099 1.4595573 1.4873816 1.5075582 1.5558432 1.6100744 1.7260293 1.7311615 1.7341263 1.7420254 1.7704054 1.8094939 1.8355228 1.8862557 1.9164718 1.9214909 1.9831399 1.9868359 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26205 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140845 -6.5140529 -6.5140526 -6.5119929 -6.5119869 -6.5116850 -6.5116715 -6.5045859 -6.5045854 -6.5045491 -6.5044704 -5.7619229 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164103 -1.5159550 -1.5102746 -1.5099397 -1.5087716 -1.5078717 -1.5055686 -1.5049278 -1.5037227 -1.5034677 -1.5027229 -1.5020353 -1.5019875 -1.5019397 -1.5012209 -1.5009828 -1.4994681 -1.4990024 -1.4969721 -1.4964454 -0.3020857 -0.1698317 -0.0945903 -0.0833159 0.1994226 0.2380108 0.2720723 0.4531724 0.4630316 0.4944185 0.4971706 0.4990071 0.5091300 0.5135712 0.5318522 0.5356371 0.5547360 0.5678123 0.7225912 0.7850593 0.8041262 0.8715207 0.9149896 0.9580150 0.9817802 1.0170013 1.0388061 1.0591685 1.1377915 1.1860190 1.2063637 1.2311528 1.2930821 1.3901543 1.3963068 1.4142435 1.4539064 1.4571657 1.4600647 1.4872094 1.5079505 1.5561661 1.6111438 1.7266051 1.7313002 1.7345719 1.7427128 1.7711213 1.8103615 1.8350610 1.8858036 1.9157872 1.9211690 1.9832847 1.9868821 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26305 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140845 -6.5140529 -6.5140527 -6.5119929 -6.5119869 -6.5116850 -6.5116715 -6.5045859 -6.5045854 -6.5045490 -6.5044705 -5.7619229 -5.7619187 -3.3037082 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164093 -1.5159563 -1.5102746 -1.5099398 -1.5087697 -1.5078735 -1.5055671 -1.5049292 -1.5037233 -1.5034695 -1.5027206 -1.5020352 -1.5019871 -1.5019401 -1.5012208 -1.5009836 -1.4994671 -1.4990048 -1.4969695 -1.4964462 -0.3019217 -0.1701563 -0.0945352 -0.0833192 0.1992277 0.2376389 0.2726875 0.4534921 0.4630612 0.4946227 0.4971799 0.4990282 0.5090958 0.5135433 0.5318892 0.5355759 0.5547405 0.5678837 0.7228237 0.7853152 0.8036641 0.8714546 0.9149528 0.9578807 0.9815672 1.0169436 1.0389364 1.0585637 1.1378384 1.1851391 1.2058282 1.2307956 1.2931725 1.3902882 1.3964118 1.4141726 1.4545896 1.4568225 1.4605734 1.4870373 1.5083466 1.5564900 1.6122149 1.7271819 1.7314353 1.7350141 1.7434003 1.7718169 1.8112167 1.8346213 1.8853537 1.9151053 1.9208596 1.9834304 1.9869279 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26406 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140844 -6.5140530 -6.5140527 -6.5119929 -6.5119869 -6.5116850 -6.5116716 -6.5045859 -6.5045853 -6.5045489 -6.5044706 -5.7619229 -5.7619187 -3.3037081 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164083 -1.5159577 -1.5102745 -1.5099398 -1.5087678 -1.5078754 -1.5055656 -1.5049306 -1.5037240 -1.5034713 -1.5027182 -1.5020351 -1.5019867 -1.5019405 -1.5012207 -1.5009843 -1.4994661 -1.4990072 -1.4969669 -1.4964471 -0.3017570 -0.1704813 -0.0944801 -0.0833221 0.1990332 0.2372679 0.2733040 0.4538112 0.4630905 0.4948243 0.4971893 0.4990494 0.5090615 0.5135155 0.5319258 0.5355145 0.5547452 0.5679549 0.7230576 0.7855720 0.8032050 0.8713879 0.9149149 0.9577401 0.9813606 1.0168857 1.0390676 1.0579602 1.1378838 1.1842620 1.2052928 1.2304397 1.2932639 1.3904201 1.3965091 1.4141028 1.4552800 1.4564803 1.4610834 1.4868653 1.5087465 1.5568151 1.6132876 1.7277596 1.7315669 1.7354530 1.7440879 1.7724909 1.8120590 1.8342049 1.8849067 1.9144261 1.9205627 1.9835769 1.9869733 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26506 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140844 -6.5140530 -6.5140528 -6.5119929 -6.5119869 -6.5116850 -6.5116716 -6.5045859 -6.5045853 -6.5045488 -6.5044707 -5.7619229 -5.7619187 -3.3037081 -3.3036986 -3.2772276 -3.2772273 -3.2565222 -3.2565205 -1.5164073 -1.5159590 -1.5102745 -1.5099399 -1.5087658 -1.5078773 -1.5055641 -1.5049319 -1.5037246 -1.5034731 -1.5027159 -1.5020350 -1.5019862 -1.5019409 -1.5012206 -1.5009850 -1.4994651 -1.4990095 -1.4969643 -1.4964480 -0.3015918 -0.1708068 -0.0944248 -0.0833247 0.1988392 0.2368978 0.2739217 0.4541295 0.4631194 0.4950234 0.4971987 0.4990707 0.5090272 0.5134875 0.5319620 0.5354528 0.5547500 0.5680258 0.7232927 0.7858295 0.8027491 0.8713206 0.9148760 0.9575931 0.9811603 1.0168275 1.0391998 1.0573582 1.1379277 1.1833877 1.2047574 1.2300851 1.2933561 1.3905500 1.3965982 1.4140347 1.4559771 1.4561390 1.4615949 1.4866933 1.5091500 1.5571413 1.6143619 1.7283383 1.7316948 1.7358883 1.7447756 1.7731424 1.8128876 1.8338130 1.8844633 1.9137497 1.9202785 1.9837242 1.9870183 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26606 0.00000 0.00000 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140839 -6.5140531 -6.5140528 -6.5119927 -6.5119867 -6.5116787 -6.5116701 -6.5045841 -6.5045835 -6.5045469 -6.5044707 -5.7619229 -5.7619187 -3.3037080 -3.3036986 -3.2772276 -3.2772263 -3.2565219 -3.2565203 -1.5163756 -1.5159457 -1.5102743 -1.5099357 -1.5087606 -1.5078781 -1.5055487 -1.5048910 -1.5037251 -1.5033749 -1.5027086 -1.5020268 -1.5019857 -1.5019389 -1.5012099 -1.5009857 -1.4994621 -1.4989668 -1.4969610 -1.4964463 -0.3014259 -0.1711328 -0.0943689 -0.0833269 0.1986458 0.2365289 0.2745405 0.4544492 0.4631482 0.4952214 0.4972084 0.4990921 0.5089958 0.5134600 0.5320017 0.5353911 0.5547613 0.5680967 0.7235293 0.7860940 0.8022964 0.8712530 0.9148379 0.9574395 0.9809667 1.0167697 1.0393330 1.0567618 1.1379705 1.1825234 1.2042233 1.2297347 1.2934495 1.3906782 1.3966838 1.4139698 1.4557990 1.4566913 1.4621093 1.4865251 1.5095574 1.5574754 1.6154378 1.7289196 1.7318213 1.7363211 1.7454637 1.7738240 1.8137042 1.8334581 1.8840274 1.9131077 1.9200687 1.9838735 1.9870628 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26707 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140845 -6.5140592 -6.5140550 -6.5119927 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045468 -6.5044710 -5.7619229 -5.7619187 -3.3037081 -3.3036992 -3.2772277 -3.2772263 -3.2565219 -3.2565203 -1.5164313 -1.5159475 -1.5102842 -1.5100534 -1.5088207 -1.5078820 -1.5055489 -1.5049689 -1.5037339 -1.5033851 -1.5027110 -1.5020481 -1.5019923 -1.5019394 -1.5012470 -1.5009867 -1.4994622 -1.4989763 -1.4969634 -1.4964471 -0.3012595 -0.1714592 -0.0943137 -0.0833288 0.1984527 0.2361606 0.2751600 0.4547650 0.4631762 0.4954144 0.4972180 0.4991123 0.5089486 0.5134303 0.5320369 0.5353268 0.5547646 0.5681670 0.7237670 0.7863526 0.8018465 0.8711825 0.9147957 0.9572794 0.9807791 1.0167099 1.0394662 1.0561620 1.1379897 1.1816547 1.2036871 1.2293800 1.2935419 1.3908040 1.3967019 1.4139067 1.4554596 1.4573759 1.4626213 1.4863387 1.5099684 1.5577457 1.6164769 1.7294901 1.7319384 1.7367490 1.7461490 1.7743653 1.8144487 1.8330192 1.8835928 1.9124341 1.9197904 1.9839995 1.9870508 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26807 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140844 -6.5140593 -6.5140551 -6.5119927 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045467 -6.5044712 -5.7619229 -5.7619187 -3.3037080 -3.3036992 -3.2772277 -3.2772263 -3.2565219 -3.2565203 -1.5164305 -1.5159489 -1.5102841 -1.5100538 -1.5088188 -1.5078839 -1.5055473 -1.5049704 -1.5037346 -1.5033873 -1.5027086 -1.5020480 -1.5019918 -1.5019397 -1.5012470 -1.5009874 -1.4994612 -1.4989787 -1.4969608 -1.4964480 -0.3010924 -0.1717861 -0.0942583 -0.0833304 0.1982601 0.2357933 0.2757812 0.4550813 0.4632040 0.4956058 0.4972276 0.4991337 0.5089143 0.5134022 0.5320716 0.5352646 0.5547698 0.5682371 0.7240061 0.7866125 0.8014001 0.8711133 0.9147535 0.9571127 0.9805984 1.0166510 1.0396011 1.0555642 1.1380282 1.1807898 1.2031522 1.2290292 1.2936370 1.3909281 1.3967654 1.4138472 1.4551212 1.4580912 1.4631367 1.4861668 1.5103831 1.5580747 1.6175560 1.7300716 1.7320556 1.7371734 1.7468367 1.7749444 1.8152315 1.8327052 1.8831638 1.9117665 1.9195450 1.9841490 1.9870949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.26908 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140844 -6.5140594 -6.5140552 -6.5119927 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045466 -6.5044713 -5.7619229 -5.7619188 -3.3037080 -3.3036992 -3.2772277 -3.2772263 -3.2565219 -3.2565203 -1.5164297 -1.5159502 -1.5102840 -1.5100543 -1.5088168 -1.5078857 -1.5055457 -1.5049720 -1.5037353 -1.5033894 -1.5027063 -1.5020479 -1.5019914 -1.5019401 -1.5012471 -1.5009882 -1.4994602 -1.4989810 -1.4969582 -1.4964488 -0.3009247 -0.1721134 -0.0942028 -0.0833317 0.1980680 0.2354269 0.2764035 0.4553968 0.4632314 0.4957945 0.4972372 0.4991552 0.5088799 0.5133740 0.5321059 0.5352021 0.5547752 0.5683069 0.7242466 0.7868733 0.8009571 0.8710436 0.9147102 0.9569394 0.9804241 1.0165918 1.0397369 1.0549679 1.1380647 1.1799284 1.2026175 1.2286796 1.2937329 1.3910503 1.3968197 1.4137917 1.4547838 1.4588121 1.4636534 1.4859949 1.5108015 1.5584049 1.6186366 1.7306540 1.7321690 1.7375941 1.7475243 1.7754959 1.8159976 1.8324208 1.8827411 1.9111020 1.9193123 1.9842992 1.9871384 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.27008 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141104 -6.5140843 -6.5140594 -6.5140552 -6.5119927 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045465 -6.5044714 -5.7619229 -5.7619188 -3.3037080 -3.3036992 -3.2772277 -3.2772263 -3.2565219 -3.2565203 -1.5164289 -1.5159516 -1.5102839 -1.5100547 -1.5088148 -1.5078876 -1.5055442 -1.5049736 -1.5037359 -1.5033915 -1.5027039 -1.5020478 -1.5019909 -1.5019405 -1.5012471 -1.5009889 -1.4994592 -1.4989834 -1.4969556 -1.4964497 -0.3007564 -0.1724412 -0.0941473 -0.0833326 0.1978765 0.2350615 0.2770269 0.4557116 0.4632584 0.4959808 0.4972469 0.4991768 0.5088455 0.5133457 0.5321396 0.5351395 0.5547807 0.5683764 0.7244883 0.7871349 0.8005173 0.8709732 0.9146658 0.9567595 0.9802565 1.0165324 1.0398737 1.0543731 1.1380990 1.1790705 1.2020830 1.2283313 1.2938297 1.3911706 1.3968646 1.4137407 1.4544473 1.4595382 1.4641715 1.4858232 1.5112236 1.5587363 1.6197186 1.7312374 1.7322788 1.7380110 1.7482118 1.7760188 1.8167461 1.8321671 1.8823256 1.9104408 1.9190925 1.9844502 1.9871815 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27108 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140843 -6.5140595 -6.5140553 -6.5119928 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045464 -6.5044715 -5.7619229 -5.7619188 -3.3037080 -3.3036992 -3.2772277 -3.2772263 -3.2565219 -3.2565204 -1.5164281 -1.5159529 -1.5102838 -1.5100551 -1.5088128 -1.5078894 -1.5055426 -1.5049752 -1.5037366 -1.5033936 -1.5027016 -1.5020476 -1.5019904 -1.5019409 -1.5012471 -1.5009896 -1.4994582 -1.4989857 -1.4969530 -1.4964505 -0.3005876 -0.1727693 -0.0940917 -0.0833333 0.1976854 0.2346969 0.2776513 0.4560257 0.4632849 0.4961645 0.4972567 0.4991984 0.5088112 0.5133174 0.5321729 0.5350766 0.5547863 0.5684454 0.7247314 0.7873973 0.8000809 0.8709021 0.9146202 0.9565730 0.9800955 1.0164727 1.0400113 1.0537798 1.1381309 1.1782163 1.2015487 1.2279841 1.2939275 1.3912889 1.3969000 1.4136946 1.4541119 1.4602692 1.4646909 1.4856515 1.5116492 1.5590689 1.6208020 1.7318217 1.7323850 1.7384239 1.7488991 1.7765117 1.8174763 1.8319454 1.8819181 1.9097828 1.9188856 1.9846019 1.9872240 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27209 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141103 -6.5140842 -6.5140596 -6.5140554 -6.5119928 -6.5119876 -6.5116799 -6.5116701 -6.5045849 -6.5045837 -6.5045463 -6.5044717 -5.7619229 -5.7619188 -3.3037080 -3.3036993 -3.2772277 -3.2772262 -3.2565219 -3.2565204 -1.5164273 -1.5159543 -1.5102837 -1.5100555 -1.5088108 -1.5078913 -1.5055410 -1.5049768 -1.5037373 -1.5033957 -1.5026992 -1.5020475 -1.5019900 -1.5019413 -1.5012472 -1.5009904 -1.4994572 -1.4989881 -1.4969504 -1.4964514 -0.3004181 -0.1730979 -0.0940361 -0.0833336 0.1974950 0.2343333 0.2782769 0.4563390 0.4633111 0.4963457 0.4972665 0.4992201 0.5087768 0.5132890 0.5322056 0.5350136 0.5547922 0.5685140 0.7249758 0.7876605 0.7996479 0.8708305 0.9145734 0.9563798 0.9799411 1.0164127 1.0401499 1.0531882 1.1381604 1.1773662 1.2010146 1.2276383 1.2940261 1.3914055 1.3969256 1.4136538 1.4537773 1.4610051 1.4652115 1.4854798 1.5120785 1.5594027 1.6218869 1.7324069 1.7324875 1.7388328 1.7495862 1.7769736 1.8181871 1.8317570 1.8815194 1.9091282 1.9186917 1.9847544 1.9872660 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27309 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5140842 -6.5140596 -6.5140554 -6.5119928 -6.5119876 -6.5116799 -6.5116702 -6.5045850 -6.5045837 -6.5045462 -6.5044718 -5.7619229 -5.7619188 -3.3037080 -3.3036993 -3.2772277 -3.2772262 -3.2565219 -3.2565204 -1.5164265 -1.5159556 -1.5102836 -1.5100559 -1.5088088 -1.5078931 -1.5055394 -1.5049784 -1.5037379 -1.5033978 -1.5026969 -1.5020474 -1.5019895 -1.5019417 -1.5012472 -1.5009911 -1.4994563 -1.4989904 -1.4969478 -1.4964523 -0.3002480 -0.1734268 -0.0939804 -0.0833337 0.1973051 0.2339707 0.2789035 0.4566516 0.4633368 0.4965244 0.4972764 0.4992418 0.5087424 0.5132605 0.5322377 0.5349503 0.5547981 0.5685822 0.7252216 0.7879245 0.7992183 0.8707582 0.9145255 0.9561800 0.9797933 1.0163525 1.0402895 1.0525982 1.1381871 1.1765201 1.2004808 1.2272936 1.2941256 1.3915201 1.3969413 1.4136188 1.4534438 1.4617454 1.4657335 1.4853083 1.5125114 1.5597376 1.6229730 1.7325863 1.7329930 1.7392377 1.7502729 1.7774034 1.8188776 1.8316029 1.8811304 1.9084770 1.9185108 1.9849076 1.9873073 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.27410 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140841 -6.5140597 -6.5140555 -6.5119928 -6.5119876 -6.5116799 -6.5116702 -6.5045850 -6.5045837 -6.5045461 -6.5044719 -5.7619228 -5.7619188 -3.3037080 -3.3036993 -3.2772277 -3.2772262 -3.2565219 -3.2565204 -1.5164257 -1.5159570 -1.5102835 -1.5100563 -1.5088068 -1.5078950 -1.5055378 -1.5049800 -1.5037386 -1.5033999 -1.5026946 -1.5020472 -1.5019890 -1.5019421 -1.5012472 -1.5009918 -1.4994553 -1.4989927 -1.4969453 -1.4964531 -0.3000773 -0.1737562 -0.0939246 -0.0833335 0.1971158 0.2336090 0.2795311 0.4569634 0.4633620 0.4967007 0.4972863 0.4992636 0.5087080 0.5132320 0.5322693 0.5348869 0.5548042 0.5686500 0.7254686 0.7881893 0.7987921 0.8706853 0.9144763 0.9559737 0.9796520 1.0162921 1.0404299 1.0520100 1.1382110 1.1756784 1.1999471 1.2269501 1.2942260 1.3916330 1.3969469 1.4135899 1.4531112 1.4624901 1.4662567 1.4851368 1.5129479 1.5600738 1.6240606 1.7326813 1.7335800 1.7396384 1.7509593 1.7778001 1.8195469 1.8314843 1.8807520 1.9078294 1.9183431 1.9850616 1.9873481 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.27510 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140841 -6.5140598 -6.5140556 -6.5119928 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045460 -6.5044720 -5.7619228 -5.7619188 -3.3037079 -3.3036993 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164248 -1.5159583 -1.5102834 -1.5100567 -1.5088048 -1.5078969 -1.5055362 -1.5049816 -1.5037392 -1.5034020 -1.5026922 -1.5020471 -1.5019886 -1.5019425 -1.5012472 -1.5009926 -1.4994543 -1.4989950 -1.4969427 -1.4964540 -0.2999060 -0.1740859 -0.0938688 -0.0833329 0.1969271 0.2332482 0.2801598 0.4572745 0.4633869 0.4968744 0.4972963 0.4992855 0.5086736 0.5132034 0.5323003 0.5348233 0.5548105 0.5687172 0.7257170 0.7884549 0.7983694 0.8706117 0.9144258 0.9557608 0.9795173 1.0162314 1.0405713 1.0514234 1.1382317 1.1748414 1.1994138 1.2266078 1.2943273 1.3917440 1.3969424 1.4135673 1.4527797 1.4632389 1.4667813 1.4849654 1.5133879 1.5604112 1.6251494 1.7327727 1.7341679 1.7400349 1.7516451 1.7781628 1.8201940 1.8314020 1.8803851 1.9071853 1.9181884 1.9852162 1.9873883 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.27610 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5140840 -6.5140598 -6.5140556 -6.5119928 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045459 -6.5044722 -5.7619228 -5.7619188 -3.3037079 -3.3036993 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164240 -1.5159597 -1.5102833 -1.5100572 -1.5088028 -1.5078988 -1.5055346 -1.5049832 -1.5037398 -1.5034041 -1.5026899 -1.5020470 -1.5019881 -1.5019430 -1.5012473 -1.5009933 -1.4994533 -1.4989973 -1.4969401 -1.4964548 -0.2997341 -0.1744160 -0.0938130 -0.0833321 0.1967390 0.2328885 0.2807895 0.4575848 0.4634112 0.4970457 0.4973064 0.4993074 0.5086392 0.5131748 0.5323307 0.5347595 0.5548169 0.5687840 0.7259667 0.7887213 0.7979502 0.8705375 0.9143741 0.9555414 0.9793890 1.0161704 1.0407136 1.0508386 1.1382490 1.1740091 1.1988807 1.2262667 1.2944294 1.3918533 1.3969275 1.4135513 1.4524490 1.4639916 1.4673071 1.4847941 1.5138314 1.5607498 1.6262394 1.7328603 1.7347567 1.7404270 1.7523303 1.7784908 1.8208179 1.8313569 1.8800307 1.9065450 1.9180470 1.9853716 1.9874279 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2039.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.27711 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140839 -6.5140599 -6.5140557 -6.5119929 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045458 -6.5044723 -5.7619228 -5.7619188 -3.3037079 -3.3036993 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164232 -1.5159610 -1.5102832 -1.5100576 -1.5088008 -1.5079007 -1.5055330 -1.5049848 -1.5037405 -1.5034062 -1.5026875 -1.5020468 -1.5019876 -1.5019434 -1.5012473 -1.5009940 -1.4994523 -1.4989996 -1.4969376 -1.4964557 -0.2995616 -0.1747465 -0.0937571 -0.0833311 0.1965515 0.2325296 0.2814202 0.4578943 0.4634351 0.4972146 0.4973164 0.4993294 0.5086048 0.5131461 0.5323606 0.5346955 0.5548235 0.5688502 0.7262178 0.7889885 0.7975346 0.8704627 0.9143211 0.9553156 0.9792672 1.0161092 1.0408569 1.0502556 1.1382628 1.1731820 1.1983479 1.2259268 1.2945325 1.3919608 1.3969023 1.4135422 1.4521194 1.4647482 1.4678342 1.4846229 1.5142785 1.5610896 1.6273308 1.7329441 1.7353465 1.7408148 1.7530148 1.7787834 1.8214174 1.8313499 1.8796897 1.9059084 1.9179189 1.9855277 1.9874668 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2132.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.27811 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140839 -6.5140600 -6.5140558 -6.5119929 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045457 -6.5044724 -5.7619228 -5.7619188 -3.3037079 -3.3036993 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164224 -1.5159624 -1.5102831 -1.5100580 -1.5087988 -1.5079025 -1.5055313 -1.5049864 -1.5037411 -1.5034083 -1.5026852 -1.5020467 -1.5019872 -1.5019438 -1.5012473 -1.5009948 -1.4994513 -1.4990019 -1.4969350 -1.4964565 -0.2993885 -0.1750773 -0.0937012 -0.0833297 0.1963647 0.2321717 0.2820519 0.4582031 0.4634585 0.4973266 0.4973810 0.4993515 0.5085703 0.5131173 0.5323898 0.5346313 0.5548302 0.5689158 0.7264701 0.7892565 0.7971226 0.8703872 0.9142668 0.9550835 0.9791517 1.0160477 1.0410011 1.0496744 1.1382726 1.1723604 1.1978154 1.2255881 1.2946363 1.3920665 1.3968668 1.4135401 1.4517908 1.4655084 1.4683625 1.4844518 1.5147290 1.5614306 1.6284233 1.7330242 1.7359370 1.7411981 1.7536985 1.7790402 1.8219917 1.8313814 1.8793630 1.9052756 1.9178042 1.9856845 1.9875050 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) : 0.1 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 15 706 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2039.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.27912 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5140838 -6.5140600 -6.5140558 -6.5119929 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045456 -6.5044725 -5.7619228 -5.7619188 -3.3037079 -3.3036994 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164215 -1.5159637 -1.5102830 -1.5100584 -1.5087967 -1.5079044 -1.5055297 -1.5049880 -1.5037417 -1.5034104 -1.5026828 -1.5020465 -1.5019867 -1.5019442 -1.5012473 -1.5009955 -1.4994503 -1.4990041 -1.4969325 -1.4964574 -0.2992148 -0.1754085 -0.0936452 -0.0833281 0.1961785 0.2318148 0.2826845 0.4585110 0.4634815 0.4973368 0.4975451 0.4993736 0.5085359 0.5130885 0.5324184 0.5345670 0.5548370 0.5689808 0.7267238 0.7895252 0.7967141 0.8703111 0.9142112 0.9548451 0.9790425 1.0159860 1.0411462 1.0490951 1.1382782 1.1715445 1.1972831 1.2252505 1.2947411 1.3921705 1.3968209 1.4135451 1.4514631 1.4662720 1.4688921 1.4842808 1.5151830 1.5617728 1.6295170 1.7331005 1.7365285 1.7415768 1.7543812 1.7792610 1.8225397 1.8314519 1.8790517 1.9046468 1.9177030 1.9858420 1.9875425 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) : 0.1 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 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2039.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.28012 0.00000 0.00000 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140838 -6.5140601 -6.5140559 -6.5119929 -6.5119876 -6.5116798 -6.5116702 -6.5045850 -6.5045836 -6.5045455 -6.5044727 -5.7619228 -5.7619188 -3.3037079 -3.3036994 -3.2772278 -3.2772262 -3.2565219 -3.2565204 -1.5164207 -1.5159651 -1.5102829 -1.5100588 -1.5087947 -1.5079063 -1.5055281 -1.5049896 -1.5037423 -1.5034124 -1.5026805 -1.5020464 -1.5019862 -1.5019447 -1.5012473 -1.5009962 -1.4994493 -1.4990064 -1.4969299 -1.4964582 -0.2990405 -0.1757401 -0.0935892 -0.0833262 0.1959929 0.2314589 0.2833181 0.4588182 0.4635039 0.4973470 0.4977067 0.4993957 0.5085015 0.5130596 0.5324463 0.5345024 0.5548440 0.5690453 0.7269788 0.7897948 0.7963094 0.8702344 0.9141542 0.9546005 0.9789395 1.0159240 1.0412923 1.0485177 1.1382793 1.1707346 1.1967512 1.2249141 1.2948466 1.3922728 1.3967648 1.4135573 1.4511364 1.4670390 1.4694230 1.4841099 1.5156405 1.5621162 1.6306119 1.7331730 1.7371209 1.7419509 1.7550627 1.7794455 1.8230602 1.8315616 1.8787567 1.9040221 1.9176153 1.9860002 1.9875794 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28112 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5140837 -6.5140602 -6.5140560 -6.5119928 -6.5119869 -6.5116765 -6.5116653 -6.5045826 -6.5045803 -6.5045429 -6.5044727 -5.7619228 -5.7619188 -3.3037079 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163753 -1.5159189 -1.5102817 -1.5100485 -1.5087927 -1.5079082 -1.5055265 -1.5049913 -1.5036868 -1.5033939 -1.5025949 -1.5020462 -1.5019858 -1.5019440 -1.5012473 -1.5009970 -1.4994429 -1.4989730 -1.4969161 -1.4964589 -0.2988653 -0.1760717 -0.0935331 -0.0833241 0.1958082 0.2311039 0.2839527 0.4591251 0.4635261 0.4973574 0.4978665 0.4994179 0.5084670 0.5130307 0.5324816 0.5344417 0.5548512 0.5691093 0.7272351 0.7900652 0.7959092 0.8701571 0.9140970 0.9543498 0.9788426 1.0158618 1.0414394 1.0479426 1.1382755 1.1699376 1.1962352 1.2245801 1.2949647 1.3923734 1.3967040 1.4135774 1.4508108 1.4678408 1.4699595 1.4839590 1.5161014 1.5624632 1.6318004 1.7332522 1.7377141 1.7423203 1.7557513 1.7795959 1.8235654 1.8317108 1.8785212 1.9034014 1.9175808 1.9861591 1.9876154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28213 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140837 -6.5140602 -6.5140560 -6.5119928 -6.5119869 -6.5116765 -6.5116653 -6.5045826 -6.5045803 -6.5045428 -6.5044728 -5.7619228 -5.7619188 -3.3037078 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163746 -1.5159203 -1.5102815 -1.5100488 -1.5087906 -1.5079101 -1.5055248 -1.5049929 -1.5036877 -1.5033960 -1.5025928 -1.5020460 -1.5019853 -1.5019444 -1.5012473 -1.5009977 -1.4994420 -1.4989752 -1.4969135 -1.4964597 -0.2986898 -0.1764039 -0.0934770 -0.0833217 0.1956240 0.2307499 0.2845881 0.4594306 0.4635475 0.4973677 0.4980234 0.4994402 0.5084326 0.5130017 0.5325081 0.5343768 0.5548585 0.5691724 0.7274928 0.7903363 0.7955118 0.8700791 0.9140372 0.9540931 0.9787518 1.0157993 1.0415874 1.0473691 1.1382664 1.1691411 1.1957038 1.2242460 1.2950719 1.3924723 1.3966277 1.4136041 1.4504861 1.4686142 1.4704929 1.4837882 1.5165657 1.5628090 1.6328976 1.7333171 1.7383081 1.7426848 1.7564299 1.7797085 1.8240273 1.8318993 1.8782624 1.9027849 1.9175207 1.9863186 1.9876508 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28313 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140836 -6.5140603 -6.5140561 -6.5119928 -6.5119869 -6.5116765 -6.5116653 -6.5045826 -6.5045803 -6.5045426 -6.5044729 -5.7619228 -5.7619188 -3.3037078 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163739 -1.5159218 -1.5102814 -1.5100492 -1.5087886 -1.5079120 -1.5055232 -1.5049945 -1.5036885 -1.5033982 -1.5025906 -1.5020459 -1.5019848 -1.5019448 -1.5012472 -1.5009984 -1.4994410 -1.4989774 -1.4969109 -1.4964606 -0.2985137 -0.1767364 -0.0934208 -0.0833191 0.1954405 0.2303969 0.2852245 0.4597354 0.4635683 0.4973781 0.4981779 0.4994625 0.5083982 0.5129727 0.5325341 0.5343117 0.5548659 0.5692348 0.7277517 0.7906083 0.7951182 0.8700004 0.9139760 0.9538305 0.9786668 1.0157365 1.0417363 1.0467977 1.1382515 1.1683519 1.1951728 1.2239130 1.2951800 1.3925695 1.3965415 1.4136382 1.4501623 1.4693905 1.4710274 1.4836177 1.5170333 1.5631561 1.6339959 1.7333781 1.7389031 1.7430445 1.7571066 1.7797858 1.8244589 1.8321268 1.8780225 1.9021727 1.9174744 1.9864788 1.9876853 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28414 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140836 -6.5140604 -6.5140562 -6.5119928 -6.5119869 -6.5116765 -6.5116653 -6.5045826 -6.5045803 -6.5045425 -6.5044731 -5.7619228 -5.7619188 -3.3037078 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163732 -1.5159232 -1.5102813 -1.5100496 -1.5087865 -1.5079140 -1.5055215 -1.5049961 -1.5036893 -1.5034003 -1.5025885 -1.5020457 -1.5019844 -1.5019453 -1.5012472 -1.5009992 -1.4994401 -1.4989795 -1.4969083 -1.4964614 -0.2983369 -0.1770692 -0.0933647 -0.0833163 0.1952577 0.2300448 0.2858617 0.4600393 0.4635887 0.4973886 0.4983301 0.4994849 0.5083638 0.5129436 0.5325593 0.5342465 0.5548735 0.5692965 0.7280120 0.7908810 0.7947284 0.8699210 0.9139134 0.9535622 0.9785876 1.0156735 1.0418862 1.0462284 1.1382304 1.1675706 1.1946422 1.2235811 1.2952889 1.3926651 1.3964454 1.4136794 1.4498396 1.4701696 1.4715632 1.4834473 1.5175044 1.5635044 1.6350952 1.7334352 1.7394989 1.7433991 1.7577812 1.7798286 1.8248591 1.8323930 1.8778023 1.9015649 1.9174422 1.9866397 1.9877190 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28514 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5140835 -6.5140604 -6.5140562 -6.5119928 -6.5119869 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045424 -6.5044732 -5.7619228 -5.7619189 -3.3037078 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163725 -1.5159247 -1.5102812 -1.5100499 -1.5087844 -1.5079159 -1.5055199 -1.5049977 -1.5036901 -1.5034024 -1.5025864 -1.5020455 -1.5019839 -1.5019457 -1.5012472 -1.5009999 -1.4994392 -1.4989816 -1.4969057 -1.4964623 -0.2981596 -0.1774024 -0.0933085 -0.0833132 0.1950756 0.2296937 0.2864998 0.4603423 0.4636085 0.4973991 0.4984800 0.4995073 0.5083293 0.5129144 0.5325838 0.5341811 0.5548812 0.5693574 0.7282736 0.7911545 0.7943424 0.8698411 0.9138492 0.9532883 0.9785141 1.0156103 1.0420370 1.0456612 1.1382027 1.1667976 1.1941119 1.2232504 1.2953987 1.3927591 1.3963398 1.4137278 1.4495179 1.4709515 1.4721002 1.4832770 1.5179787 1.5638539 1.6361955 1.7334884 1.7400955 1.7437486 1.7584531 1.7798378 1.8252271 1.8326973 1.8776027 1.9009615 1.9174241 1.9868013 1.9877519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28614 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140834 -6.5140605 -6.5140563 -6.5119928 -6.5119869 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045423 -6.5044733 -5.7619228 -5.7619189 -3.3037078 -3.3036994 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163717 -1.5159261 -1.5102811 -1.5100503 -1.5087824 -1.5079178 -1.5055182 -1.5049994 -1.5036909 -1.5034045 -1.5025842 -1.5020454 -1.5019834 -1.5019462 -1.5012472 -1.5010006 -1.4994382 -1.4989838 -1.4969032 -1.4964631 -0.2979817 -0.1777358 -0.0932522 -0.0833098 0.1948942 0.2293437 0.2871388 0.4606446 0.4636277 0.4974097 0.4986276 0.4995298 0.5082949 0.5128852 0.5326076 0.5341155 0.5548891 0.5694175 0.7285365 0.7914288 0.7939602 0.8697604 0.9137836 0.9530088 0.9784461 1.0155468 1.0421888 1.0450961 1.1381677 1.1660334 1.1935820 1.2229208 1.2955093 1.3928515 1.3962249 1.4137831 1.4491972 1.4717360 1.4726383 1.4831070 1.5184564 1.5642046 1.6372967 1.7335377 1.7406930 1.7440930 1.7591221 1.7798145 1.8255621 1.8330389 1.8774243 1.9003627 1.9174202 1.9869635 1.9877839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28715 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140834 -6.5140606 -6.5140564 -6.5119929 -6.5119869 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045422 -6.5044734 -5.7619228 -5.7619189 -3.3037078 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163710 -1.5159275 -1.5102810 -1.5100506 -1.5087803 -1.5079197 -1.5055165 -1.5050010 -1.5036916 -1.5034066 -1.5025821 -1.5020452 -1.5019830 -1.5019466 -1.5012471 -1.5010014 -1.4994373 -1.4989859 -1.4969006 -1.4964640 -0.2978032 -0.1780695 -0.0931960 -0.0833063 0.1947136 0.2289946 0.2877787 0.4609460 0.4636463 0.4974204 0.4987729 0.4995524 0.5082605 0.5128559 0.5326307 0.5340498 0.5548972 0.5694768 0.7288008 0.7917039 0.7935819 0.8696792 0.9137165 0.9527239 0.9783836 1.0154830 1.0423415 1.0445333 1.1381248 1.1652787 1.1930525 1.2225922 1.2956207 1.3929424 1.3961008 1.4138453 1.4488774 1.4725231 1.4731775 1.4829371 1.5189374 1.5645566 1.6383989 1.7335831 1.7412913 1.7444321 1.7597875 1.7797602 1.8258633 1.8334171 1.8772676 1.8997686 1.9174307 1.9871263 1.9878151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28815 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141092 -6.5140833 -6.5140607 -6.5140564 -6.5119929 -6.5119869 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045421 -6.5044736 -5.7619227 -5.7619189 -3.3037078 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163703 -1.5159290 -1.5102808 -1.5100510 -1.5087782 -1.5079217 -1.5055149 -1.5050026 -1.5036924 -1.5034086 -1.5025799 -1.5020450 -1.5019825 -1.5019471 -1.5012471 -1.5010021 -1.4994363 -1.4989880 -1.4968980 -1.4964648 -0.2976241 -0.1784035 -0.0931397 -0.0833025 0.1945336 0.2286465 0.2884194 0.4612465 0.4636644 0.4974311 0.4989159 0.4995750 0.5082261 0.5128266 0.5326531 0.5339839 0.5549053 0.5695353 0.7290663 0.7919797 0.7932075 0.8695972 0.9136478 0.9524338 0.9783263 1.0154190 1.0424952 1.0439726 1.1380735 1.1645342 1.1925235 1.2222648 1.2957329 1.3930317 1.3959678 1.4139141 1.4485587 1.4733126 1.4737178 1.4827675 1.5194216 1.5649097 1.6395020 1.7336246 1.7418904 1.7447658 1.7604488 1.7796764 1.8261301 1.8338308 1.8771332 1.8991791 1.9174557 1.9872898 1.9878453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.28916 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140833 -6.5140607 -6.5140565 -6.5119929 -6.5119869 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045420 -6.5044737 -5.7619227 -5.7619189 -3.3037077 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163696 -1.5159304 -1.5102807 -1.5100514 -1.5087761 -1.5079236 -1.5055132 -1.5050043 -1.5036932 -1.5034107 -1.5025778 -1.5020449 -1.5019821 -1.5019476 -1.5012471 -1.5010028 -1.4994354 -1.4989901 -1.4968955 -1.4964657 -0.2974444 -0.1787377 -0.0930834 -0.0832986 0.1943545 0.2282994 0.2890609 0.4615462 0.4636818 0.4974418 0.4990567 0.4995976 0.5081917 0.5127972 0.5326747 0.5339179 0.5549137 0.5695930 0.7293332 0.7922564 0.7928370 0.8695147 0.9135776 0.9521386 0.9782743 1.0153547 1.0426498 1.0434143 1.1380130 1.1638005 1.1919948 1.2219384 1.2958460 1.3931194 1.3958263 1.4139894 1.4482409 1.4741045 1.4742591 1.4825983 1.5199091 1.5652641 1.6406060 1.7336621 1.7424904 1.7450941 1.7611052 1.7795649 1.8263619 1.8342791 1.8770216 1.8985945 1.9174954 1.9874540 1.9878746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2114.628 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29016 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140832 -6.5140608 -6.5140566 -6.5119929 -6.5119868 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045418 -6.5044738 -5.7619227 -5.7619189 -3.3037077 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163688 -1.5159318 -1.5102806 -1.5100517 -1.5087740 -1.5079255 -1.5055115 -1.5050059 -1.5036940 -1.5034128 -1.5025756 -1.5020447 -1.5019816 -1.5019480 -1.5012470 -1.5010036 -1.4994345 -1.4989922 -1.4968929 -1.4964665 -0.2972641 -0.1790723 -0.0930271 -0.0832944 0.1941761 0.2279532 0.2897032 0.4618450 0.4636987 0.4974526 0.4991952 0.4996203 0.5081573 0.5127678 0.5326955 0.5338517 0.5549222 0.5696497 0.7296014 0.7924706 0.7925338 0.8694314 0.9135057 0.9518384 0.9782272 1.0152902 1.0428054 1.0428583 1.1379427 1.1630785 1.1914665 1.2216132 1.2959599 1.3932057 1.3956764 1.4140710 1.4479242 1.4748015 1.4748987 1.4824293 1.5203998 1.5656197 1.6417108 1.7336957 1.7430911 1.7454168 1.7617557 1.7794280 1.8265583 1.8347607 1.8769329 1.8980148 1.9175498 1.9876187 1.9879029 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.7 (INIT = 0.1 + K-POINTS = 0.6) > SUM OF WALL CLOCK TIMES: 0.7 (INIT = 0.1 + K-POINTS = 0.6) Maximum WALL clock time: 332.700774908066 Maximum CPU time: 331.000000000000