FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 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)) : 0.070 4984.481 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 = 0.3 K= 0.29116 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5140832 -6.5140609 -6.5140566 -6.5119929 -6.5119868 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045417 -6.5044740 -5.7619227 -5.7619189 -3.3037077 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163681 -1.5159333 -1.5102805 -1.5100521 -1.5087719 -1.5079275 -1.5055098 -1.5050075 -1.5036947 -1.5034149 -1.5025735 -1.5020445 -1.5019811 -1.5019485 -1.5012470 -1.5010043 -1.4994335 -1.4989943 -1.4968904 -1.4964674 -0.2970832 -0.1794071 -0.0929707 -0.0832900 0.1939984 0.2276081 0.2903463 0.4621430 0.4637149 0.4974635 0.4993315 0.4996431 0.5081229 0.5127383 0.5327156 0.5337854 0.5549308 0.5697055 0.7298709 0.7921081 0.7928120 0.8693476 0.9134323 0.9515333 0.9781851 1.0152254 1.0423046 1.0429620 1.1378616 1.1623688 1.1909387 1.2212890 1.2960746 1.3932904 1.3955184 1.4141587 1.4476084 1.4753447 1.4756951 1.4822608 1.5208937 1.5659766 1.6428164 1.7337253 1.7436927 1.7457339 1.7623991 1.7792678 1.8267190 1.8352745 1.8768674 1.8974402 1.9176191 1.9877841 1.9879303 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)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.29217 0.00000 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140831 -6.5140609 -6.5140567 -6.5119929 -6.5119868 -6.5116765 -6.5116654 -6.5045826 -6.5045803 -6.5045416 -6.5044741 -5.7619227 -5.7619189 -3.3037077 -3.3036995 -3.2772278 -3.2772258 -3.2565218 -3.2565204 -1.5163673 -1.5159347 -1.5102803 -1.5100524 -1.5087698 -1.5079294 -1.5055081 -1.5050092 -1.5036955 -1.5034169 -1.5025714 -1.5020443 -1.5019807 -1.5019490 -1.5012469 -1.5010050 -1.4994326 -1.4989963 -1.4968878 -1.4964682 -0.2969017 -0.1797421 -0.0929143 -0.0832854 0.1938216 0.2272640 0.2909903 0.4624400 0.4637305 0.4974744 0.4994656 0.4996659 0.5080885 0.5127087 0.5327349 0.5337189 0.5549395 0.5697604 0.7301416 0.7917496 0.7930909 0.8692630 0.9133572 0.9512235 0.9781478 1.0151603 1.0417533 1.0431195 1.1377690 1.1616723 1.1904113 1.2209658 1.2961901 1.3933737 1.3953528 1.4142522 1.4472937 1.4758887 1.4764937 1.4820929 1.5213907 1.5663346 1.6439228 1.7337509 1.7442951 1.7460452 1.7630342 1.7790872 1.8268438 1.8358192 1.8768251 1.8968706 1.9177035 1.9879501 1.9879566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29317 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140844 -6.5140610 -6.5140570 -6.5119930 -6.5119868 -6.5116776 -6.5116691 -6.5045845 -6.5045804 -6.5045458 -6.5044758 -5.7619227 -5.7619189 -3.3037077 -3.3036996 -3.2772293 -3.2772258 -3.2565221 -3.2565205 -1.5163882 -1.5159487 -1.5102918 -1.5100590 -1.5087703 -1.5079322 -1.5055540 -1.5050270 -1.5037161 -1.5034190 -1.5025962 -1.5020580 -1.5019859 -1.5019499 -1.5012525 -1.5010095 -1.4994337 -1.4990273 -1.4969124 -1.4965017 -0.2967197 -0.1800776 -0.0928580 -0.0832808 0.1936454 0.2269208 0.2916346 0.4627333 0.4637444 0.4974816 0.4995931 0.4996887 0.5080541 0.5126775 0.5327524 0.5336523 0.5549485 0.5698143 0.7304003 0.7913897 0.7933706 0.8691776 0.9132804 0.9509091 0.9781119 1.0150887 1.0412029 1.0432749 1.1376623 1.1609893 1.1898809 1.2206437 1.2963064 1.3934547 1.3951781 1.4143477 1.4469758 1.4764114 1.4772924 1.4819208 1.5218903 1.5666915 1.6450263 1.7337724 1.7448589 1.7462752 1.7636569 1.7788861 1.8269092 1.8363850 1.8768059 1.8962817 1.9177552 1.9879809 1.9881036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29418 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140844 -6.5140611 -6.5140570 -6.5119930 -6.5119868 -6.5116776 -6.5116691 -6.5045845 -6.5045804 -6.5045456 -6.5044759 -5.7619227 -5.7619189 -3.3037077 -3.3036996 -3.2772293 -3.2772258 -3.2565221 -3.2565205 -1.5163875 -1.5159501 -1.5102916 -1.5100594 -1.5087682 -1.5079342 -1.5055523 -1.5050287 -1.5037168 -1.5034210 -1.5025940 -1.5020579 -1.5019854 -1.5019503 -1.5012525 -1.5010103 -1.4994327 -1.4990295 -1.4969100 -1.4965026 -0.2965370 -0.1804132 -0.0928016 -0.0832758 0.1934701 0.2265787 0.2922800 0.4630286 0.4637586 0.4974926 0.4997116 0.4997229 0.5080197 0.5126478 0.5327700 0.5335855 0.5549575 0.5698672 0.7306737 0.7910394 0.7936512 0.8690917 0.9132020 0.9505902 0.9780837 1.0150231 1.0406566 1.0434343 1.1375439 1.1603221 1.1893544 1.2203227 1.2964235 1.3935351 1.3949978 1.4144523 1.4466631 1.4769559 1.4780951 1.4817550 1.5223936 1.5670520 1.6461341 1.7337900 1.7454627 1.7465748 1.7642694 1.7786741 1.8269625 1.8369876 1.8768097 1.8957221 1.9178695 1.9880051 1.9882708 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29518 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5140843 -6.5140611 -6.5140571 -6.5119930 -6.5119868 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045455 -6.5044760 -5.7619227 -5.7619189 -3.3037077 -3.3036996 -3.2772293 -3.2772258 -3.2565221 -3.2565205 -1.5163868 -1.5159516 -1.5102915 -1.5100597 -1.5087661 -1.5079361 -1.5055507 -1.5050304 -1.5037175 -1.5034231 -1.5025918 -1.5020578 -1.5019850 -1.5019508 -1.5012525 -1.5010110 -1.4994318 -1.4990317 -1.4969077 -1.4965034 -0.2963537 -0.1807489 -0.0927452 -0.0832707 0.1932956 0.2262376 0.2929263 0.4633230 0.4637722 0.4975037 0.4997346 0.4998505 0.5079854 0.5126181 0.5327869 0.5335186 0.5549667 0.5699191 0.7309484 0.7906931 0.7939324 0.8690053 0.9131218 0.9502671 0.9780599 1.0149573 1.0401128 1.0435947 1.1374111 1.1596711 1.1888284 1.2200027 1.2965415 1.3936141 1.3948105 1.4145621 1.4463515 1.4775001 1.4788997 1.4815907 1.5229000 1.5674137 1.6472426 1.7338035 1.7460674 1.7468684 1.7648666 1.7784524 1.8269800 1.8376173 1.8768360 1.8951680 1.9179993 1.9880282 1.9884385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29618 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140842 -6.5140612 -6.5140572 -6.5119930 -6.5119868 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045454 -6.5044762 -5.7619227 -5.7619189 -3.3037077 -3.3036997 -3.2772293 -3.2772258 -3.2565221 -3.2565205 -1.5163861 -1.5159530 -1.5102914 -1.5100601 -1.5087641 -1.5079381 -1.5055490 -1.5050321 -1.5037183 -1.5034251 -1.5025896 -1.5020577 -1.5019845 -1.5019513 -1.5012525 -1.5010117 -1.4994308 -1.4990338 -1.4969053 -1.4965043 -0.2961698 -0.1810849 -0.0926888 -0.0832653 0.1931220 0.2258976 0.2935732 0.4636165 0.4637852 0.4975148 0.4997576 0.4999760 0.5079511 0.5125883 0.5328030 0.5334516 0.5549761 0.5699699 0.7312244 0.7903510 0.7942145 0.8689181 0.9130399 0.9499398 0.9780403 1.0148912 1.0395716 1.0437561 1.1372629 1.1590371 1.1883029 1.2196838 1.2966602 1.3936917 1.3946167 1.4146767 1.4460408 1.4780429 1.4797062 1.4814291 1.5234096 1.5677765 1.6483516 1.7338130 1.7466728 1.7471558 1.7654450 1.7782258 1.8269621 1.8382727 1.8768844 1.8946193 1.9181447 1.9880501 1.9886068 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29719 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140842 -6.5140613 -6.5140572 -6.5119930 -6.5119868 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045453 -6.5044763 -5.7619227 -5.7619189 -3.3037076 -3.3036997 -3.2772293 -3.2772258 -3.2565221 -3.2565205 -1.5163854 -1.5159545 -1.5102912 -1.5100605 -1.5087620 -1.5079400 -1.5055474 -1.5050338 -1.5037190 -1.5034272 -1.5025874 -1.5020576 -1.5019841 -1.5019518 -1.5012524 -1.5010125 -1.4994298 -1.4990360 -1.4969029 -1.4965052 -0.2959853 -0.1814211 -0.0926323 -0.0832598 0.1929491 0.2255586 0.2942209 0.4637974 0.4639091 0.4975260 0.4997807 0.5000993 0.5079167 0.5125585 0.5328182 0.5333845 0.5549856 0.5700197 0.7315017 0.7900131 0.7944973 0.8688303 0.9129562 0.9496084 0.9780249 1.0148249 1.0390330 1.0439184 1.1370985 1.1584213 1.1877779 1.2193659 1.2967798 1.3937680 1.3944165 1.4147960 1.4457311 1.4785825 1.4805145 1.4812722 1.5239221 1.5681406 1.6494613 1.7338185 1.7472790 1.7474370 1.7660000 1.7780001 1.8269090 1.8389527 1.8769543 1.8940761 1.9183058 1.9880709 1.9887757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29819 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5140841 -6.5140613 -6.5140573 -6.5119930 -6.5119868 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045452 -6.5044764 -5.7619227 -5.7619189 -3.3037076 -3.3036997 -3.2772293 -3.2772258 -3.2565220 -3.2565206 -1.5163847 -1.5159559 -1.5102911 -1.5100609 -1.5087599 -1.5079420 -1.5055457 -1.5050355 -1.5037197 -1.5034292 -1.5025853 -1.5020575 -1.5019836 -1.5019523 -1.5012524 -1.5010132 -1.4994289 -1.4990381 -1.4969006 -1.4965061 -0.2958003 -0.1817575 -0.0925759 -0.0832541 0.1927771 0.2252206 0.2948693 0.4638089 0.4642008 0.4975372 0.4998038 0.5002206 0.5078824 0.5125287 0.5328326 0.5333172 0.5549953 0.5700684 0.7317803 0.7896793 0.7947809 0.8687418 0.9128707 0.9492731 0.9780135 1.0147583 1.0384971 1.0440817 1.1369166 1.1578247 1.1872534 1.2190490 1.2969001 1.3938430 1.3942104 1.4149198 1.4454224 1.4791140 1.4811246 1.4813246 1.5244377 1.5685059 1.6505714 1.7338198 1.7477118 1.7478859 1.7665259 1.7777823 1.8268215 1.8396559 1.8770451 1.8935387 1.9184828 1.9880904 1.9889452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.29920 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5140841 -6.5140614 -6.5140574 -6.5119930 -6.5119868 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045451 -6.5044766 -5.7619227 -5.7619189 -3.3037076 -3.3036997 -3.2772293 -3.2772258 -3.2565220 -3.2565206 -1.5163839 -1.5159574 -1.5102910 -1.5100613 -1.5087578 -1.5079440 -1.5055440 -1.5050372 -1.5037204 -1.5034312 -1.5025831 -1.5020573 -1.5019832 -1.5019528 -1.5012523 -1.5010139 -1.4994279 -1.4990402 -1.4968982 -1.4965070 -0.2956146 -0.1820941 -0.0925194 -0.0832483 0.1926059 0.2248836 0.2955184 0.4638197 0.4644916 0.4975485 0.4998269 0.5003398 0.5078481 0.5124988 0.5328461 0.5332498 0.5550051 0.5701159 0.7320602 0.7893498 0.7950652 0.8686527 0.9127834 0.9489340 0.9780059 1.0146914 1.0379638 1.0442459 1.1367162 1.1572484 1.1867293 1.2187332 1.2970212 1.3939166 1.3939985 1.4150479 1.4451148 1.4796236 1.4810003 1.4821365 1.5249563 1.5688724 1.6516821 1.7338171 1.7479802 1.7484937 1.7670156 1.7775808 1.8267001 1.8403811 1.8771560 1.8930070 1.9186758 1.9881087 1.9891153 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30020 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140840 -6.5140615 -6.5140574 -6.5119931 -6.5119867 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045450 -6.5044767 -5.7619227 -5.7619190 -3.3037076 -3.3036997 -3.2772293 -3.2772258 -3.2565220 -3.2565206 -1.5163832 -1.5159588 -1.5102908 -1.5100616 -1.5087556 -1.5079459 -1.5055423 -1.5050389 -1.5037211 -1.5034332 -1.5025809 -1.5020572 -1.5019828 -1.5019533 -1.5012523 -1.5010147 -1.4994270 -1.4990423 -1.4968959 -1.4965078 -0.2954283 -0.1824308 -0.0924629 -0.0832423 0.1924356 0.2245477 0.2961682 0.4638297 0.4647814 0.4975599 0.4998501 0.5004570 0.5078139 0.5124688 0.5328588 0.5331822 0.5550150 0.5701623 0.7323413 0.7890245 0.7953503 0.8685630 0.9126943 0.9485912 0.9780021 1.0146243 1.0374333 1.0444112 1.1364965 1.1566932 1.1862058 1.2184183 1.2971432 1.3937811 1.3939889 1.4151799 1.4448081 1.4800585 1.4809518 1.4829500 1.5254779 1.5692401 1.6527932 1.7338103 1.7482420 1.7491021 1.7674602 1.7774056 1.8265456 1.8411273 1.8772860 1.8924811 1.9188849 1.9881258 1.9892859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30120 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140840 -6.5140615 -6.5140575 -6.5119931 -6.5119867 -6.5116776 -6.5116692 -6.5045845 -6.5045804 -6.5045449 -6.5044768 -5.7619227 -5.7619190 -3.3037076 -3.3036997 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163825 -1.5159603 -1.5102907 -1.5100620 -1.5087535 -1.5079479 -1.5055406 -1.5050406 -1.5037218 -1.5034352 -1.5025787 -1.5020571 -1.5019823 -1.5019538 -1.5012523 -1.5010154 -1.4994260 -1.4990444 -1.4968935 -1.4965087 -0.2952415 -0.1827678 -0.0924065 -0.0832361 0.1922661 0.2242128 0.2968187 0.4638390 0.4650703 0.4975713 0.4998734 0.5005721 0.5077796 0.5124388 0.5328705 0.5331146 0.5550251 0.5702076 0.7326238 0.7887035 0.7956362 0.8684725 0.9126033 0.9482449 0.9780020 1.0145570 1.0369056 1.0445774 1.1362564 1.1561603 1.1856828 1.2181045 1.2972659 1.3935585 1.3940600 1.4153158 1.4445025 1.4802645 1.4811337 1.4837651 1.5260024 1.5696089 1.6539047 1.7337994 1.7484972 1.7497114 1.7678493 1.7772683 1.8263587 1.8418932 1.8774343 1.8919612 1.9191102 1.9881415 1.9894571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30221 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141083 -6.5140839 -6.5140616 -6.5140576 -6.5119931 -6.5119867 -6.5116776 -6.5116693 -6.5045845 -6.5045804 -6.5045448 -6.5044770 -5.7619227 -5.7619190 -3.3037076 -3.3036997 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163818 -1.5159617 -1.5102905 -1.5100624 -1.5087514 -1.5079499 -1.5055389 -1.5050423 -1.5037225 -1.5034372 -1.5025765 -1.5020570 -1.5019819 -1.5019543 -1.5012522 -1.5010161 -1.4994251 -1.4990465 -1.4968912 -1.4965096 -0.2950540 -0.1831050 -0.0923500 -0.0832298 0.1920975 0.2238789 0.2974699 0.4638475 0.4653583 0.4975828 0.4998967 0.5006852 0.5077454 0.5124087 0.5328815 0.5330468 0.5550353 0.5702516 0.7329076 0.7883867 0.7959228 0.8683815 0.9125104 0.9478952 0.9780053 1.0144893 1.0363807 1.0447446 1.1359951 1.1556504 1.1851603 1.2177917 1.2973894 1.3933310 1.3941298 1.4154552 1.4441979 1.4802281 1.4815593 1.4845819 1.5265299 1.5699789 1.6550165 1.7337843 1.7487457 1.7503214 1.7681715 1.7771814 1.8261404 1.8426779 1.8775998 1.8914474 1.9193518 1.9881559 1.9896288 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30321 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140839 -6.5140617 -6.5140576 -6.5119931 -6.5119867 -6.5116776 -6.5116693 -6.5045845 -6.5045804 -6.5045447 -6.5044771 -5.7619227 -5.7619190 -3.3037075 -3.3036997 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163810 -1.5159631 -1.5102904 -1.5100628 -1.5087493 -1.5079518 -1.5055373 -1.5050440 -1.5037232 -1.5034392 -1.5025743 -1.5020568 -1.5019814 -1.5019548 -1.5012521 -1.5010169 -1.4994241 -1.4990486 -1.4968888 -1.4965105 -0.2948660 -0.1834423 -0.0922935 -0.0832234 0.1919297 0.2235461 0.2981217 0.4638553 0.4656454 0.4975943 0.4999201 0.5007962 0.5077112 0.5123786 0.5328915 0.5329790 0.5550457 0.5702944 0.7331926 0.7880742 0.7962102 0.8682898 0.9124156 0.9475421 0.9780121 1.0144215 1.0358588 1.0449127 1.1357119 1.1551643 1.1846384 1.2174799 1.2975137 1.3930987 1.3941984 1.4155981 1.4438943 1.4801074 1.4820704 1.4854002 1.5270603 1.5703501 1.6561286 1.7337652 1.7489873 1.7509321 1.7684154 1.7771574 1.8258916 1.8434802 1.8777814 1.8909397 1.9196098 1.9881690 1.9898010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30422 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140838 -6.5140617 -6.5140577 -6.5119931 -6.5119867 -6.5116775 -6.5116693 -6.5045845 -6.5045804 -6.5045446 -6.5044773 -5.7619227 -5.7619190 -3.3037075 -3.3036998 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163803 -1.5159646 -1.5102902 -1.5100631 -1.5087471 -1.5079538 -1.5055355 -1.5050457 -1.5037239 -1.5034412 -1.5025721 -1.5020567 -1.5019810 -1.5019553 -1.5012521 -1.5010176 -1.4994232 -1.4990507 -1.4968865 -1.4965114 -0.2946773 -0.1837798 -0.0922370 -0.0832168 0.1917629 0.2232143 0.2987742 0.4638622 0.4659315 0.4976059 0.4999434 0.5009053 0.5076770 0.5123485 0.5329006 0.5329110 0.5550563 0.5703360 0.7334789 0.7877661 0.7964983 0.8681974 0.9123188 0.9471859 0.9780221 1.0143534 1.0353397 1.0450818 1.1354060 1.1547026 1.1841170 1.2171690 1.2976388 1.3928619 1.3942657 1.4157441 1.4435917 1.4799616 1.4826079 1.4862200 1.5275936 1.5707225 1.6572409 1.7337419 1.7492219 1.7515436 1.7685714 1.7772068 1.8256134 1.8442991 1.8779781 1.8904383 1.9198842 1.9881806 1.9899738 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30522 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141081 -6.5140838 -6.5140618 -6.5140578 -6.5119931 -6.5119867 -6.5116775 -6.5116693 -6.5045845 -6.5045804 -6.5045444 -6.5044774 -5.7619227 -5.7619190 -3.3037075 -3.3036998 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163795 -1.5159660 -1.5102901 -1.5100635 -1.5087450 -1.5079558 -1.5055338 -1.5050474 -1.5037246 -1.5034431 -1.5025700 -1.5020566 -1.5019806 -1.5019559 -1.5012520 -1.5010184 -1.4994222 -1.4990528 -1.4968842 -1.4965122 -0.2944881 -0.1841175 -0.0921806 -0.0832100 0.1915969 0.2228836 0.2994273 0.4638684 0.4662166 0.4976176 0.4999669 0.5010125 0.5076428 0.5123183 0.5328429 0.5329088 0.5550669 0.5703763 0.7337665 0.7874624 0.7967872 0.8681043 0.9122200 0.9468266 0.9780353 1.0142850 1.0348236 1.0452520 1.1350771 1.1542659 1.1835961 1.2168592 1.2977646 1.3926208 1.3943319 1.4158932 1.4432902 1.4798060 1.4831566 1.4870413 1.5281297 1.5710961 1.6583534 1.7337144 1.7494495 1.7521559 1.7686338 1.7773364 1.8253067 1.8451338 1.8781888 1.8899432 1.9201750 1.9881907 1.9901472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30622 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141080 -6.5140837 -6.5140619 -6.5140578 -6.5119931 -6.5119867 -6.5116775 -6.5116693 -6.5045845 -6.5045804 -6.5045443 -6.5044775 -5.7619226 -5.7619190 -3.3037075 -3.3036998 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163788 -1.5159675 -1.5102899 -1.5100639 -1.5087429 -1.5079578 -1.5055321 -1.5050492 -1.5037253 -1.5034451 -1.5025678 -1.5020564 -1.5019801 -1.5019564 -1.5012520 -1.5010191 -1.4994213 -1.4990548 -1.4968819 -1.4965131 -0.2942983 -0.1844553 -0.0921241 -0.0832032 0.1914318 0.2225539 0.3000810 0.4638737 0.4665009 0.4976293 0.4999904 0.5011176 0.5076087 0.5122880 0.5327747 0.5329162 0.5550778 0.5704154 0.7340553 0.7871630 0.7970768 0.8680107 0.9121192 0.9464643 0.9780517 1.0142163 1.0343105 1.0454230 1.1347249 1.1538545 1.1830758 1.2165503 1.2978913 1.3923756 1.3943969 1.4160452 1.4429896 1.4796457 1.4837112 1.4878640 1.5286687 1.5714708 1.6594661 1.7336828 1.7496700 1.7527688 1.7686022 1.7775474 1.8249726 1.8459834 1.8784123 1.8894545 1.9204824 1.9881994 1.9903210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.30723 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140836 -6.5140619 -6.5140579 -6.5119931 -6.5119867 -6.5116775 -6.5116693 -6.5045845 -6.5045804 -6.5045442 -6.5044777 -5.7619226 -5.7619190 -3.3037075 -3.3036998 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163780 -1.5159689 -1.5102898 -1.5100643 -1.5087407 -1.5079598 -1.5055304 -1.5050509 -1.5037259 -1.5034471 -1.5025656 -1.5020563 -1.5019797 -1.5019569 -1.5012519 -1.5010198 -1.4994203 -1.4990569 -1.4968796 -1.4965140 -0.2941079 -0.1847933 -0.0920676 -0.0831962 0.1912676 0.2222252 0.3007354 0.4638781 0.4667841 0.4976410 0.5000139 0.5012209 0.5075746 0.5122577 0.5327064 0.5329226 0.5550887 0.5704531 0.7343454 0.7868680 0.7973672 0.8679163 0.9120164 0.9460991 0.9780709 1.0141475 1.0338004 1.0455951 1.1343492 1.1534684 1.1825561 1.2162424 1.2980187 1.3921266 1.3944608 1.4161998 1.4426901 1.4794829 1.4842696 1.4886881 1.5292105 1.5718466 1.6605787 1.7336471 1.7498831 1.7533825 1.7684813 1.7778362 1.8246122 1.8468470 1.8786475 1.8889724 1.9208062 1.9882066 1.9904954 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30823 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140836 -6.5140620 -6.5140580 -6.5119932 -6.5119867 -6.5116775 -6.5116693 -6.5045845 -6.5045804 -6.5045441 -6.5044778 -5.7619226 -5.7619190 -3.3037075 -3.3036998 -3.2772294 -3.2772258 -3.2565220 -3.2565206 -1.5163773 -1.5159704 -1.5102896 -1.5100646 -1.5087386 -1.5079618 -1.5055287 -1.5050526 -1.5037266 -1.5034490 -1.5025634 -1.5020562 -1.5019792 -1.5019574 -1.5012518 -1.5010205 -1.4994194 -1.4990589 -1.4968773 -1.4965148 -0.2939169 -0.1851314 -0.0920112 -0.0831891 0.1911043 0.2218977 0.3013903 0.4638817 0.4670664 0.4976529 0.5000375 0.5013222 0.5075405 0.5122273 0.5326380 0.5329280 0.5550999 0.5704895 0.7346368 0.7865774 0.7976584 0.8678214 0.9119115 0.9457312 0.9780931 1.0140783 1.0332935 1.0457682 1.1339500 1.1531077 1.1820369 1.2159355 1.2981469 1.3918739 1.3945235 1.4163569 1.4423916 1.4793186 1.4848308 1.4895136 1.5297550 1.5722236 1.6616914 1.7336072 1.7500890 1.7539969 1.7682796 1.7781949 1.8242266 1.8477238 1.8788932 1.8884969 1.9211465 1.9882122 1.9906702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.30924 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5140835 -6.5140621 -6.5140580 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045440 -6.5044779 -5.7619226 -5.7619190 -3.3037074 -3.3036998 -3.2772294 -3.2772257 -3.2565220 -3.2565206 -1.5163765 -1.5159718 -1.5102895 -1.5100650 -1.5087364 -1.5079638 -1.5055270 -1.5050543 -1.5037272 -1.5034510 -1.5025612 -1.5020560 -1.5019788 -1.5019580 -1.5012517 -1.5010213 -1.4994184 -1.4990609 -1.4968750 -1.4965157 -0.2937253 -0.1854697 -0.0919547 -0.0831818 0.1909419 0.2215711 0.3020459 0.4638845 0.4673477 0.4976648 0.5000611 0.5014216 0.5075064 0.5121970 0.5325696 0.5329326 0.5551111 0.5705246 0.7349294 0.7862912 0.7979503 0.8677257 0.9118046 0.9453606 0.9781180 1.0140089 1.0327897 1.0459422 1.1335277 1.1527720 1.1815184 1.2156295 1.2982759 1.3916177 1.3945852 1.4165164 1.4420941 1.4791533 1.4853943 1.4903403 1.5303024 1.5726018 1.6628039 1.7335631 1.7502873 1.7546120 1.7680075 1.7786139 1.8238168 1.8486130 1.8791485 1.8880281 1.9215032 1.9882162 1.9908455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31024 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5140835 -6.5140621 -6.5140581 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045439 -6.5044781 -5.7619226 -5.7619190 -3.3037074 -3.3036998 -3.2772294 -3.2772257 -3.2565220 -3.2565206 -1.5163758 -1.5159733 -1.5102893 -1.5100654 -1.5087343 -1.5079658 -1.5055252 -1.5050561 -1.5037279 -1.5034529 -1.5025590 -1.5020559 -1.5019784 -1.5019585 -1.5012516 -1.5010220 -1.4994175 -1.4990629 -1.4968727 -1.4965166 -0.2935331 -0.1858081 -0.0918983 -0.0831745 0.1907804 0.2212457 0.3027020 0.4638863 0.4676281 0.4976767 0.5000847 0.5015192 0.5074724 0.5121665 0.5325010 0.5329361 0.5551225 0.5705583 0.7352233 0.7860095 0.7982429 0.8676294 0.9116955 0.9449874 0.9781457 1.0139393 1.0322891 1.0461172 1.1330826 1.1524611 1.1810003 1.2153245 1.2984056 1.3913582 1.3946458 1.4166782 1.4417977 1.4789875 1.4859596 1.4911684 1.5308525 1.5729810 1.6639163 1.7335148 1.7504781 1.7552278 1.7676757 1.7790834 1.8233839 1.8495141 1.8794123 1.8875661 1.9218764 1.9882185 1.9910214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31124 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140834 -6.5140622 -6.5140582 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045438 -6.5044782 -5.7619226 -5.7619190 -3.3037074 -3.3036998 -3.2772294 -3.2772257 -3.2565220 -3.2565206 -1.5163750 -1.5159747 -1.5102892 -1.5100658 -1.5087321 -1.5079678 -1.5055235 -1.5050578 -1.5037285 -1.5034549 -1.5025568 -1.5020557 -1.5019779 -1.5019590 -1.5012515 -1.5010227 -1.4994166 -1.4990650 -1.4968704 -1.4965174 -0.2933403 -0.1861466 -0.0918419 -0.0831670 0.1906199 0.2209213 0.3033587 0.4638872 0.4679075 0.4976887 0.5001084 0.5016149 0.5074384 0.5121360 0.5324324 0.5329388 0.5551341 0.5705906 0.7355184 0.7857323 0.7985363 0.8675325 0.9115843 0.9446117 0.9781759 1.0138693 1.0317917 1.0462932 1.1326154 1.1521742 1.1804829 1.2150205 1.2985362 1.3910955 1.3947053 1.4168420 1.4415022 1.4788212 1.4865266 1.4919978 1.5314053 1.5733614 1.6650285 1.7334623 1.7506612 1.7558443 1.7672940 1.7795943 1.8229289 1.8504263 1.8796834 1.8871110 1.9222658 1.9882192 1.9911976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31225 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5140834 -6.5140623 -6.5140582 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045436 -6.5044783 -5.7619226 -5.7619190 -3.3037074 -3.3036999 -3.2772294 -3.2772257 -3.2565220 -3.2565206 -1.5163742 -1.5159762 -1.5102890 -1.5100661 -1.5087299 -1.5079698 -1.5055218 -1.5050595 -1.5037291 -1.5034568 -1.5025547 -1.5020556 -1.5019775 -1.5019596 -1.5012515 -1.5010235 -1.4994156 -1.4990670 -1.4968682 -1.4965183 -0.2931469 -0.1864852 -0.0917855 -0.0831595 0.1904602 0.2205980 0.3040159 0.4638872 0.4681859 0.4977008 0.5001322 0.5017088 0.5074044 0.5121055 0.5323636 0.5329405 0.5551458 0.5706215 0.7358148 0.7854596 0.7988304 0.8674350 0.9114709 0.9442337 0.9782087 1.0137992 1.0312976 1.0464702 1.1321267 1.1519108 1.1799661 1.2147174 1.2986675 1.3908299 1.3947638 1.4170077 1.4412078 1.4786547 1.4870952 1.4928283 1.5319608 1.5737430 1.6661403 1.7334057 1.7508366 1.7564615 1.7668707 1.7801389 1.8224528 1.8513489 1.8799611 1.8866629 1.9226714 1.9882182 1.9913744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31325 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5140833 -6.5140623 -6.5140583 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045435 -6.5044785 -5.7619226 -5.7619190 -3.3037074 -3.3036999 -3.2772294 -3.2772257 -3.2565220 -3.2565206 -1.5163735 -1.5159776 -1.5102888 -1.5100665 -1.5087278 -1.5079718 -1.5055200 -1.5050612 -1.5037298 -1.5034587 -1.5025525 -1.5020554 -1.5019771 -1.5019601 -1.5012514 -1.5010242 -1.4994147 -1.4990689 -1.4968659 -1.4965192 -0.2929530 -0.1868239 -0.0917291 -0.0831518 0.1903016 0.2202757 0.3046737 0.4638863 0.4684633 0.4977129 0.5001560 0.5018008 0.5073705 0.5120749 0.5322948 0.5329412 0.5551577 0.5706510 0.7361124 0.7851913 0.7991253 0.8673367 0.9113554 0.9438533 0.9782438 1.0137288 1.0308069 1.0466482 1.1316176 1.1516699 1.1794499 1.2144152 1.2987995 1.3905614 1.3948212 1.4171753 1.4409144 1.4784879 1.4876652 1.4936601 1.5325189 1.5741256 1.6672516 1.7333449 1.7510041 1.7570794 1.7664129 1.7807108 1.8219567 1.8522815 1.8802442 1.8862219 1.9230930 1.9882154 1.9915516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.31426 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140833 -6.5140624 -6.5140584 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045434 -6.5044786 -5.7619226 -5.7619190 -3.3037074 -3.3036999 -3.2772295 -3.2772257 -3.2565220 -3.2565206 -1.5163727 -1.5159790 -1.5102887 -1.5100669 -1.5087256 -1.5079738 -1.5055183 -1.5050630 -1.5037304 -1.5034606 -1.5025503 -1.5020553 -1.5019766 -1.5019607 -1.5012513 -1.5010249 -1.4994138 -1.4990709 -1.4968636 -1.4965200 -0.2927584 -0.1871628 -0.0916728 -0.0831441 0.1901438 0.2199546 0.3053321 0.4638844 0.4687397 0.4977251 0.5001798 0.5018910 0.5073366 0.5120443 0.5322259 0.5329410 0.5551697 0.5706791 0.7364112 0.7849276 0.7994209 0.8672379 0.9112376 0.9434707 0.9782814 1.0136581 1.0303195 1.0468271 1.1310888 1.1514505 1.1789343 1.2141140 1.2989324 1.3902902 1.3948777 1.4173446 1.4406221 1.4783211 1.4882365 1.4944931 1.5330798 1.5745093 1.6683625 1.7332798 1.7511637 1.7576980 1.7659263 1.7813050 1.8214415 1.8532233 1.8805321 1.8857880 1.9235306 1.9882109 1.9917292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31526 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140832 -6.5140625 -6.5140584 -6.5119932 -6.5119866 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045433 -6.5044788 -5.7619226 -5.7619191 -3.3037073 -3.3036999 -3.2772295 -3.2772257 -3.2565220 -3.2565206 -1.5163719 -1.5159805 -1.5102885 -1.5100672 -1.5087234 -1.5079759 -1.5055165 -1.5050647 -1.5037310 -1.5034625 -1.5025481 -1.5020551 -1.5019762 -1.5019612 -1.5012511 -1.5010257 -1.4994128 -1.4990729 -1.4968614 -1.4965209 -0.2925633 -0.1875017 -0.0916164 -0.0831362 0.1899871 0.2196345 0.3059909 0.4638816 0.4690151 0.4977373 0.5002036 0.5019794 0.5073027 0.5120136 0.5321569 0.5329398 0.5551818 0.5707057 0.7367113 0.7846684 0.7997173 0.8671384 0.9111175 0.9430860 0.9783211 1.0135872 1.0298355 1.0470070 1.1305414 1.1512518 1.1784193 1.2138137 1.2990660 1.3900165 1.3949332 1.4175155 1.4403308 1.4781542 1.4888092 1.4953272 1.5336432 1.5748942 1.6694728 1.7332106 1.7513152 1.7583173 1.7654155 1.7819173 1.8209081 1.8541740 1.8808238 1.8853614 1.9239838 1.9882044 1.9919073 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31627 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140831 -6.5140625 -6.5140585 -6.5119933 -6.5119865 -6.5116775 -6.5116694 -6.5045845 -6.5045804 -6.5045432 -6.5044789 -5.7619226 -5.7619191 -3.3037073 -3.3036999 -3.2772295 -3.2772257 -3.2565220 -3.2565206 -1.5163711 -1.5159819 -1.5102884 -1.5100676 -1.5087212 -1.5079779 -1.5055148 -1.5050665 -1.5037316 -1.5034644 -1.5025459 -1.5020550 -1.5019758 -1.5019618 -1.5012510 -1.5010264 -1.4994119 -1.4990749 -1.4968591 -1.4965218 -0.2923676 -0.1878408 -0.0915601 -0.0831283 0.1898313 0.2193154 0.3066503 0.4638777 0.4692895 0.4977496 0.5002275 0.5020661 0.5072689 0.5119829 0.5320879 0.5329376 0.5551941 0.5707308 0.7370126 0.7844138 0.8000144 0.8670383 0.9109952 0.9426992 0.9783631 1.0135160 1.0293549 1.0471880 1.1299765 1.1510726 1.1779049 1.2135143 1.2992003 1.3897404 1.3949878 1.4176879 1.4400405 1.4779873 1.4893832 1.4961625 1.5342093 1.5752801 1.6705823 1.7331372 1.7514585 1.7589372 1.7648844 1.7825446 1.8203575 1.8551331 1.8811186 1.8849421 1.9244526 1.9881961 1.9920858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31727 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140831 -6.5140626 -6.5140586 -6.5119933 -6.5119865 -6.5116775 -6.5116695 -6.5045845 -6.5045804 -6.5045431 -6.5044790 -5.7619226 -5.7619191 -3.3037073 -3.3036999 -3.2772295 -3.2772257 -3.2565220 -3.2565206 -1.5163704 -1.5159834 -1.5102882 -1.5100680 -1.5087190 -1.5079799 -1.5055130 -1.5050682 -1.5037322 -1.5034663 -1.5025438 -1.5020548 -1.5019754 -1.5019624 -1.5012509 -1.5010271 -1.4994110 -1.4990768 -1.4968569 -1.4965226 -0.2921712 -0.1881799 -0.0915038 -0.0831203 0.1896764 0.2189975 0.3073102 0.4638729 0.4695629 0.4977620 0.5002515 0.5021510 0.5072351 0.5119522 0.5320188 0.5329344 0.5552066 0.5707545 0.7373151 0.7841637 0.8003122 0.8669375 0.9108706 0.9423104 0.9784072 1.0134445 1.0288779 1.0473699 1.1293952 1.1509118 1.1773911 1.2132158 1.2993354 1.3894619 1.3950414 1.4178617 1.4397512 1.4778204 1.4899585 1.4969988 1.5347779 1.5756671 1.6716910 1.7330595 1.7515937 1.7595578 1.7643361 1.7831843 1.8197904 1.8561000 1.8814159 1.8845303 1.9249366 1.9881859 1.9922647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31827 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140830 -6.5140627 -6.5140586 -6.5119933 -6.5119865 -6.5116775 -6.5116695 -6.5045845 -6.5045804 -6.5045429 -6.5044792 -5.7619226 -5.7619191 -3.3037073 -3.3036999 -3.2772295 -3.2772257 -3.2565220 -3.2565206 -1.5163696 -1.5159848 -1.5102880 -1.5100683 -1.5087168 -1.5079820 -1.5055112 -1.5050699 -1.5037328 -1.5034682 -1.5025416 -1.5020546 -1.5019749 -1.5019629 -1.5012508 -1.5010278 -1.4994100 -1.4990787 -1.4968546 -1.4965235 -0.2919743 -0.1885191 -0.0914476 -0.0831122 0.1895225 0.2186807 0.3079706 0.4638670 0.4698354 0.4977744 0.5002754 0.5022342 0.5072013 0.5119214 0.5319497 0.5329302 0.5552192 0.5707766 0.7376188 0.7839182 0.8006108 0.8668361 0.9107437 0.9419197 0.9784534 1.0133728 1.0284044 1.0475528 1.1287986 1.1507684 1.1768780 1.2129183 1.2994713 1.3891813 1.3950941 1.4180368 1.4394630 1.4776535 1.4905350 1.4978362 1.5353491 1.5760552 1.6727987 1.7329777 1.7517205 1.7601791 1.7637731 1.7838344 1.8192077 1.8570743 1.8817148 1.8841259 1.9254356 1.9881738 1.9924440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.31928 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140830 -6.5140627 -6.5140587 -6.5119933 -6.5119865 -6.5116775 -6.5116695 -6.5045845 -6.5045804 -6.5045428 -6.5044793 -5.7619225 -5.7619191 -3.3037073 -3.3036999 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163688 -1.5159862 -1.5102879 -1.5100687 -1.5087146 -1.5079840 -1.5055094 -1.5050717 -1.5037334 -1.5034701 -1.5025394 -1.5020545 -1.5019745 -1.5019635 -1.5012507 -1.5010286 -1.4994091 -1.4990807 -1.4968524 -1.4965243 -0.2917768 -0.1888584 -0.0913913 -0.0831040 0.1893696 0.2183649 0.3086315 0.4638601 0.4701067 0.4977869 0.5002994 0.5023156 0.5071676 0.5118905 0.5318804 0.5329251 0.5552319 0.5707972 0.7379238 0.7836773 0.8009101 0.8667341 0.9106144 0.9415272 0.9785016 1.0133009 1.0279345 1.0477367 1.1281878 1.1506412 1.1763655 1.2126217 1.2996080 1.3888986 1.3951460 1.4182131 1.4391758 1.4774866 1.4911127 1.4986747 1.5359228 1.5764444 1.6739053 1.7328916 1.7518388 1.7608010 1.7631976 1.7844932 1.8186102 1.8580556 1.8820150 1.8837291 1.9259493 1.9881596 1.9926236 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32028 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140829 -6.5140628 -6.5140588 -6.5119933 -6.5119865 -6.5116775 -6.5116695 -6.5045845 -6.5045804 -6.5045427 -6.5044795 -5.7619225 -5.7619191 -3.3037073 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163680 -1.5159877 -1.5102877 -1.5100691 -1.5087124 -1.5079860 -1.5055077 -1.5050734 -1.5037340 -1.5034720 -1.5025372 -1.5020543 -1.5019741 -1.5019641 -1.5012505 -1.5010293 -1.4994082 -1.4990826 -1.4968502 -1.4965252 -0.2915788 -0.1891977 -0.0913351 -0.0830958 0.1892177 0.2180502 0.3092928 0.4638521 0.4703771 0.4977994 0.5003235 0.5023954 0.5071339 0.5118597 0.5318112 0.5329189 0.5552448 0.5708163 0.7382299 0.7834410 0.8012101 0.8666314 0.9104827 0.9411329 0.9785516 1.0132287 1.0274683 1.0479216 1.1275638 1.1505293 1.1758536 1.2123260 1.2997454 1.3886139 1.3951969 1.4183905 1.4388896 1.4773198 1.4916916 1.4995142 1.5364990 1.5768346 1.6750107 1.7328014 1.7519487 1.7614235 1.7626114 1.7851595 1.8179986 1.8590436 1.8823158 1.8833400 1.9264774 1.9881434 1.9928036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32129 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140829 -6.5140629 -6.5140589 -6.5119933 -6.5119865 -6.5116775 -6.5116695 -6.5045845 -6.5045804 -6.5045426 -6.5044796 -5.7619225 -5.7619191 -3.3037073 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163672 -1.5159891 -1.5102875 -1.5100694 -1.5087102 -1.5079881 -1.5055059 -1.5050752 -1.5037345 -1.5034739 -1.5025351 -1.5020541 -1.5019737 -1.5019646 -1.5012504 -1.5010300 -1.4994073 -1.4990845 -1.4968479 -1.4965261 -0.2913801 -0.1895372 -0.0912790 -0.0830875 0.1890668 0.2177367 0.3099546 0.4638430 0.4706465 0.4978120 0.5003476 0.5024734 0.5071003 0.5118287 0.5317418 0.5329118 0.5552578 0.5708339 0.7385372 0.7832093 0.8015109 0.8665281 0.9103486 0.9407368 0.9786036 1.0131562 1.0270057 1.0481075 1.1269276 1.1504316 1.1753424 1.2120311 1.2998835 1.3883274 1.3952470 1.4185690 1.4386045 1.4771531 1.4922716 1.5003548 1.5370778 1.5772258 1.6761146 1.7327069 1.7520500 1.7620160 1.7620467 1.7858321 1.8173736 1.8600379 1.8826167 1.8829586 1.9270196 1.9881251 1.9929840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32229 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140828 -6.5140629 -6.5140589 -6.5119933 -6.5119865 -6.5116774 -6.5116695 -6.5045845 -6.5045804 -6.5045425 -6.5044797 -5.7619225 -5.7619191 -3.3037072 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163664 -1.5159906 -1.5102873 -1.5100698 -1.5087080 -1.5079901 -1.5055041 -1.5050769 -1.5037351 -1.5034757 -1.5025329 -1.5020540 -1.5019732 -1.5019652 -1.5012503 -1.5010307 -1.4994064 -1.4990864 -1.4968457 -1.4965269 -0.2911808 -0.1898767 -0.0912228 -0.0830791 0.1889168 0.2174242 0.3106168 0.4638328 0.4709148 0.4978247 0.5003717 0.5025498 0.5070667 0.5117978 0.5316725 0.5329036 0.5552710 0.5708499 0.7388457 0.7829822 0.8018124 0.8664242 0.9102121 0.9403391 0.9786573 1.0130835 1.0265468 1.0482943 1.1262803 1.1503471 1.1748319 1.2117372 1.3000225 1.3880391 1.3952963 1.4187484 1.4383204 1.4769864 1.4928529 1.5011963 1.5376589 1.5776181 1.6772170 1.7326082 1.7521426 1.7614128 1.7626706 1.7865103 1.8167360 1.8610381 1.8825850 1.8829174 1.9275755 1.9881047 1.9931647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32329 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140827 -6.5140630 -6.5140590 -6.5119933 -6.5119864 -6.5116774 -6.5116695 -6.5045845 -6.5045804 -6.5045424 -6.5044799 -5.7619225 -5.7619191 -3.3037072 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163656 -1.5159920 -1.5102872 -1.5100702 -1.5087058 -1.5079922 -1.5055023 -1.5050787 -1.5037357 -1.5034776 -1.5025307 -1.5020538 -1.5019728 -1.5019658 -1.5012501 -1.5010314 -1.4994054 -1.4990883 -1.4968435 -1.4965278 -0.2909810 -0.1902162 -0.0911667 -0.0830707 0.1887679 0.2171128 0.3112795 0.4638215 0.4711821 0.4978374 0.5003958 0.5026246 0.5070332 0.5117668 0.5316030 0.5328945 0.5552843 0.5708644 0.7391554 0.7827598 0.8021146 0.8663197 0.9100731 0.9399399 0.9787127 1.0130106 1.0260917 1.0484822 1.1256228 1.1502750 1.1743220 1.2114442 1.3001621 1.3877491 1.3953448 1.4189287 1.4380373 1.4768198 1.4934353 1.5020388 1.5382426 1.5780115 1.6783177 1.7325054 1.7522264 1.7608030 1.7632950 1.7871933 1.8160863 1.8620440 1.8822192 1.8832175 1.9281448 1.9880821 1.9933457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32430 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140827 -6.5140631 -6.5140591 -6.5119933 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045422 -6.5044800 -5.7619225 -5.7619191 -3.3037072 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163648 -1.5159934 -1.5102870 -1.5100705 -1.5087035 -1.5079942 -1.5055005 -1.5050804 -1.5037362 -1.5034794 -1.5025285 -1.5020536 -1.5019724 -1.5019664 -1.5012500 -1.5010322 -1.4994045 -1.4990902 -1.4968413 -1.4965286 -0.2907806 -0.1905558 -0.0911107 -0.0830622 0.1886200 0.2168025 0.3119427 0.4638091 0.4714484 0.4978502 0.5004200 0.5026977 0.5069997 0.5117357 0.5315336 0.5328843 0.5552978 0.5708773 0.7394662 0.7825420 0.8024175 0.8662145 0.9099317 0.9395391 0.9787699 1.0129373 1.0256404 1.0486711 1.1249559 1.1502144 1.1738127 1.2111521 1.3003026 1.3874576 1.3953925 1.4191098 1.4377553 1.4766533 1.4940188 1.5028823 1.5388286 1.5784058 1.6794165 1.7323983 1.7523015 1.7601876 1.7639201 1.7878805 1.8154251 1.8630551 1.8818614 1.8835166 1.9287269 1.9880573 1.9935271 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32530 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140826 -6.5140631 -6.5140591 -6.5119934 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045421 -6.5044801 -5.7619225 -5.7619191 -3.3037072 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163640 -1.5159949 -1.5102868 -1.5100709 -1.5087013 -1.5079963 -1.5054987 -1.5050822 -1.5037368 -1.5034813 -1.5025264 -1.5020535 -1.5019720 -1.5019670 -1.5012498 -1.5010329 -1.4994036 -1.4990921 -1.4968391 -1.4965295 -0.2905796 -0.1908954 -0.0910546 -0.0830537 0.1884731 0.2164934 0.3126062 0.4637955 0.4717136 0.4978630 0.5004442 0.5027692 0.5069663 0.5117046 0.5314641 0.5328731 0.5553114 0.5708886 0.7397783 0.7823288 0.8027212 0.8661087 0.9097877 0.9391368 0.9788286 1.0128639 1.0251930 1.0488609 1.1242804 1.1501644 1.1733041 1.2108608 1.3004437 1.3871645 1.3954394 1.4192917 1.4374743 1.4764869 1.4946035 1.5037266 1.5394171 1.5788011 1.6805131 1.7322871 1.7523676 1.7595677 1.7645458 1.7885714 1.8147531 1.8640713 1.8815116 1.8838145 1.9293216 1.9880302 1.9937087 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32631 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140826 -6.5140632 -6.5140592 -6.5119934 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045420 -6.5044803 -5.7619225 -5.7619191 -3.3037072 -3.3037000 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163632 -1.5159963 -1.5102866 -1.5100712 -1.5086991 -1.5079983 -1.5054969 -1.5050840 -1.5037373 -1.5034831 -1.5025242 -1.5020533 -1.5019716 -1.5019675 -1.5012497 -1.5010336 -1.4994027 -1.4990939 -1.4968369 -1.4965303 -0.2903780 -0.1912351 -0.0909987 -0.0830451 0.1883272 0.2161853 0.3132702 0.4637808 0.4719778 0.4978759 0.5004684 0.5028390 0.5069329 0.5116735 0.5313946 0.5328609 0.5553252 0.5708983 0.7400914 0.7821203 0.8030256 0.8660023 0.9096412 0.9387331 0.9788890 1.0127901 1.0247495 1.0490518 1.1235972 1.1501243 1.1727962 1.2105704 1.3005857 1.3868700 1.3954856 1.4194743 1.4371943 1.4763206 1.4951893 1.5045720 1.5400079 1.5791975 1.6816073 1.7321716 1.7524247 1.7589440 1.7651721 1.7892656 1.8140708 1.8650922 1.8811698 1.8841109 1.9299284 1.9880009 1.9938906 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32731 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140825 -6.5140633 -6.5140593 -6.5119934 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045419 -6.5044804 -5.7619225 -5.7619191 -3.3037072 -3.3037001 -3.2772295 -3.2772257 -3.2565219 -3.2565207 -1.5163623 -1.5159977 -1.5102864 -1.5100716 -1.5086968 -1.5080004 -1.5054951 -1.5050857 -1.5037378 -1.5034849 -1.5025220 -1.5020531 -1.5019711 -1.5019681 -1.5012495 -1.5010343 -1.4994018 -1.4990958 -1.4968347 -1.4965312 -0.2901758 -0.1915748 -0.0909427 -0.0830365 0.1881823 0.2158784 0.3139345 0.4637648 0.4722410 0.4978889 0.5004926 0.5029073 0.5068995 0.5116424 0.5313250 0.5328477 0.5553391 0.5709064 0.7404058 0.7819164 0.8033307 0.8658954 0.9094922 0.9383280 0.9789509 1.0127162 1.0243099 1.0492436 1.1229070 1.1500934 1.1722890 1.2102809 1.3007283 1.3865742 1.3955311 1.4196576 1.4369154 1.4761543 1.4957763 1.5054182 1.5406011 1.5795948 1.6826989 1.7320520 1.7524728 1.7583175 1.7657990 1.7899628 1.8133786 1.8661177 1.8808361 1.8844056 1.9305468 1.9879692 1.9940727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.32831 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140825 -6.5140633 -6.5140593 -6.5119934 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045417 -6.5044806 -5.7619225 -5.7619191 -3.3037071 -3.3037001 -3.2772296 -3.2772257 -3.2565219 -3.2565207 -1.5163615 -1.5159992 -1.5102863 -1.5100720 -1.5086946 -1.5080025 -1.5054933 -1.5050875 -1.5037384 -1.5034867 -1.5025198 -1.5020529 -1.5019707 -1.5019687 -1.5012493 -1.5010350 -1.4994009 -1.4990976 -1.4968326 -1.4965320 -0.2899730 -0.1919145 -0.0908868 -0.0830278 0.1880385 0.2155725 0.3145993 0.4637477 0.4725031 0.4979019 0.5005169 0.5029741 0.5068662 0.5116112 0.5312554 0.5328334 0.5553531 0.5709129 0.7407212 0.7817172 0.8036366 0.8657878 0.9093406 0.9379217 0.9790142 1.0126419 1.0238743 1.0494365 1.1222103 1.1500711 1.1717824 1.2099923 1.3008717 1.3862771 1.3955758 1.4198414 1.4366376 1.4759882 1.4963644 1.5062652 1.5411966 1.5799931 1.6837876 1.7319281 1.7525118 1.7576890 1.7664265 1.7906626 1.8126772 1.8671474 1.8805106 1.8846985 1.9311764 1.9879352 1.9942550 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.32932 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140824 -6.5140634 -6.5140594 -6.5119934 -6.5119864 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045416 -6.5044807 -5.7619225 -5.7619191 -3.3037071 -3.3037001 -3.2772296 -3.2772257 -3.2565219 -3.2565207 -1.5163607 -1.5160006 -1.5102861 -1.5100723 -1.5086923 -1.5080045 -1.5054914 -1.5050892 -1.5037389 -1.5034886 -1.5025177 -1.5020527 -1.5019703 -1.5019693 -1.5012492 -1.5010357 -1.4994000 -1.4990995 -1.4968304 -1.4965329 -0.2897697 -0.1922543 -0.0908310 -0.0830191 0.1878957 0.2152678 0.3152644 0.4637292 0.4727641 0.4979150 0.5005412 0.5030392 0.5068330 0.5115799 0.5311858 0.5328181 0.5553673 0.5709178 0.7410378 0.7815226 0.8039431 0.8656796 0.9091864 0.9375140 0.9790790 1.0125675 1.0234427 1.0496303 1.1215079 1.1500568 1.1712765 1.2097046 1.3010159 1.3859787 1.3956199 1.4200258 1.4363607 1.4758222 1.4969535 1.5071132 1.5417944 1.5803924 1.6848732 1.7318002 1.7525416 1.7570591 1.7670546 1.7913649 1.8119668 1.8681811 1.8801933 1.8849894 1.9318167 1.9878987 1.9944376 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33032 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140823 -6.5140635 -6.5140595 -6.5119934 -6.5119863 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045415 -6.5044808 -5.7619225 -5.7619192 -3.3037071 -3.3037001 -3.2772296 -3.2772257 -3.2565219 -3.2565207 -1.5163599 -1.5160020 -1.5102859 -1.5100727 -1.5086901 -1.5080066 -1.5054896 -1.5050910 -1.5037394 -1.5034904 -1.5025155 -1.5020525 -1.5019699 -1.5019699 -1.5012490 -1.5010365 -1.4993991 -1.4991013 -1.4968282 -1.4965337 -0.2895658 -0.1925940 -0.0907752 -0.0830104 0.1877539 0.2149643 0.3159299 0.4637096 0.4730241 0.4979282 0.5005655 0.5031029 0.5067998 0.5115486 0.5311162 0.5328018 0.5553817 0.5709211 0.7413555 0.7813327 0.8042504 0.8655708 0.9090295 0.9371051 0.9791452 1.0124927 1.0230152 1.0498252 1.1208002 1.1500498 1.1707714 1.2094177 1.3011608 1.3856792 1.3956633 1.4202107 1.4360849 1.4756563 1.4975438 1.5079620 1.5423945 1.5807927 1.6859552 1.7316680 1.7525622 1.7564286 1.7676833 1.7920693 1.8112480 1.8692187 1.8798843 1.8852783 1.9324672 1.9878598 1.9946203 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33133 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140823 -6.5140635 -6.5140595 -6.5119934 -6.5119863 -6.5116774 -6.5116696 -6.5045845 -6.5045804 -6.5045414 -6.5044810 -5.7619225 -5.7619192 -3.3037071 -3.3037001 -3.2772296 -3.2772257 -3.2565219 -3.2565207 -1.5163590 -1.5160035 -1.5102857 -1.5100730 -1.5086878 -1.5080087 -1.5054878 -1.5050928 -1.5037399 -1.5034922 -1.5025133 -1.5020524 -1.5019705 -1.5019695 -1.5012488 -1.5010372 -1.4993982 -1.4991031 -1.4968261 -1.4965346 -0.2893612 -0.1929338 -0.0907195 -0.0830017 0.1876132 0.2146618 0.3165957 0.4636886 0.4732830 0.4979414 0.5005899 0.5031650 0.5067667 0.5115173 0.5310466 0.5327845 0.5553962 0.5709228 0.7416744 0.7811475 0.8045584 0.8654614 0.9088700 0.9366951 0.9792127 1.0124177 1.0225918 1.0500210 1.1200879 1.1500497 1.1702669 1.2091316 1.3013065 1.3853787 1.3957060 1.4203960 1.4358102 1.4754905 1.4981352 1.5088117 1.5429968 1.5811938 1.6870334 1.7315317 1.7525734 1.7557982 1.7683126 1.7927757 1.8105212 1.8702598 1.8795835 1.8855650 1.9331274 1.9878183 1.9948032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33233 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140822 -6.5140636 -6.5140596 -6.5119934 -6.5119863 -6.5116774 -6.5116697 -6.5045845 -6.5045804 -6.5045413 -6.5044811 -5.7619224 -5.7619192 -3.3037071 -3.3037001 -3.2772296 -3.2772257 -3.2565219 -3.2565207 -1.5163582 -1.5160049 -1.5102855 -1.5100734 -1.5086856 -1.5080107 -1.5054860 -1.5050946 -1.5037404 -1.5034939 -1.5025112 -1.5020522 -1.5019712 -1.5019691 -1.5012486 -1.5010379 -1.4993973 -1.4991049 -1.4968239 -1.4965354 -0.2891561 -0.1932736 -0.0906638 -0.0829929 0.1874735 0.2143605 0.3172619 0.4636664 0.4735409 0.4979546 0.5006143 0.5032256 0.5067336 0.5114860 0.5309769 0.5327661 0.5554108 0.5709228 0.7419943 0.7809669 0.8048671 0.8653514 0.9087079 0.9362839 0.9792815 1.0123425 1.0221725 1.0502178 1.1193713 1.1500561 1.1697631 1.2088464 1.3014529 1.3850771 1.3957481 1.4205817 1.4355365 1.4753248 1.4987277 1.5096621 1.5436014 1.5815959 1.6881074 1.7313912 1.7525754 1.7551687 1.7689424 1.7934840 1.8097868 1.8713044 1.8792911 1.8858496 1.9337967 1.9877744 1.9949862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140822 -6.5140637 -6.5140597 -6.5119934 -6.5119863 -6.5116774 -6.5116697 -6.5045845 -6.5045804 -6.5045411 -6.5044813 -5.7619224 -5.7619192 -3.3037070 -3.3037001 -3.2772296 -3.2772256 -3.2565219 -3.2565207 -1.5163574 -1.5160063 -1.5102853 -1.5100738 -1.5086833 -1.5080128 -1.5054841 -1.5050963 -1.5037409 -1.5034957 -1.5025090 -1.5020520 -1.5019718 -1.5019687 -1.5012484 -1.5010386 -1.4993964 -1.4991067 -1.4968218 -1.4965363 -0.2889505 -0.1936134 -0.0906081 -0.0829841 0.1873349 0.2140602 0.3179284 0.4636428 0.4737977 0.4979680 0.5006387 0.5032847 0.5067006 0.5114546 0.5309073 0.5327467 0.5554256 0.5709212 0.7423154 0.7807910 0.8051765 0.8652408 0.9085430 0.9358717 0.9793516 1.0122670 1.0217575 1.0504157 1.1186510 1.1500684 1.1692600 1.2085621 1.3016000 1.3847745 1.3957896 1.4207677 1.4352638 1.4751592 1.4993212 1.5105134 1.5442083 1.5819990 1.6891767 1.7312466 1.7525679 1.7545408 1.7695729 1.7941939 1.8090451 1.8723522 1.8790071 1.8861319 1.9344747 1.9877279 1.9951694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33434 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141059 -6.5140821 -6.5140637 -6.5140597 -6.5119935 -6.5119863 -6.5116774 -6.5116697 -6.5045845 -6.5045804 -6.5045410 -6.5044814 -5.7619224 -5.7619192 -3.3037070 -3.3037001 -3.2772296 -3.2772256 -3.2565219 -3.2565207 -1.5163565 -1.5160078 -1.5102851 -1.5100741 -1.5086810 -1.5080149 -1.5054823 -1.5050981 -1.5037414 -1.5034975 -1.5025068 -1.5020518 -1.5019724 -1.5019682 -1.5012482 -1.5010393 -1.4993955 -1.4991085 -1.4968196 -1.4965371 -0.2887442 -0.1939532 -0.0905526 -0.0829753 0.1871973 0.2137612 0.3185952 0.4636179 0.4740534 0.4979814 0.5006631 0.5033424 0.5066677 0.5114232 0.5308376 0.5327263 0.5554406 0.5709180 0.7426375 0.7806198 0.8054867 0.8651297 0.9083755 0.9354583 0.9794228 1.0121912 1.0213466 1.0506145 1.1179274 1.1500863 1.1687576 1.2082786 1.3017479 1.3844711 1.3958306 1.4209541 1.4349922 1.4749938 1.4999158 1.5113654 1.5448173 1.5824029 1.6902409 1.7310978 1.7525510 1.7539151 1.7702038 1.7949054 1.8082965 1.8734031 1.8787314 1.8864121 1.9351608 1.9876787 1.9953526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33534 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141058 -6.5140820 -6.5140638 -6.5140598 -6.5119935 -6.5119862 -6.5116773 -6.5116697 -6.5045845 -6.5045804 -6.5045409 -6.5044816 -5.7619224 -5.7619192 -3.3037070 -3.3037001 -3.2772296 -3.2772256 -3.2565219 -3.2565207 -1.5163557 -1.5160092 -1.5102849 -1.5100745 -1.5086788 -1.5080170 -1.5054804 -1.5050999 -1.5037419 -1.5034993 -1.5025047 -1.5020516 -1.5019730 -1.5019678 -1.5012480 -1.5010400 -1.4993946 -1.4991103 -1.4968175 -1.4965379 -0.2885374 -0.1942929 -0.0904971 -0.0829665 0.1870609 0.2134632 0.3192624 0.4635916 0.4743081 0.4979948 0.5006875 0.5033986 0.5066348 0.5113917 0.5307680 0.5327049 0.5554557 0.5709132 0.7429607 0.7804533 0.8057975 0.8650180 0.9082052 0.9350440 0.9794953 1.0121152 1.0209401 1.0508143 1.1172008 1.1501094 1.1682559 1.2079960 1.3018965 1.3841667 1.3958709 1.4211408 1.4347216 1.4748284 1.5005116 1.5122183 1.5454285 1.5828077 1.6912995 1.7309450 1.7525246 1.7532926 1.7708353 1.7956184 1.8075413 1.8744568 1.8784642 1.8866900 1.9358544 1.9876270 1.9955358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33635 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140820 -6.5140639 -6.5140599 -6.5119935 -6.5119862 -6.5116773 -6.5116697 -6.5045845 -6.5045804 -6.5045408 -6.5044817 -5.7619224 -5.7619192 -3.3037070 -3.3037002 -3.2772296 -3.2772256 -3.2565219 -3.2565207 -1.5163548 -1.5160106 -1.5102847 -1.5100748 -1.5086765 -1.5080191 -1.5054786 -1.5051017 -1.5037423 -1.5035010 -1.5025025 -1.5020514 -1.5019736 -1.5019674 -1.5012478 -1.5010407 -1.4993937 -1.4991120 -1.4968153 -1.4965388 -0.2883300 -0.1946327 -0.0904416 -0.0829577 0.1869255 0.2131664 0.3199299 0.4635639 0.4745617 0.4980084 0.5007119 0.5034533 0.5066020 0.5113602 0.5306983 0.5326824 0.5554709 0.5709067 0.7432850 0.7802914 0.8061091 0.8649057 0.9080321 0.9346287 0.9795690 1.0120390 1.0205378 1.0510152 1.1164715 1.1501374 1.1677549 1.2077142 1.3020459 1.3838616 1.3959107 1.4213277 1.4344521 1.4746632 1.5011083 1.5130719 1.5460419 1.5832134 1.6923519 1.7307880 1.7524886 1.7526740 1.7714674 1.7963327 1.8067798 1.8755133 1.8782054 1.8869658 1.9365551 1.9875725 1.9957191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33735 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141057 -6.5140819 -6.5140639 -6.5140599 -6.5119935 -6.5119862 -6.5116773 -6.5116697 -6.5045845 -6.5045804 -6.5045406 -6.5044818 -5.7619224 -5.7619192 -3.3037070 -3.3037002 -3.2772296 -3.2772256 -3.2565219 -3.2565207 -1.5163540 -1.5160121 -1.5102846 -1.5100752 -1.5086742 -1.5080212 -1.5054767 -1.5051034 -1.5037428 -1.5035028 -1.5025004 -1.5020512 -1.5019743 -1.5019670 -1.5012476 -1.5010414 -1.4993928 -1.4991138 -1.4968132 -1.4965396 -0.2881220 -0.1949724 -0.0903862 -0.0829489 0.1867911 0.2128708 0.3205976 0.4635348 0.4748142 0.4980220 0.5007364 0.5035066 0.5065693 0.5113287 0.5306287 0.5326589 0.5554863 0.5708986 0.7436103 0.7801341 0.8064213 0.8647928 0.9078563 0.9342125 0.9796437 1.0119625 1.0201400 1.0512170 1.1157400 1.1501700 1.1672546 1.2074332 1.3021960 1.3835557 1.3959499 1.4215148 1.4341836 1.4744981 1.5017062 1.5139262 1.5466574 1.5836200 1.6933974 1.7306269 1.7520601 1.7524432 1.7721000 1.7970482 1.8060124 1.8765724 1.8779551 1.8872394 1.9372622 1.9875153 1.9959024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33835 0.00000 0.00000 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140819 -6.5140640 -6.5140600 -6.5119935 -6.5119862 -6.5116773 -6.5116697 -6.5045845 -6.5045804 -6.5045405 -6.5044820 -5.7619224 -5.7619192 -3.3037070 -3.3037002 -3.2772296 -3.2772256 -3.2565218 -3.2565207 -1.5163531 -1.5160135 -1.5102844 -1.5100755 -1.5086719 -1.5080233 -1.5054749 -1.5051052 -1.5037433 -1.5035045 -1.5024982 -1.5020510 -1.5019749 -1.5019666 -1.5012474 -1.5010421 -1.4993919 -1.4991155 -1.4968111 -1.4965405 -0.2879134 -0.1953121 -0.0903309 -0.0829401 0.1866579 0.2125763 0.3212656 0.4635043 0.4750656 0.4980356 0.5007609 0.5035586 0.5065366 0.5112971 0.5305591 0.5326343 0.5555019 0.5708889 0.7439367 0.7799815 0.8067343 0.8646794 0.9076777 0.9337954 0.9797195 1.0118857 1.0197465 1.0514198 1.1150065 1.1502069 1.1667551 1.2071531 1.3023469 1.3832490 1.3959887 1.4217021 1.4339162 1.4743331 1.5023051 1.5147813 1.5472751 1.5840274 1.6944355 1.7304617 1.7514519 1.7523881 1.7727331 1.7977650 1.8052392 1.8776339 1.8777132 1.8875110 1.9379751 1.9874554 1.9960855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33936 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140864 -6.5140686 -6.5140604 -6.5119943 -6.5119879 -6.5116779 -6.5116773 -6.5045879 -6.5045815 -6.5045416 -6.5044842 -5.7619224 -5.7619194 -3.3037070 -3.3037020 -3.2772297 -3.2772262 -3.2565220 -3.2565212 -1.5163558 -1.5160150 -1.5102845 -1.5100791 -1.5087241 -1.5080374 -1.5056332 -1.5051106 -1.5037494 -1.5035118 -1.5025273 -1.5020710 -1.5020044 -1.5019766 -1.5012486 -1.5010456 -1.4994602 -1.4991206 -1.4968141 -1.4965601 -0.2877043 -0.1956520 -0.0902756 -0.0829315 0.1865257 0.2122821 0.3219334 0.4634710 0.4753159 0.4980431 0.5007830 0.5036090 0.5064830 0.5112654 0.5304882 0.5326087 0.5555176 0.5708769 0.7442639 0.7798311 0.8070468 0.8645649 0.9074925 0.9333757 0.9797963 1.0118087 1.0193545 1.0516231 1.1142711 1.1502476 1.1662557 1.2068694 1.3024979 1.3829413 1.3960266 1.4218896 1.4336484 1.4741683 1.5028839 1.5156363 1.5478639 1.5843652 1.6954397 1.7302835 1.7508501 1.7522357 1.7733529 1.7984475 1.8044489 1.8774240 1.8786594 1.8877804 1.9386922 1.9871782 1.9962497 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34036 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140864 -6.5140687 -6.5140604 -6.5119943 -6.5119879 -6.5116780 -6.5116773 -6.5045879 -6.5045815 -6.5045415 -6.5044844 -5.7619224 -5.7619194 -3.3037070 -3.3037020 -3.2772297 -3.2772262 -3.2565220 -3.2565212 -1.5163550 -1.5160164 -1.5102843 -1.5100795 -1.5087217 -1.5080395 -1.5056319 -1.5051124 -1.5037499 -1.5035136 -1.5025252 -1.5020708 -1.5020041 -1.5019772 -1.5012484 -1.5010463 -1.4994594 -1.4991224 -1.4968120 -1.4965610 -0.2874945 -0.1959917 -0.0902204 -0.0829227 0.1863946 0.2119899 0.3226020 0.4634376 0.4755651 0.4980569 0.5008075 0.5036581 0.5064505 0.5112338 0.5304186 0.5325821 0.5555334 0.5708640 0.7445923 0.7796877 0.8073612 0.8644503 0.9073083 0.9329569 0.9798742 1.0117315 1.0189699 1.0518280 1.1135343 1.1502923 1.1657576 1.2065909 1.3026502 1.3826334 1.3960644 1.4220771 1.4333830 1.4740036 1.5034848 1.5164928 1.5484856 1.5847741 1.6964603 1.7301101 1.7502559 1.7521620 1.7739870 1.7991662 1.8036652 1.8771979 1.8797253 1.8880480 1.9394151 1.9871142 1.9964328 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34137 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140864 -6.5140687 -6.5140605 -6.5119943 -6.5119879 -6.5116780 -6.5116773 -6.5045879 -6.5045815 -6.5045413 -6.5044845 -5.7619224 -5.7619194 -3.3037070 -3.3037020 -3.2772297 -3.2772262 -3.2565220 -3.2565212 -1.5163541 -1.5160178 -1.5102841 -1.5100799 -1.5087193 -1.5080416 -1.5056305 -1.5051142 -1.5037503 -1.5035153 -1.5025232 -1.5020707 -1.5020038 -1.5019778 -1.5012481 -1.5010471 -1.4994585 -1.4991241 -1.4968099 -1.4965620 -0.2872842 -0.1963313 -0.0901653 -0.0829139 0.1862647 0.2116988 0.3232708 0.4634026 0.4758133 0.4980707 0.5008320 0.5037059 0.5064180 0.5112021 0.5303491 0.5325545 0.5555494 0.5708494 0.7449218 0.7795490 0.8076762 0.8643353 0.9071211 0.9325372 0.9799531 1.0116540 1.0185898 1.0520338 1.1127964 1.1503405 1.1652602 1.2063133 1.3028032 1.3823248 1.3961017 1.4222648 1.4331187 1.4738390 1.5040868 1.5173500 1.5491093 1.5851838 1.6974709 1.7299327 1.7496705 1.7520787 1.7746216 1.7998859 1.8028764 1.8769803 1.8807933 1.8883138 1.9401421 1.9870474 1.9966156 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34237 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140863 -6.5140688 -6.5140606 -6.5119943 -6.5119879 -6.5116780 -6.5116773 -6.5045879 -6.5045815 -6.5045412 -6.5044846 -5.7619224 -5.7619194 -3.3037069 -3.3037020 -3.2772297 -3.2772262 -3.2565220 -3.2565212 -1.5163533 -1.5160192 -1.5102839 -1.5100802 -1.5087168 -1.5080437 -1.5056291 -1.5051160 -1.5037508 -1.5035170 -1.5025211 -1.5020706 -1.5020035 -1.5019784 -1.5012479 -1.5010478 -1.4994576 -1.4991258 -1.4968077 -1.4965629 -0.2870733 -0.1966709 -0.0901103 -0.0829051 0.1861358 0.2114089 0.3239398 0.4633661 0.4760603 0.4980846 0.5008564 0.5037523 0.5063856 0.5111704 0.5302795 0.5325258 0.5555655 0.5708332 0.7452523 0.7794150 0.8079920 0.8642197 0.9069312 0.9321168 0.9800330 1.0115762 1.0182143 1.0522406 1.1120574 1.1503921 1.1647636 1.2060365 1.3029570 1.3820157 1.3961385 1.4224526 1.4328555 1.4736745 1.5046898 1.5182079 1.5497351 1.5855943 1.6984703 1.7297513 1.7490950 1.7519857 1.7752567 1.8006066 1.8020830 1.8767711 1.8818631 1.8885779 1.9408726 1.9869778 1.9967983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34337 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140863 -6.5140689 -6.5140607 -6.5119943 -6.5119878 -6.5116781 -6.5116773 -6.5045879 -6.5045815 -6.5045411 -6.5044848 -5.7619224 -5.7619194 -3.3037069 -3.3037020 -3.2772297 -3.2772262 -3.2565220 -3.2565212 -1.5163524 -1.5160206 -1.5102837 -1.5100806 -1.5087144 -1.5080458 -1.5056277 -1.5051179 -1.5037512 -1.5035187 -1.5025190 -1.5020704 -1.5020031 -1.5019791 -1.5012476 -1.5010485 -1.4994567 -1.4991276 -1.4968056 -1.4965638 -0.2868618 -0.1970104 -0.0900553 -0.0828964 0.1860080 0.2111201 0.3246091 0.4633280 0.4763063 0.4980986 0.5008809 0.5037974 0.5063533 0.5111387 0.5302101 0.5324962 0.5555818 0.5708154 0.7455837 0.7792855 0.8083085 0.8641036 0.9067383 0.9316957 0.9801138 1.0114982 1.0178433 1.0524485 1.1113176 1.1504468 1.1642677 1.2057605 1.3031115 1.3817060 1.3961750 1.4226404 1.4325933 1.4735101 1.5052938 1.5190665 1.5503630 1.5860056 1.6994575 1.7295658 1.7485306 1.7518831 1.7758923 1.8012850 1.8013282 1.8765704 1.8829348 1.8888403 1.9416059 1.9869054 1.9969807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34438 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140863 -6.5140689 -6.5140607 -6.5119943 -6.5119878 -6.5116781 -6.5116773 -6.5045879 -6.5045815 -6.5045410 -6.5044849 -5.7619224 -5.7619194 -3.3037069 -3.3037020 -3.2772298 -3.2772262 -3.2565220 -3.2565212 -1.5163515 -1.5160221 -1.5102835 -1.5100810 -1.5087120 -1.5080480 -1.5056264 -1.5051197 -1.5037516 -1.5035204 -1.5025169 -1.5020703 -1.5020028 -1.5019797 -1.5012474 -1.5010492 -1.4994559 -1.4991293 -1.4968035 -1.4965648 -0.2866498 -0.1973499 -0.0900004 -0.0828877 0.1858814 0.2108325 0.3252786 0.4632884 0.4765512 0.4981126 0.5009054 0.5038411 0.5063211 0.5111069 0.5301406 0.5324654 0.5555982 0.5707959 0.7459162 0.7791607 0.8086256 0.8639870 0.9065426 0.9312738 0.9801955 1.0114199 1.0174769 1.0526573 1.1105772 1.1505045 1.1637725 1.2054852 1.3032667 1.3813958 1.3962110 1.4228282 1.4323322 1.4733459 1.5058989 1.5199258 1.5509928 1.5864176 1.7004310 1.7293763 1.7479789 1.7517708 1.7765284 1.8004827 1.8020507 1.8763781 1.8840081 1.8891011 1.9423415 1.9868300 1.9971627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34538 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140862 -6.5140690 -6.5140608 -6.5119943 -6.5119878 -6.5116781 -6.5116773 -6.5045879 -6.5045815 -6.5045408 -6.5044851 -5.7619224 -5.7619195 -3.3037069 -3.3037021 -3.2772298 -3.2772262 -3.2565220 -3.2565212 -1.5163507 -1.5160235 -1.5102833 -1.5100814 -1.5087095 -1.5080501 -1.5056250 -1.5051215 -1.5037521 -1.5035221 -1.5025148 -1.5020701 -1.5020025 -1.5019803 -1.5012472 -1.5010499 -1.4994550 -1.4991310 -1.4968014 -1.4965657 -0.2864372 -0.1976893 -0.0899455 -0.0828790 0.1857559 0.2105461 0.3259483 0.4632471 0.4767949 0.4981267 0.5009299 0.5038835 0.5062890 0.5110751 0.5300712 0.5324337 0.5556148 0.5707749 0.7462496 0.7790404 0.8089435 0.8638698 0.9063439 0.9308513 0.9802780 1.0113414 1.0171152 1.0528672 1.1098363 1.1505650 1.1632781 1.2052108 1.3034227 1.3810852 1.3962466 1.4230160 1.4320721 1.4731818 1.5065050 1.5207857 1.5516246 1.5868304 1.7013895 1.7291828 1.7474415 1.7516488 1.7771649 1.7996763 1.8027740 1.8761942 1.8850829 1.8893605 1.9430788 1.9867518 1.9973443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34639 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140862 -6.5140690 -6.5140609 -6.5119943 -6.5119878 -6.5116781 -6.5116773 -6.5045879 -6.5045815 -6.5045407 -6.5044852 -5.7619223 -5.7619195 -3.3037069 -3.3037021 -3.2772298 -3.2772262 -3.2565220 -3.2565212 -1.5163498 -1.5160249 -1.5102831 -1.5100817 -1.5087071 -1.5080522 -1.5056236 -1.5051233 -1.5037525 -1.5035238 -1.5025128 -1.5020700 -1.5020022 -1.5019809 -1.5012469 -1.5010506 -1.4994541 -1.4991327 -1.4967993 -1.4965667 -0.2862240 -0.1980287 -0.0898908 -0.0828703 0.1856314 0.2102608 0.3266182 0.4632042 0.4770376 0.4981408 0.5009544 0.5039247 0.5062570 0.5110433 0.5300019 0.5324010 0.5556316 0.5707523 0.7465840 0.7789248 0.8092620 0.8637522 0.9061424 0.9304281 0.9803614 1.0112627 1.0167582 1.0530780 1.1090951 1.1506282 1.1627844 1.2049372 1.3035794 1.3807742 1.3962818 1.4232039 1.4318130 1.4730178 1.5071121 1.5216463 1.5522583 1.5872440 1.7023314 1.7289853 1.7469199 1.7515172 1.7778020 1.7988659 1.8034981 1.8760186 1.8861593 1.8896185 1.9438169 1.9866706 1.9975254 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34739 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140862 -6.5140691 -6.5140609 -6.5119943 -6.5119877 -6.5116782 -6.5116773 -6.5045879 -6.5045815 -6.5045406 -6.5044854 -5.7619223 -5.7619195 -3.3037069 -3.3037021 -3.2772298 -3.2772262 -3.2565220 -3.2565212 -1.5163489 -1.5160263 -1.5102829 -1.5100821 -1.5087046 -1.5080544 -1.5056222 -1.5051251 -1.5037529 -1.5035254 -1.5025107 -1.5020699 -1.5020019 -1.5019816 -1.5012466 -1.5010513 -1.4994533 -1.4991344 -1.4967972 -1.4965676 -0.2860102 -0.1983679 -0.0898361 -0.0828617 0.1855082 0.2099767 0.3272883 0.4631597 0.4772792 0.4981550 0.5009788 0.5039645 0.5062250 0.5110114 0.5299326 0.5323672 0.5556485 0.5707282 0.7469193 0.7788136 0.8095813 0.8636340 0.9059379 0.9300042 0.9804457 1.0111837 1.0164059 1.0532899 1.1083538 1.1506940 1.1622914 1.2046644 1.3037368 1.3804627 1.3963167 1.4233917 1.4315550 1.4728540 1.5077203 1.5225075 1.5528940 1.5876582 1.7032547 1.7287839 1.7464163 1.7513760 1.7784395 1.7980517 1.8042230 1.8758515 1.8872369 1.8898752 1.9445554 1.9865864 1.9977059 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34839 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140861 -6.5140692 -6.5140610 -6.5119943 -6.5119877 -6.5116782 -6.5116773 -6.5045879 -6.5045815 -6.5045405 -6.5044855 -5.7619223 -5.7619195 -3.3037068 -3.3037021 -3.2772298 -3.2772262 -3.2565219 -3.2565212 -1.5163481 -1.5160277 -1.5102827 -1.5100825 -1.5087022 -1.5080565 -1.5056208 -1.5051270 -1.5037533 -1.5035271 -1.5025086 -1.5020697 -1.5020016 -1.5019822 -1.5012464 -1.5010521 -1.4994524 -1.4991360 -1.4967951 -1.4965685 -0.2857958 -0.1987072 -0.0897816 -0.0828531 0.1853860 0.2096938 0.3279585 0.4631135 0.4775196 0.4981693 0.5010033 0.5040031 0.5061932 0.5109796 0.5298634 0.5323325 0.5556655 0.5707024 0.7472555 0.7787071 0.8099012 0.8635154 0.9057305 0.9295798 0.9805308 1.0111044 1.0160583 1.0535027 1.1076124 1.1507621 1.1617993 1.2043924 1.3038950 1.3801509 1.3963513 1.4235794 1.4312981 1.4726903 1.5083294 1.5233693 1.5535316 1.5880731 1.7041577 1.7285785 1.7459326 1.7512251 1.7790774 1.7972339 1.8049486 1.8756926 1.8883159 1.8901307 1.9452935 1.9864993 1.9978858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.34940 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140861 -6.5140692 -6.5140611 -6.5119944 -6.5119877 -6.5116782 -6.5116773 -6.5045879 -6.5045815 -6.5045403 -6.5044856 -5.7619223 -5.7619195 -3.3037068 -3.3037021 -3.2772298 -3.2772262 -3.2565219 -3.2565212 -1.5163472 -1.5160291 -1.5102825 -1.5100828 -1.5086997 -1.5080586 -1.5056194 -1.5051288 -1.5037537 -1.5035288 -1.5025065 -1.5020696 -1.5020013 -1.5019828 -1.5012461 -1.5010528 -1.4994515 -1.4991377 -1.4967930 -1.4965695 -0.2855809 -0.1990463 -0.0897271 -0.0828446 0.1852650 0.2094120 0.3286290 0.4630656 0.4777589 0.4981836 0.5010278 0.5040404 0.5061614 0.5109476 0.5297942 0.5322967 0.5556827 0.5706751 0.7475927 0.7786051 0.8102218 0.8633963 0.9055201 0.9291548 0.9806166 1.0110249 1.0157155 1.0537166 1.1068712 1.1508326 1.1613078 1.2041212 1.3040539 1.3798388 1.3963855 1.4237671 1.4310422 1.4725267 1.5089396 1.5242318 1.5541712 1.5884888 1.7050379 1.7283692 1.7454712 1.7510647 1.7797158 1.7964127 1.8056749 1.8755421 1.8893960 1.8903852 1.9460306 1.9864092 1.9980649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35040 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140861 -6.5140693 -6.5140611 -6.5119944 -6.5119876 -6.5116783 -6.5116772 -6.5045879 -6.5045815 -6.5045402 -6.5044858 -5.7619223 -5.7619195 -3.3037068 -3.3037021 -3.2772298 -3.2772262 -3.2565219 -3.2565212 -1.5163463 -1.5160306 -1.5102822 -1.5100832 -1.5086973 -1.5080608 -1.5056180 -1.5051306 -1.5037541 -1.5035304 -1.5025045 -1.5020694 -1.5020010 -1.5019835 -1.5012458 -1.5010535 -1.4994507 -1.4991394 -1.4967910 -1.4965704 -0.2853654 -0.1993854 -0.0896727 -0.0828361 0.1851451 0.2091315 0.3292995 0.4630159 0.4779971 0.4981980 0.5010522 0.5040765 0.5061298 0.5109157 0.5297251 0.5322600 0.5557000 0.5706463 0.7479307 0.7785076 0.8105431 0.8632767 0.9053067 0.9287292 0.9807032 1.0109452 1.0153776 1.0539314 1.1061303 1.1509052 1.1608171 1.2038508 1.3042135 1.3795263 1.3964194 1.4239546 1.4307874 1.4723632 1.5095508 1.5250948 1.5548126 1.5889050 1.7058930 1.7281560 1.7450346 1.7508946 1.7803547 1.7955881 1.8064019 1.8753997 1.8904771 1.8906387 1.9467659 1.9863160 1.9982432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35141 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140860 -6.5140693 -6.5140612 -6.5119944 -6.5119876 -6.5116783 -6.5116772 -6.5045879 -6.5045815 -6.5045401 -6.5044859 -5.7619223 -5.7619195 -3.3037068 -3.3037022 -3.2772298 -3.2772262 -3.2565219 -3.2565212 -1.5163454 -1.5160320 -1.5102820 -1.5100836 -1.5086948 -1.5080629 -1.5056166 -1.5051325 -1.5037545 -1.5035321 -1.5025024 -1.5020693 -1.5020007 -1.5019841 -1.5012456 -1.5010542 -1.4994498 -1.4991410 -1.4967889 -1.4965713 -0.2851493 -0.1997244 -0.0896183 -0.0828276 0.1850264 0.2088521 0.3299702 0.4629645 0.4782342 0.4982125 0.5010767 0.5041114 0.5060982 0.5108837 0.5296561 0.5322222 0.5557175 0.5706159 0.7482697 0.7784146 0.8108651 0.8631566 0.9050904 0.9283031 0.9807906 1.0108652 1.0150444 1.0541473 1.1053897 1.1509800 1.1603272 1.2035812 1.3043738 1.3792136 1.3964530 1.4241421 1.4305336 1.4721999 1.5101629 1.5259585 1.5554558 1.5893220 1.7067203 1.7279389 1.7446255 1.7507150 1.7809940 1.7947604 1.8071295 1.8752656 1.8908913 1.8915593 1.9474987 1.9862199 1.9984205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35241 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140860 -6.5140694 -6.5140613 -6.5119944 -6.5119876 -6.5116783 -6.5116772 -6.5045879 -6.5045815 -6.5045399 -6.5044861 -5.7619223 -5.7619195 -3.3037068 -3.3037022 -3.2772298 -3.2772262 -3.2565219 -3.2565212 -1.5163445 -1.5160334 -1.5102818 -1.5100839 -1.5086923 -1.5080650 -1.5056152 -1.5051343 -1.5037549 -1.5035337 -1.5025003 -1.5020691 -1.5020004 -1.5019848 -1.5012453 -1.5010549 -1.4994489 -1.4991427 -1.4967868 -1.4965723 -0.2849327 -0.2000633 -0.0895641 -0.0828192 0.1849088 0.2085739 0.3306411 0.4629113 0.4784702 0.4982270 0.5011011 0.5041450 0.5060668 0.5108517 0.5295871 0.5321834 0.5557352 0.5705840 0.7486095 0.7783261 0.8111878 0.8630361 0.9048711 0.9278764 0.9808787 1.0107849 1.0147161 1.0543641 1.1046495 1.1510567 1.1598381 1.2033123 1.3045348 1.3789005 1.3964863 1.4243295 1.4302809 1.4720367 1.5107761 1.5268228 1.5561009 1.5897395 1.7075169 1.7277179 1.7442470 1.7505258 1.7816337 1.7939296 1.8078579 1.8751395 1.8911431 1.8926423 1.9482284 1.9861207 1.9985967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35341 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140860 -6.5140695 -6.5140613 -6.5119944 -6.5119876 -6.5116783 -6.5116772 -6.5045879 -6.5045815 -6.5045398 -6.5044862 -5.7619223 -5.7619195 -3.3037068 -3.3037022 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163437 -1.5160348 -1.5102816 -1.5100843 -1.5086899 -1.5080672 -1.5056138 -1.5051361 -1.5037553 -1.5035353 -1.5024983 -1.5020690 -1.5020001 -1.5019854 -1.5012450 -1.5010556 -1.4994481 -1.4991443 -1.4967848 -1.4965732 -0.2847155 -0.2004021 -0.0895100 -0.0828109 0.1847923 0.2082968 0.3313120 0.4628563 0.4787051 0.4982416 0.5011255 0.5041775 0.5060354 0.5108197 0.5295182 0.5321437 0.5557530 0.5705506 0.7489502 0.7782421 0.8115112 0.8629152 0.9046489 0.9274493 0.9809674 1.0107044 1.0143928 1.0545820 1.1039100 1.1511353 1.1593497 1.2030442 1.3046966 1.3785873 1.3965194 1.4245167 1.4300292 1.4718736 1.5113902 1.5276876 1.5567479 1.5901576 1.7082798 1.7274930 1.7439023 1.7503272 1.7822738 1.7930959 1.8085868 1.8750215 1.8913942 1.8937261 1.9489541 1.9860185 1.9987717 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35442 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5140860 -6.5140695 -6.5140614 -6.5119944 -6.5119875 -6.5116784 -6.5116772 -6.5045880 -6.5045815 -6.5045397 -6.5044864 -5.7619223 -5.7619195 -3.3037067 -3.3037022 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163428 -1.5160362 -1.5102814 -1.5100847 -1.5086874 -1.5080693 -1.5056124 -1.5051380 -1.5037556 -1.5035370 -1.5024962 -1.5020688 -1.5019998 -1.5019861 -1.5012447 -1.5010563 -1.4994472 -1.4991459 -1.4967827 -1.4965741 -0.2844977 -0.2007408 -0.0894559 -0.0828026 0.1846770 0.2080210 0.3319831 0.4627995 0.4789388 0.4982562 0.5011499 0.5042087 0.5060042 0.5107876 0.5294495 0.5321030 0.5557709 0.5705157 0.7492917 0.7781625 0.8118352 0.8627938 0.9044236 0.9270217 0.9810569 1.0106237 1.0140743 1.0548009 1.1031711 1.1512157 1.1588620 1.2027769 1.3048591 1.3782738 1.3965522 1.4247038 1.4297786 1.4717107 1.5120053 1.5285530 1.5573966 1.5905764 1.7090054 1.7272643 1.7435948 1.7501191 1.7829143 1.7922595 1.8093164 1.8749115 1.8916447 1.8948106 1.9496751 1.9859133 1.9989452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35542 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140859 -6.5140696 -6.5140615 -6.5119944 -6.5119875 -6.5116784 -6.5116772 -6.5045880 -6.5045815 -6.5045396 -6.5044865 -5.7619223 -5.7619195 -3.3037067 -3.3037022 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163419 -1.5160376 -1.5102811 -1.5100850 -1.5086849 -1.5080715 -1.5056110 -1.5051398 -1.5037560 -1.5035386 -1.5024941 -1.5020686 -1.5019995 -1.5019867 -1.5012444 -1.5010570 -1.4994464 -1.4991475 -1.4967807 -1.4965751 -0.2842793 -0.2010794 -0.0894020 -0.0827944 0.1845629 0.2077463 0.3326543 0.4627408 0.4791714 0.4982709 0.5011742 0.5042388 0.5059731 0.5107555 0.5293808 0.5320613 0.5557890 0.5704793 0.7496341 0.7780874 0.8121599 0.8626720 0.9041953 0.9265937 0.9811470 1.0105427 1.0137608 1.0550207 1.1024330 1.1512978 1.1583752 1.2025104 1.3050223 1.3779601 1.3965848 1.4248908 1.4295290 1.4715479 1.5126214 1.5294190 1.5580471 1.5909957 1.7096903 1.7270318 1.7433280 1.7499016 1.7835553 1.7914203 1.8100465 1.8748095 1.8918946 1.8958958 1.9503906 1.9858050 1.9991172 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35643 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140859 -6.5140696 -6.5140615 -6.5119944 -6.5119875 -6.5116784 -6.5116772 -6.5045880 -6.5045815 -6.5045394 -6.5044866 -5.7619223 -5.7619195 -3.3037067 -3.3037022 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163410 -1.5160390 -1.5102809 -1.5100854 -1.5086824 -1.5080737 -1.5056095 -1.5051416 -1.5037563 -1.5035402 -1.5024921 -1.5020685 -1.5019992 -1.5019874 -1.5012441 -1.5010577 -1.4994455 -1.4991491 -1.4967786 -1.4965760 -0.2840604 -0.2014179 -0.0893482 -0.0827862 0.1844500 0.2074729 0.3333255 0.4626802 0.4794029 0.4982857 0.5011986 0.5042678 0.5059421 0.5107234 0.5293122 0.5320186 0.5558073 0.5704415 0.7499772 0.7780167 0.8124853 0.8625497 0.9039641 0.9261652 0.9812378 1.0104614 1.0134523 1.0552416 1.1016957 1.1513816 1.1578891 1.2022447 1.3051862 1.3776463 1.3966171 1.4250776 1.4292805 1.4713852 1.5132385 1.5302855 1.5586994 1.5914155 1.7103309 1.7267955 1.7431058 1.7496748 1.7841966 1.7905787 1.8107772 1.8747153 1.8921441 1.8969815 1.9510998 1.9856937 1.9992873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35743 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140859 -6.5140697 -6.5140616 -6.5119944 -6.5119875 -6.5116784 -6.5116772 -6.5045880 -6.5045815 -6.5045393 -6.5044868 -5.7619223 -5.7619195 -3.3037067 -3.3037023 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163401 -1.5160404 -1.5102807 -1.5100858 -1.5086799 -1.5080758 -1.5056081 -1.5051435 -1.5037567 -1.5035418 -1.5024900 -1.5020683 -1.5019989 -1.5019881 -1.5012438 -1.5010584 -1.4994446 -1.4991507 -1.4967766 -1.4965769 -0.2838409 -0.2017563 -0.0892944 -0.0827781 0.1843382 0.2072006 0.3339968 0.4626177 0.4796333 0.4983006 0.5012229 0.5042955 0.5059112 0.5106913 0.5292437 0.5319750 0.5558257 0.5704022 0.7503212 0.7779503 0.8128114 0.8624271 0.9037298 0.9257363 0.9813292 1.0103800 1.0131488 1.0554635 1.1009593 1.1514671 1.1574038 1.2019797 1.3053509 1.3773323 1.3966493 1.4252642 1.4290331 1.4712226 1.5138565 1.5311526 1.5593535 1.5918359 1.7109234 1.7265554 1.7429317 1.7494386 1.7848383 1.7897345 1.8115085 1.8746289 1.8923933 1.8980677 1.9518018 1.9855793 1.9994553 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35843 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140858 -6.5140697 -6.5140617 -6.5119944 -6.5119874 -6.5116785 -6.5116772 -6.5045880 -6.5045815 -6.5045392 -6.5044869 -5.7619222 -5.7619196 -3.3037067 -3.3037023 -3.2772298 -3.2772261 -3.2565219 -3.2565213 -1.5163392 -1.5160419 -1.5102805 -1.5100861 -1.5086774 -1.5080780 -1.5056067 -1.5051453 -1.5037570 -1.5035434 -1.5024880 -1.5020682 -1.5019987 -1.5019887 -1.5012435 -1.5010591 -1.4994438 -1.4991523 -1.4967745 -1.4965779 -0.2836208 -0.2020946 -0.0892408 -0.0827701 0.1842276 0.2069296 0.3346682 0.4625532 0.4798625 0.4983155 0.5012471 0.5043222 0.5058804 0.5106591 0.5291753 0.5319305 0.5558442 0.5703615 0.7506659 0.7778883 0.8131382 0.8623041 0.9034925 0.9253070 0.9814212 1.0102982 1.0128503 1.0556863 1.1002240 1.1515540 1.1569193 1.2017155 1.3055163 1.3770182 1.3966813 1.4254506 1.4287867 1.4710602 1.5144755 1.5320202 1.5600093 1.5922567 1.7114644 1.7263116 1.7428096 1.7491932 1.7854804 1.7888880 1.8122403 1.8745501 1.8926422 1.8991543 1.9524959 1.9854619 1.9996210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.35944 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140858 -6.5140698 -6.5140617 -6.5119944 -6.5119874 -6.5116785 -6.5116771 -6.5045880 -6.5045815 -6.5045390 -6.5044871 -5.7619222 -5.7619196 -3.3037067 -3.3037023 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163383 -1.5160433 -1.5102802 -1.5100865 -1.5086749 -1.5080801 -1.5056052 -1.5051472 -1.5037574 -1.5035450 -1.5024859 -1.5020680 -1.5019984 -1.5019894 -1.5012431 -1.5010598 -1.4994429 -1.4991539 -1.4967725 -1.4965788 -0.2834002 -0.2024327 -0.0891872 -0.0827622 0.1841181 0.2066597 0.3353396 0.4624867 0.4800906 0.4983305 0.5012714 0.5043477 0.5058498 0.5106269 0.5291070 0.5318849 0.5558630 0.5703193 0.7510114 0.7778307 0.8134656 0.8621807 0.9032523 0.9248773 0.9815138 1.0102163 1.0125568 1.0559102 1.0994896 1.1516424 1.1564355 1.2014520 1.3056823 1.3767039 1.3967131 1.4256368 1.4285413 1.4708979 1.5150955 1.5328884 1.5606668 1.5926780 1.7119503 1.7260640 1.7427428 1.7489386 1.7861229 1.7880393 1.8129727 1.8744790 1.8928908 1.9002412 1.9531811 1.9853414 1.9997841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36044 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140858 -6.5140698 -6.5140618 -6.5119945 -6.5119874 -6.5116785 -6.5116771 -6.5045880 -6.5045815 -6.5045389 -6.5044872 -5.7619222 -5.7619196 -3.3037066 -3.3037023 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163373 -1.5160447 -1.5102800 -1.5100868 -1.5086724 -1.5080823 -1.5056038 -1.5051490 -1.5037577 -1.5035466 -1.5024838 -1.5020678 -1.5019981 -1.5019901 -1.5012428 -1.5010605 -1.4994421 -1.4991555 -1.4967705 -1.4965797 -0.2831790 -0.2027708 -0.0891338 -0.0827543 0.1840099 0.2063910 0.3360111 0.4624183 0.4803175 0.4983455 0.5012956 0.5043721 0.5058193 0.5105947 0.5290389 0.5318385 0.5558818 0.5702758 0.7513577 0.7777773 0.8137937 0.8620569 0.9030090 0.9244473 0.9816070 1.0101340 1.0122684 1.0561350 1.0987565 1.1517323 1.1559525 1.2011893 1.3058491 1.3763896 1.3967448 1.4258228 1.4282970 1.4707357 1.5157164 1.5337571 1.5613260 1.5930998 1.7123782 1.7258127 1.7427345 1.7486749 1.7867657 1.7871884 1.8137056 1.8744153 1.8931393 1.9013283 1.9538565 1.9852179 1.9999441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36145 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140858 -6.5140699 -6.5140619 -6.5119945 -6.5119873 -6.5116786 -6.5116771 -6.5045880 -6.5045815 -6.5045388 -6.5044874 -5.7619222 -5.7619196 -3.3037066 -3.3037023 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163364 -1.5160461 -1.5102798 -1.5100872 -1.5086699 -1.5080845 -1.5056024 -1.5051508 -1.5037580 -1.5035481 -1.5024818 -1.5020677 -1.5019978 -1.5019908 -1.5012425 -1.5010612 -1.4994412 -1.4991570 -1.4967685 -1.4965806 -0.2829572 -0.2031087 -0.0890805 -0.0827465 0.1839028 0.2061236 0.3366826 0.4623478 0.4805433 0.4983606 0.5013197 0.5043954 0.5057889 0.5105625 0.5289708 0.5317911 0.5559009 0.5702309 0.7517047 0.7777283 0.8141225 0.8619328 0.9027627 0.9240169 0.9817008 1.0100516 1.0119852 1.0563609 1.0980245 1.1518235 1.1554704 1.2009274 1.3060167 1.3760752 1.3967763 1.4260086 1.4280538 1.4705737 1.5163383 1.5346263 1.5619869 1.5935220 1.7127453 1.7255577 1.7427874 1.7484021 1.7863354 1.7874089 1.8144390 1.8743591 1.8933877 1.9024156 1.9545212 1.9850913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36245 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140857 -6.5140700 -6.5140619 -6.5119945 -6.5119873 -6.5116786 -6.5116771 -6.5045880 -6.5045815 -6.5045386 -6.5044875 -5.7619222 -5.7619196 -3.3037066 -3.3037023 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163355 -1.5160475 -1.5102795 -1.5100876 -1.5086674 -1.5080866 -1.5056009 -1.5051527 -1.5037583 -1.5035497 -1.5024797 -1.5020675 -1.5019975 -1.5019914 -1.5012422 -1.5010619 -1.4994404 -1.4991586 -1.4967665 -1.4965816 -0.2827348 -0.2034465 -0.0890273 -0.0827388 0.1837969 0.2058573 0.3373541 0.4622753 0.4807680 0.4983758 0.5013438 0.5044176 0.5057587 0.5105302 0.5289029 0.5317428 0.5559200 0.5701846 0.7520523 0.7776835 0.8144519 0.8618083 0.9025134 0.9235863 0.9817951 1.0099689 1.0117070 1.0565878 1.0972938 1.1519161 1.1549890 1.2006662 1.3061849 1.3757607 1.3968077 1.4261942 1.4278117 1.4704118 1.5169611 1.5354960 1.5626495 1.5939446 1.7130499 1.7252990 1.7429033 1.7481203 1.7854805 1.7880524 1.8151729 1.8743102 1.8936361 1.9035029 1.9551743 1.9849618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36345 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140857 -6.5140700 -6.5140620 -6.5119945 -6.5119873 -6.5116786 -6.5116771 -6.5045880 -6.5045815 -6.5045385 -6.5044877 -5.7619222 -5.7619196 -3.3037066 -3.3037024 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163346 -1.5160489 -1.5102793 -1.5100879 -1.5086649 -1.5080888 -1.5055995 -1.5051545 -1.5037586 -1.5035512 -1.5024777 -1.5020673 -1.5019973 -1.5019921 -1.5012418 -1.5010626 -1.4994395 -1.4991601 -1.4967645 -1.4965825 -0.2825119 -0.2037841 -0.0889742 -0.0827312 0.1836922 0.2055923 0.3380256 0.4622006 0.4809915 0.4983910 0.5013679 0.5044387 0.5057286 0.5104979 0.5288351 0.5316936 0.5559394 0.5701370 0.7524007 0.7776429 0.8147820 0.8616835 0.9022612 0.9231553 0.9818899 1.0098859 1.0114340 1.0568156 1.0965644 1.1520099 1.1545083 1.2004057 1.3063538 1.3754462 1.3968390 1.4263795 1.4275706 1.4702500 1.5175849 1.5363662 1.5633137 1.5943675 1.7132906 1.7250367 1.7430837 1.7478296 1.7846236 1.7886962 1.8159073 1.8742685 1.8938846 1.9045903 1.9558148 1.9848292 1.9998778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36446 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140857 -6.5140701 -6.5140621 -6.5119945 -6.5119872 -6.5116786 -6.5116771 -6.5045880 -6.5045815 -6.5045384 -6.5044878 -5.7619222 -5.7619196 -3.3037066 -3.3037024 -3.2772299 -3.2772261 -3.2565219 -3.2565213 -1.5163337 -1.5160503 -1.5102791 -1.5100883 -1.5086623 -1.5080910 -1.5055980 -1.5051564 -1.5037589 -1.5035528 -1.5024756 -1.5020672 -1.5019970 -1.5019928 -1.5012415 -1.5010633 -1.4994387 -1.4991617 -1.4967625 -1.4965834 -0.2822884 -0.2041217 -0.0889212 -0.0827237 0.1835887 0.2053285 0.3386971 0.4621239 0.4812139 0.4984063 0.5013919 0.5044588 0.5056987 0.5104656 0.5287675 0.5316434 0.5559589 0.5700881 0.7527497 0.7776065 0.8151128 0.8615583 0.9020059 0.9227240 0.9819853 1.0098027 1.0111661 1.0570445 1.0958364 1.1521050 1.1540285 1.2001460 1.3065235 1.3751317 1.3968702 1.4265646 1.4273305 1.4700884 1.5182095 1.5372369 1.5639795 1.5947909 1.7134670 1.7247708 1.7433290 1.7475301 1.7837650 1.7893404 1.8166422 1.8742339 1.8941331 1.9056775 1.9564417 1.9846937 1.9996571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36546 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140857 -6.5140701 -6.5140621 -6.5119945 -6.5119872 -6.5116787 -6.5116771 -6.5045880 -6.5045815 -6.5045383 -6.5044879 -5.7619222 -5.7619196 -3.3037065 -3.3037024 -3.2772299 -3.2772261 -3.2565218 -3.2565213 -1.5163327 -1.5160517 -1.5102788 -1.5100886 -1.5086598 -1.5080932 -1.5055966 -1.5051583 -1.5037592 -1.5035543 -1.5024736 -1.5020670 -1.5019967 -1.5019935 -1.5012411 -1.5010639 -1.4994379 -1.4991632 -1.4967605 -1.4965843 -0.2820644 -0.2044590 -0.0888683 -0.0827163 0.1834864 0.2050659 0.3393686 0.4620450 0.4814352 0.4984217 0.5014158 0.5044779 0.5056689 0.5104333 0.5287000 0.5315924 0.5559785 0.5700379 0.7530994 0.7775743 0.8154443 0.8614329 0.9017476 0.9222924 0.9820812 1.0097193 1.0109034 1.0572743 1.0951098 1.1522012 1.1535495 1.1998871 1.3066939 1.3748171 1.3969013 1.4267495 1.4270915 1.4699269 1.5188351 1.5381081 1.5646470 1.5952145 1.7135796 1.7245012 1.7436388 1.7472218 1.7829046 1.7899849 1.8173776 1.8742064 1.8943818 1.9067647 1.9570540 1.9845551 1.9994352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36647 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140856 -6.5140702 -6.5140622 -6.5119945 -6.5119872 -6.5116787 -6.5116771 -6.5045880 -6.5045814 -6.5045381 -6.5044881 -5.7619222 -5.7619196 -3.3037065 -3.3037024 -3.2772299 -3.2772261 -3.2565218 -3.2565213 -1.5163318 -1.5160531 -1.5102786 -1.5100890 -1.5086573 -1.5080953 -1.5055951 -1.5051601 -1.5037595 -1.5035559 -1.5024715 -1.5020668 -1.5019965 -1.5019942 -1.5012408 -1.5010646 -1.4994370 -1.4991647 -1.4967585 -1.4965853 -0.2818397 -0.2047963 -0.0888155 -0.0827090 0.1833854 0.2048045 0.3400401 0.4619639 0.4816553 0.4984371 0.5014397 0.5044959 0.5056393 0.5104009 0.5286326 0.5315405 0.5559983 0.5699864 0.7534497 0.7775463 0.8157764 0.8613072 0.9014864 0.9218605 0.9821776 1.0096356 1.0106458 1.0575052 1.0943846 1.1522987 1.1530713 1.1996289 1.3068650 1.3745026 1.3969324 1.4268536 1.4269341 1.4697655 1.5194617 1.5389797 1.5653161 1.5956384 1.7136297 1.7242281 1.7440118 1.7469048 1.7820425 1.7906297 1.8181135 1.8741856 1.8946306 1.9078515 1.9576507 1.9844136 1.9992120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36747 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140856 -6.5140702 -6.5140623 -6.5119945 -6.5119872 -6.5116787 -6.5116770 -6.5045880 -6.5045814 -6.5045380 -6.5044882 -5.7619222 -5.7619196 -3.3037065 -3.3037024 -3.2772299 -3.2772261 -3.2565218 -3.2565213 -1.5163309 -1.5160545 -1.5102784 -1.5100893 -1.5086547 -1.5080975 -1.5055936 -1.5051620 -1.5037598 -1.5035574 -1.5024695 -1.5020667 -1.5019962 -1.5019949 -1.5012404 -1.5010653 -1.4994362 -1.4991662 -1.4967565 -1.4965862 -0.2816146 -0.2051334 -0.0887629 -0.0827018 0.1832855 0.2045443 0.3407115 0.4618806 0.4818742 0.4984526 0.5014635 0.5045128 0.5056098 0.5103685 0.5285654 0.5314877 0.5560183 0.5699337 0.7538007 0.7775223 0.8161091 0.8611812 0.9012222 0.9214285 0.9822744 1.0095517 1.0103935 1.0577370 1.0936610 1.1523972 1.1525938 1.1993714 1.3070368 1.3741881 1.3969634 1.4266167 1.4271185 1.4696042 1.5200891 1.5398519 1.5659867 1.5960626 1.7136191 1.7239514 1.7444461 1.7465792 1.7811788 1.7912747 1.8188498 1.8741717 1.8948797 1.9089381 1.9582307 1.9842692 1.9989875 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36847 0.00000 0.00000 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140856 -6.5140703 -6.5140623 -6.5119945 -6.5119871 -6.5116787 -6.5116770 -6.5045880 -6.5045814 -6.5045379 -6.5044884 -5.7619222 -5.7619196 -3.3037065 -3.3037024 -3.2772299 -3.2772261 -3.2565218 -3.2565213 -1.5163299 -1.5160559 -1.5102781 -1.5100897 -1.5086522 -1.5080997 -1.5055922 -1.5051638 -1.5037601 -1.5035589 -1.5024675 -1.5020665 -1.5019959 -1.5019956 -1.5012400 -1.5010660 -1.4994353 -1.4991677 -1.4967545 -1.4965871 -0.2813888 -0.2054703 -0.0887104 -0.0826947 0.1831868 0.2042854 0.3413829 0.4617950 0.4820920 0.4984682 0.5014872 0.5045288 0.5055805 0.5103361 0.5284984 0.5314341 0.5560384 0.5698797 0.7541522 0.7775025 0.8164426 0.8610550 0.9009550 0.9209961 0.9823717 1.0094675 1.0101464 1.0579698 1.0929390 1.1521172 1.1524968 1.1991147 1.3072093 1.3738736 1.3969943 1.4263809 1.4273025 1.4694431 1.5207175 1.5407245 1.5666589 1.5964870 1.7135507 1.7236711 1.7449393 1.7462451 1.7803136 1.7919201 1.8195865 1.8741644 1.8951290 1.9100243 1.9587931 1.9841218 1.9987620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.36948 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140862 -6.5140712 -6.5140624 -6.5119946 -6.5119941 -6.5116812 -6.5116796 -6.5045913 -6.5045832 -6.5045391 -6.5044925 -5.7619222 -5.7619198 -3.3037068 -3.3037033 -3.2772299 -3.2772286 -3.2565226 -3.2565217 -1.5163499 -1.5160616 -1.5102824 -1.5101545 -1.5086904 -1.5081019 -1.5056162 -1.5051697 -1.5037636 -1.5036010 -1.5024822 -1.5020936 -1.5020669 -1.5020080 -1.5012586 -1.5010701 -1.4994388 -1.4991694 -1.4968209 -1.4965927 -0.2811627 -0.2058071 -0.0886580 -0.0826877 0.1830893 0.2040277 0.3420523 0.4617069 0.4823072 0.4984831 0.5015083 0.5045389 0.5055294 0.5102998 0.5284266 0.5313766 0.5560405 0.5698213 0.7545042 0.7774850 0.8167753 0.8609280 0.9006817 0.9205626 0.9824648 1.0093802 1.0099041 1.0582032 1.0922090 1.1516385 1.1525975 1.1988573 1.3073806 1.3735555 1.3970252 1.4261392 1.4274776 1.4692799 1.5213340 1.5415914 1.5672856 1.5969091 1.7134267 1.7233874 1.7454765 1.7459021 1.7794459 1.7925001 1.8203203 1.8741617 1.8953786 1.9110250 1.9592394 1.9839442 1.9985303 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37048 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141032 -6.5140861 -6.5140712 -6.5140625 -6.5119946 -6.5119940 -6.5116812 -6.5116795 -6.5045913 -6.5045832 -6.5045390 -6.5044926 -5.7619221 -5.7619198 -3.3037068 -3.3037033 -3.2772300 -3.2772286 -3.2565226 -3.2565217 -1.5163490 -1.5160630 -1.5102821 -1.5101550 -1.5086880 -1.5081041 -1.5056147 -1.5051716 -1.5037639 -1.5036026 -1.5024802 -1.5020945 -1.5020667 -1.5020077 -1.5012584 -1.5010707 -1.4994379 -1.4991709 -1.4968192 -1.4965936 -0.2809358 -0.2061438 -0.0886058 -0.0826808 0.1829931 0.2037712 0.3427235 0.4616168 0.4825227 0.4984988 0.5015318 0.5045528 0.5055005 0.5102674 0.5283598 0.5313212 0.5560610 0.5697649 0.7548568 0.7774732 0.8171100 0.8608013 0.9004087 0.9201298 0.9825630 1.0092956 1.0096675 1.0584380 1.0914902 1.1511634 1.1526993 1.1986020 1.3075545 1.3732412 1.3970561 1.4259056 1.4276612 1.4691190 1.5219641 1.5424649 1.5679606 1.5973339 1.7132518 1.7231001 1.7455513 1.7460778 1.7785778 1.7931457 1.8210580 1.8741672 1.8956287 1.9121099 1.9597655 1.9837914 1.9983024 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37149 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140861 -6.5140713 -6.5140625 -6.5119946 -6.5119940 -6.5116812 -6.5116795 -6.5045913 -6.5045832 -6.5045388 -6.5044928 -5.7619221 -5.7619198 -3.3037068 -3.3037033 -3.2772300 -3.2772286 -3.2565226 -3.2565217 -1.5163481 -1.5160643 -1.5102819 -1.5101555 -1.5086857 -1.5081063 -1.5056132 -1.5051734 -1.5037641 -1.5036042 -1.5024781 -1.5020954 -1.5020665 -1.5020075 -1.5012581 -1.5010714 -1.4994370 -1.4991724 -1.4968175 -1.4965945 -0.2807084 -0.2064802 -0.0885536 -0.0826740 0.1828981 0.2035160 0.3433946 0.4615244 0.4827371 0.4985146 0.5015552 0.5045658 0.5054717 0.5102349 0.5282933 0.5312651 0.5560816 0.5697074 0.7552100 0.7774654 0.8174454 0.8606744 0.9001327 0.9196968 0.9826617 1.0092107 1.0094361 1.0586738 1.0907731 1.1506892 1.1528020 1.1983475 1.3077292 1.3729269 1.3970870 1.4256729 1.4278444 1.4689582 1.5225951 1.5433389 1.5686372 1.5977588 1.7130291 1.7228094 1.7451922 1.7467279 1.7777083 1.7937916 1.8217961 1.8741790 1.8958790 1.9131941 1.9602709 1.9836358 1.9980735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37249 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140861 -6.5140714 -6.5140626 -6.5119946 -6.5119940 -6.5116812 -6.5116795 -6.5045913 -6.5045832 -6.5045387 -6.5044929 -5.7619221 -5.7619198 -3.3037068 -3.3037033 -3.2772300 -3.2772286 -3.2565226 -3.2565217 -1.5163472 -1.5160657 -1.5102816 -1.5101560 -1.5086833 -1.5081085 -1.5056117 -1.5051753 -1.5037644 -1.5036059 -1.5024760 -1.5020963 -1.5020663 -1.5020073 -1.5012579 -1.5010721 -1.4994361 -1.4991738 -1.4968158 -1.4965955 -0.2804804 -0.2068165 -0.0885016 -0.0826673 0.1828043 0.2032619 0.3440656 0.4614296 0.4829503 0.4985304 0.5015785 0.5045778 0.5054432 0.5102024 0.5282269 0.5312081 0.5561024 0.5696487 0.7555636 0.7774615 0.8177815 0.8605472 0.8998537 0.9192637 0.9827608 1.0091255 1.0092100 1.0589106 1.0900578 1.1502158 1.1529057 1.1980937 1.3079045 1.3726127 1.3971179 1.4254414 1.4280274 1.4687976 1.5232270 1.5442133 1.5693152 1.5981838 1.7127623 1.7225153 1.7448250 1.7474230 1.7768376 1.7944377 1.8225346 1.8741970 1.8961298 1.9142777 1.9607546 1.9834773 1.9978437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37349 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140861 -6.5140714 -6.5140627 -6.5119947 -6.5119940 -6.5116813 -6.5116795 -6.5045913 -6.5045832 -6.5045386 -6.5044931 -5.7619221 -5.7619198 -3.3037068 -3.3037033 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163463 -1.5160671 -1.5102814 -1.5101565 -1.5086810 -1.5081107 -1.5056101 -1.5051772 -1.5037646 -1.5036075 -1.5024740 -1.5020973 -1.5020662 -1.5020070 -1.5012576 -1.5010728 -1.4994352 -1.4991753 -1.4968142 -1.4965964 -0.2802518 -0.2071526 -0.0884497 -0.0826608 0.1827118 0.2030092 0.3447365 0.4613324 0.4831623 0.4985463 0.5016017 0.5045888 0.5054148 0.5101699 0.5281607 0.5311504 0.5561233 0.5695889 0.7559178 0.7774615 0.8181182 0.8604199 0.8995719 0.9188303 0.9828603 1.0089891 1.0090402 1.0591484 1.0893442 1.1497432 1.1530104 1.1978406 1.3080805 1.3722986 1.3971489 1.4252109 1.4282101 1.4686371 1.5238598 1.5450881 1.5699948 1.5986089 1.7124551 1.7222177 1.7444497 1.7481596 1.7759656 1.7950840 1.8232736 1.8742209 1.8963810 1.9153604 1.9612156 1.9833161 1.9976130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37450 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140860 -6.5140715 -6.5140627 -6.5119947 -6.5119940 -6.5116813 -6.5116795 -6.5045913 -6.5045832 -6.5045384 -6.5044932 -5.7619221 -5.7619198 -3.3037068 -3.3037034 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163453 -1.5160684 -1.5102811 -1.5101570 -1.5086786 -1.5081129 -1.5056086 -1.5051791 -1.5037649 -1.5036091 -1.5024719 -1.5020982 -1.5020660 -1.5020068 -1.5012574 -1.5010735 -1.4994343 -1.4991767 -1.4968125 -1.4965973 -0.2800227 -0.2074886 -0.0883980 -0.0826543 0.1826205 0.2027576 0.3454073 0.4612328 0.4833732 0.4985623 0.5016248 0.5045989 0.5053867 0.5101373 0.5280947 0.5310918 0.5561445 0.5695281 0.7562723 0.7774654 0.8184555 0.8602924 0.8992872 0.9183968 0.9829602 1.0087736 1.0089546 1.0593871 1.0886324 1.1492714 1.1531160 1.1975882 1.3082573 1.3719846 1.3971799 1.4249814 1.4283924 1.4684767 1.5244935 1.5459634 1.5706758 1.5990340 1.7121110 1.7219168 1.7440665 1.7489342 1.7750924 1.7957306 1.8240130 1.8742507 1.8966327 1.9164422 1.9616531 1.9831521 1.9973815 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37550 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140860 -6.5140715 -6.5140628 -6.5119947 -6.5119940 -6.5116813 -6.5116795 -6.5045913 -6.5045832 -6.5045383 -6.5044934 -5.7619221 -5.7619198 -3.3037067 -3.3037034 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163444 -1.5160698 -1.5102808 -1.5101574 -1.5086763 -1.5081151 -1.5056071 -1.5051809 -1.5037651 -1.5036106 -1.5024698 -1.5020991 -1.5020658 -1.5020066 -1.5012571 -1.5010742 -1.4994334 -1.4991782 -1.4968108 -1.4965982 -0.2797930 -0.2078243 -0.0883463 -0.0826480 0.1825304 0.2025073 0.3460779 0.4611308 0.4835829 0.4985783 0.5016477 0.5046081 0.5053587 0.5101048 0.5280289 0.5310325 0.5561657 0.5694662 0.7566274 0.7774731 0.8187935 0.8601648 0.8989997 0.9179632 0.9830604 1.0085633 1.0088687 1.0596268 1.0879225 1.1488004 1.1532225 1.1973366 1.3084347 1.3716708 1.3972109 1.4247531 1.4285745 1.4683164 1.5251281 1.5468390 1.5713583 1.5994591 1.7117334 1.7216124 1.7436754 1.7497434 1.7742182 1.7963773 1.8247527 1.8742862 1.8968847 1.9175231 1.9620660 1.9829854 1.9971493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37651 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140860 -6.5140716 -6.5140629 -6.5119947 -6.5119940 -6.5116813 -6.5116795 -6.5045914 -6.5045832 -6.5045382 -6.5044935 -5.7619221 -5.7619198 -3.3037067 -3.3037034 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163435 -1.5160712 -1.5102806 -1.5101579 -1.5086739 -1.5081173 -1.5056056 -1.5051828 -1.5037653 -1.5036122 -1.5024678 -1.5021000 -1.5020657 -1.5020063 -1.5012568 -1.5010749 -1.4994325 -1.4991796 -1.4968092 -1.4965991 -0.2795627 -0.2081599 -0.0882949 -0.0826418 0.1824416 0.2022583 0.3467484 0.4610263 0.4837915 0.4985944 0.5016706 0.5046163 0.5053310 0.5100722 0.5279633 0.5309724 0.5561872 0.5694032 0.7569828 0.7774846 0.8191322 0.8600371 0.8987093 0.9175294 0.9831611 1.0083584 1.0087826 1.0598675 1.0872145 1.1483303 1.1533299 1.1970856 1.3086129 1.3713570 1.3972420 1.4245257 1.4287564 1.4681563 1.5257635 1.5477151 1.5720422 1.5998842 1.7113255 1.7213047 1.7432765 1.7505841 1.7733429 1.7970243 1.8254929 1.8743273 1.8971373 1.9186029 1.9624536 1.9828160 1.9969164 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37751 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140860 -6.5140716 -6.5140629 -6.5119947 -6.5119940 -6.5116814 -6.5116795 -6.5045914 -6.5045832 -6.5045380 -6.5044937 -5.7619221 -5.7619198 -3.3037067 -3.3037034 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163425 -1.5160725 -1.5102803 -1.5101584 -1.5086715 -1.5081195 -1.5056040 -1.5051847 -1.5037656 -1.5036138 -1.5024657 -1.5021009 -1.5020655 -1.5020061 -1.5012565 -1.5010755 -1.4994316 -1.4991810 -1.4968075 -1.4966000 -0.2793319 -0.2084953 -0.0882435 -0.0826358 0.1823540 0.2020105 0.3474187 0.4609192 0.4839989 0.4986105 0.5016933 0.5046236 0.5053035 0.5100396 0.5278980 0.5309115 0.5562088 0.5693392 0.7573386 0.7774998 0.8194715 0.8599092 0.8984161 0.9170955 0.9832622 1.0081587 1.0086963 1.0601092 1.0865084 1.1478609 1.1534381 1.1968354 1.3087917 1.3710435 1.3972732 1.4242995 1.4289379 1.4679963 1.5263998 1.5485916 1.5727275 1.6003091 1.7108901 1.7209937 1.7428701 1.7514533 1.7724665 1.7976714 1.8262335 1.8743737 1.8973903 1.9196815 1.9628150 1.9826440 1.9966829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37851 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140860 -6.5140717 -6.5140630 -6.5119947 -6.5119940 -6.5116814 -6.5116795 -6.5045914 -6.5045832 -6.5045379 -6.5044939 -5.7619221 -5.7619198 -3.3037067 -3.3037034 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163416 -1.5160739 -1.5102800 -1.5101589 -1.5086692 -1.5081217 -1.5056025 -1.5051866 -1.5037658 -1.5036154 -1.5024637 -1.5021019 -1.5020653 -1.5020059 -1.5012562 -1.5010762 -1.4994307 -1.4991825 -1.4968059 -1.4966009 -0.2791006 -0.2088306 -0.0881923 -0.0826299 0.1822676 0.2017639 0.3480888 0.4608096 0.4842052 0.4986268 0.5017158 0.5046301 0.5052763 0.5100070 0.5278328 0.5308499 0.5562305 0.5692743 0.7576947 0.7775188 0.8198114 0.8597813 0.8981201 0.9166615 0.9833636 1.0079644 1.0086097 1.0603518 1.0858043 1.1473924 1.1535472 1.1965859 1.3089713 1.3707300 1.3973045 1.4240743 1.4291191 1.4678364 1.5270369 1.5494685 1.5734142 1.6007340 1.7104301 1.7206794 1.7424561 1.7523485 1.7715892 1.7983187 1.8269745 1.8744255 1.8976438 1.9207588 1.9631496 1.9824693 1.9964490 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.37952 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140859 -6.5140717 -6.5140631 -6.5119947 -6.5119940 -6.5116814 -6.5116795 -6.5045914 -6.5045832 -6.5045377 -6.5044940 -5.7619221 -5.7619198 -3.3037067 -3.3037035 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163407 -1.5160753 -1.5102797 -1.5101594 -1.5086668 -1.5081239 -1.5056010 -1.5051885 -1.5037660 -1.5036169 -1.5024616 -1.5021028 -1.5020651 -1.5020057 -1.5012560 -1.5010769 -1.4994299 -1.4991839 -1.4968042 -1.4966018 -0.2788686 -0.2091656 -0.0881412 -0.0826241 0.1821825 0.2015186 0.3487587 0.4606975 0.4844102 0.4986431 0.5017382 0.5046356 0.5052493 0.5099743 0.5277678 0.5307876 0.5562525 0.5692084 0.7580512 0.7775414 0.8201520 0.8596533 0.8978213 0.9162274 0.9834653 1.0077754 1.0085229 1.0605954 1.0851022 1.1469247 1.1536571 1.1963371 1.3091515 1.3704168 1.3973359 1.4238501 1.4293000 1.4676767 1.5276749 1.5503458 1.5741023 1.6011587 1.7099479 1.7203618 1.7420346 1.7532673 1.7707110 1.7989662 1.8277159 1.8744824 1.8978978 1.9218348 1.9634567 1.9822921 1.9962146 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.558 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38052 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140859 -6.5140718 -6.5140631 -6.5119947 -6.5119940 -6.5116814 -6.5116795 -6.5045914 -6.5045832 -6.5045376 -6.5044942 -5.7619221 -5.7619199 -3.3037066 -3.3037035 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163397 -1.5160766 -1.5102795 -1.5101599 -1.5086644 -1.5081261 -1.5055994 -1.5051904 -1.5037662 -1.5036185 -1.5024596 -1.5021037 -1.5020650 -1.5020054 -1.5012557 -1.5010776 -1.4994290 -1.4991853 -1.4968026 -1.4966027 -0.2786361 -0.2095004 -0.0880903 -0.0826185 0.1820987 0.2012745 0.3494285 0.4605828 0.4846142 0.4986594 0.5017605 0.5046402 0.5052225 0.5099417 0.5277031 0.5307246 0.5562746 0.5691416 0.7584080 0.7775677 0.8204932 0.8595253 0.8975197 0.9157932 0.9835674 1.0075916 1.0084359 1.0608400 1.0844021 1.1464578 1.1537679 1.1960890 1.3093325 1.3701037 1.3973674 1.4236270 1.4294806 1.4675171 1.5283138 1.5512235 1.5747918 1.6015831 1.7094457 1.7200410 1.7416058 1.7542073 1.7698319 1.7996138 1.8284577 1.8745442 1.8981522 1.9229093 1.9637358 1.9821124 1.9959800 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38153 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140859 -6.5140718 -6.5140632 -6.5119947 -6.5119939 -6.5116814 -6.5116795 -6.5045914 -6.5045832 -6.5045375 -6.5044943 -5.7619221 -5.7619199 -3.3037066 -3.3037035 -3.2772300 -3.2772286 -3.2565225 -3.2565217 -1.5163388 -1.5160780 -1.5102792 -1.5101604 -1.5086620 -1.5081283 -1.5055979 -1.5051922 -1.5037664 -1.5036200 -1.5024575 -1.5021047 -1.5020648 -1.5020052 -1.5012554 -1.5010782 -1.4994281 -1.4991867 -1.4968010 -1.4966036 -0.2784031 -0.2098351 -0.0880395 -0.0826130 0.1820161 0.2010317 0.3500980 0.4604654 0.4848169 0.4986758 0.5017825 0.5046440 0.5051961 0.5099090 0.5276386 0.5306609 0.5562968 0.5690739 0.7587650 0.7775975 0.8208351 0.8593973 0.8972154 0.9153588 0.9836698 1.0074133 1.0083486 1.0610855 1.0837040 1.1459917 1.1538794 1.1958416 1.3095141 1.3697908 1.3973990 1.4234050 1.4296609 1.4673575 1.5289535 1.5521016 1.5754827 1.6020074 1.7089256 1.7197169 1.7411698 1.7551666 1.7689520 1.8002616 1.8291998 1.8746109 1.8984072 1.9239822 1.9639865 1.9819301 1.9957451 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38253 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140859 -6.5140719 -6.5140633 -6.5119947 -6.5119939 -6.5116815 -6.5116795 -6.5045914 -6.5045832 -6.5045373 -6.5044945 -5.7619220 -5.7619199 -3.3037066 -3.3037035 -3.2772300 -3.2772286 -3.2565225 -3.2565218 -1.5163378 -1.5160793 -1.5102789 -1.5101609 -1.5086596 -1.5081305 -1.5055963 -1.5051941 -1.5037666 -1.5036216 -1.5024555 -1.5021056 -1.5020646 -1.5020050 -1.5012551 -1.5010789 -1.4994272 -1.4991881 -1.4967993 -1.4966045 -0.2781695 -0.2101695 -0.0879889 -0.0826076 0.1819348 0.2007902 0.3507673 0.4603453 0.4850185 0.4986923 0.5018044 0.5046470 0.5051698 0.5098763 0.5275744 0.5305965 0.5563193 0.5690053 0.7591223 0.7776308 0.8211776 0.8592693 0.8969085 0.9149245 0.9837726 1.0072402 1.0082611 1.0613320 1.0830081 1.1455265 1.1539917 1.1955950 1.3096965 1.3694780 1.3974307 1.4231841 1.4298408 1.4671982 1.5295940 1.5529801 1.5761749 1.6024313 1.7083894 1.7193896 1.7407267 1.7561434 1.7680713 1.8009095 1.8299424 1.8746823 1.8986626 1.9250534 1.9642084 1.9817454 1.9955100 1.9998986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38353 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140859 -6.5140719 -6.5140633 -6.5119947 -6.5119939 -6.5116815 -6.5116795 -6.5045914 -6.5045832 -6.5045372 -6.5044946 -5.7619220 -5.7619199 -3.3037066 -3.3037035 -3.2772300 -3.2772286 -3.2565225 -3.2565218 -1.5163369 -1.5160807 -1.5102786 -1.5101613 -1.5086572 -1.5081327 -1.5055948 -1.5051960 -1.5037668 -1.5036231 -1.5024534 -1.5021066 -1.5020644 -1.5020048 -1.5012548 -1.5010796 -1.4994263 -1.4991894 -1.4967977 -1.4966054 -0.2779353 -0.2105037 -0.0879384 -0.0826024 0.1818547 0.2005499 0.3514363 0.4602226 0.4852189 0.4987089 0.5018261 0.5046491 0.5051439 0.5098436 0.5275104 0.5305314 0.5563419 0.5689358 0.7594798 0.7776677 0.8215207 0.8591413 0.8965988 0.9144900 0.9838757 1.0070724 1.0081733 1.0615794 1.0823142 1.1450620 1.1541048 1.1953490 1.3098795 1.3691655 1.3974626 1.4229642 1.4300205 1.4670389 1.5302353 1.5538589 1.5768684 1.6028548 1.7078388 1.7190591 1.7402766 1.7571362 1.7671899 1.8015575 1.8306853 1.8747581 1.8989185 1.9261227 1.9644014 1.9815583 1.9952750 1.9995017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38454 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5140858 -6.5140720 -6.5140634 -6.5119947 -6.5119939 -6.5116815 -6.5116795 -6.5045914 -6.5045833 -6.5045371 -6.5044948 -5.7619220 -5.7619199 -3.3037066 -3.3037036 -3.2772300 -3.2772286 -3.2565225 -3.2565218 -1.5163359 -1.5160820 -1.5102784 -1.5101618 -1.5086549 -1.5081349 -1.5055932 -1.5051979 -1.5037669 -1.5036246 -1.5024514 -1.5021075 -1.5020642 -1.5020046 -1.5012545 -1.5010802 -1.4994255 -1.4991908 -1.4967961 -1.4966063 -0.2777006 -0.2108377 -0.0878881 -0.0825973 0.1817760 0.2003109 0.3521051 0.4600971 0.4854182 0.4987255 0.5018477 0.5046503 0.5051183 0.5098109 0.5274466 0.5304658 0.5563646 0.5688655 0.7598375 0.7777080 0.8218645 0.8590133 0.8962865 0.9140555 0.9839790 1.0069100 1.0080854 1.0618277 1.0816226 1.1445984 1.1542187 1.1951037 1.3100633 1.3688532 1.3974947 1.4227453 1.4301999 1.4668798 1.5308775 1.5547381 1.5775632 1.6032779 1.7072753 1.7187255 1.7398195 1.7581434 1.7663078 1.8022056 1.8314286 1.8748383 1.8991748 1.9271901 1.9645653 1.9813689 1.9950401 1.9990658 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38554 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140858 -6.5140720 -6.5140635 -6.5119947 -6.5119939 -6.5116815 -6.5116794 -6.5045914 -6.5045833 -6.5045369 -6.5044950 -5.7619220 -5.7619199 -3.3037066 -3.3037036 -3.2772300 -3.2772286 -3.2565225 -3.2565218 -1.5163350 -1.5160834 -1.5102781 -1.5101623 -1.5086525 -1.5081372 -1.5055916 -1.5051998 -1.5037671 -1.5036261 -1.5024494 -1.5021085 -1.5020641 -1.5020044 -1.5012541 -1.5010809 -1.4994246 -1.4991922 -1.4967945 -1.4966072 -0.2774654 -0.2111716 -0.0878379 -0.0825924 0.1816984 0.2000731 0.3527736 0.4599689 0.4856163 0.4987422 0.5018690 0.5046507 0.5050930 0.5097782 0.5273831 0.5303994 0.5563876 0.5687945 0.7601953 0.7777517 0.8222089 0.8588854 0.8959716 0.9136210 0.9840827 1.0067529 1.0079971 1.0620769 1.0809331 1.1441357 1.1543333 1.1948591 1.3102477 1.3685411 1.3975269 1.4225275 1.4303789 1.4667207 1.5315205 1.5556177 1.5782594 1.6037006 1.7067002 1.7183887 1.7393557 1.7591637 1.7654250 1.8028538 1.8321723 1.8749227 1.8994316 1.9282553 1.9647001 1.9811771 1.9948054 1.9985963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38655 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140858 -6.5140721 -6.5140635 -6.5119947 -6.5119939 -6.5116815 -6.5116794 -6.5045914 -6.5045833 -6.5045368 -6.5044951 -5.7619220 -5.7619199 -3.3037065 -3.3037036 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163340 -1.5160847 -1.5102778 -1.5101628 -1.5086501 -1.5081394 -1.5055901 -1.5052017 -1.5037673 -1.5036276 -1.5024473 -1.5021094 -1.5020639 -1.5020042 -1.5012538 -1.5010816 -1.4994237 -1.4991935 -1.4967929 -1.4966081 -0.2772295 -0.2115051 -0.0877879 -0.0825877 0.1816222 0.1998366 0.3534418 0.4598379 0.4858132 0.4987590 0.5018900 0.5046504 0.5050680 0.5097454 0.5273199 0.5303325 0.5564107 0.5687226 0.7605532 0.7777987 0.8225540 0.8587576 0.8956541 0.9131864 0.9841867 1.0066011 1.0079087 1.0623270 1.0802459 1.1436737 1.1544486 1.1946152 1.3104329 1.3682293 1.3975593 1.4223108 1.4305576 1.4665618 1.5321643 1.5564976 1.5789568 1.6041228 1.7061147 1.7180488 1.7388851 1.7601960 1.7645417 1.8035020 1.8329163 1.8750112 1.8996888 1.9293183 1.9648060 1.9809830 1.9945711 1.9980983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38755 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140858 -6.5140721 -6.5140636 -6.5119947 -6.5119939 -6.5116816 -6.5116794 -6.5045914 -6.5045833 -6.5045366 -6.5044953 -5.7619220 -5.7619199 -3.3037065 -3.3037036 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163330 -1.5160861 -1.5102775 -1.5101633 -1.5086477 -1.5081416 -1.5055885 -1.5052036 -1.5037674 -1.5036291 -1.5024453 -1.5021104 -1.5020637 -1.5020040 -1.5012535 -1.5010822 -1.4994229 -1.4991949 -1.4967913 -1.4966090 -0.2769932 -0.2118385 -0.0877380 -0.0825831 0.1815472 0.1996014 0.3541098 0.4597041 0.4860090 0.4987758 0.5019109 0.5046492 0.5050433 0.5097127 0.5272569 0.5302650 0.5564340 0.5686501 0.7609113 0.7778491 0.8228996 0.8586300 0.8953340 0.9127517 0.9842910 1.0064546 1.0078200 1.0625780 1.0795610 1.1432126 1.1545646 1.1943720 1.3106187 1.3679176 1.3975919 1.4220951 1.4307361 1.4664030 1.5328089 1.5573779 1.5796555 1.6045444 1.7055201 1.7177058 1.7384080 1.7612393 1.7636577 1.8041503 1.8336607 1.8751035 1.8999464 1.9303789 1.9648831 1.9807867 1.9943373 1.9975765 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38855 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5140858 -6.5140722 -6.5140637 -6.5119947 -6.5119939 -6.5116816 -6.5116794 -6.5045914 -6.5045833 -6.5045365 -6.5044954 -5.7619220 -5.7619199 -3.3037065 -3.3037036 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163321 -1.5160874 -1.5102772 -1.5101638 -1.5086453 -1.5081438 -1.5055869 -1.5052055 -1.5037676 -1.5036306 -1.5024433 -1.5021113 -1.5020635 -1.5020038 -1.5012532 -1.5010829 -1.4994220 -1.4991962 -1.4967897 -1.4966099 -0.2767562 -0.2121717 -0.0876883 -0.0825786 0.1814736 0.1993675 0.3547774 0.4595674 0.4862036 0.4987927 0.5019315 0.5046472 0.5050190 0.5096799 0.5271942 0.5301969 0.5564574 0.5685768 0.7612694 0.7779027 0.8232460 0.8585025 0.8950114 0.9123171 0.9843955 1.0063134 1.0077311 1.0628299 1.0788783 1.1427523 1.1546814 1.1941295 1.3108052 1.3676062 1.3976247 1.4218805 1.4309142 1.4662444 1.5334543 1.5582585 1.5803555 1.6049654 1.7049171 1.7173598 1.7379244 1.7622924 1.7627733 1.8047987 1.8344055 1.8751996 1.9002043 1.9314369 1.9649318 1.9805882 1.9941041 1.9970352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.38956 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140858 -6.5140722 -6.5140637 -6.5119947 -6.5119939 -6.5116816 -6.5116794 -6.5045914 -6.5045833 -6.5045364 -6.5044956 -5.7619220 -5.7619199 -3.3037065 -3.3037037 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163311 -1.5160888 -1.5102769 -1.5101642 -1.5086429 -1.5081461 -1.5055853 -1.5052074 -1.5037677 -1.5036321 -1.5024412 -1.5021123 -1.5020633 -1.5020036 -1.5012528 -1.5010835 -1.4994211 -1.4991975 -1.4967882 -1.4966108 -0.2765187 -0.2125046 -0.0876387 -0.0825744 0.1814012 0.1991348 0.3554447 0.4594279 0.4863970 0.4988096 0.5019518 0.5046444 0.5049950 0.5096471 0.5271318 0.5301283 0.5564810 0.5685028 0.7616275 0.7779595 0.8235929 0.8583752 0.8946864 0.9118824 0.9845003 1.0061776 1.0076420 1.0630826 1.0781981 1.1422929 1.1547988 1.1938876 1.3109925 1.3672951 1.3976577 1.4216670 1.4310919 1.4660858 1.5341005 1.5591394 1.5810567 1.6053856 1.7043069 1.7170106 1.7374344 1.7618883 1.7633548 1.8054471 1.8351506 1.8752991 1.9004626 1.9324922 1.9649525 1.9803875 1.9938718 1.9964779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39056 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140857 -6.5140723 -6.5140638 -6.5119947 -6.5119939 -6.5116816 -6.5116794 -6.5045914 -6.5045833 -6.5045362 -6.5044957 -5.7619220 -5.7619199 -3.3037065 -3.3037037 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163301 -1.5160901 -1.5102766 -1.5101647 -1.5086404 -1.5081483 -1.5055838 -1.5052093 -1.5037678 -1.5036335 -1.5024392 -1.5021133 -1.5020632 -1.5020034 -1.5012525 -1.5010842 -1.4994203 -1.4991988 -1.4967866 -1.4966117 -0.2762807 -0.2128373 -0.0875893 -0.0825703 0.1813301 0.1989034 0.3561117 0.4592855 0.4865892 0.4988266 0.5019719 0.5046408 0.5049714 0.5096144 0.5270697 0.5300591 0.5565048 0.5684281 0.7619857 0.7780195 0.8239405 0.8582481 0.8943588 0.9114478 0.9846054 1.0060470 1.0075526 1.0633361 1.0775203 1.1418343 1.1549169 1.1936465 1.3111804 1.3669842 1.3976910 1.4214545 1.4312694 1.4659274 1.5347474 1.5600207 1.5817591 1.6058052 1.7036901 1.7166585 1.7369382 1.7610029 1.7644254 1.8060955 1.8358961 1.8754021 1.9007213 1.9335445 1.9649457 1.9801848 1.9936405 1.9959077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39157 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141014 -6.5140857 -6.5140723 -6.5140639 -6.5119947 -6.5119938 -6.5116817 -6.5116794 -6.5045914 -6.5045833 -6.5045361 -6.5044959 -5.7619220 -5.7619199 -3.3037064 -3.3037037 -3.2772301 -3.2772286 -3.2565225 -3.2565218 -1.5163292 -1.5160915 -1.5102764 -1.5101652 -1.5086380 -1.5081505 -1.5055822 -1.5052112 -1.5037680 -1.5036350 -1.5024372 -1.5021142 -1.5020630 -1.5020032 -1.5012522 -1.5010848 -1.4994194 -1.4992002 -1.4967850 -1.4966126 -0.2760421 -0.2131698 -0.0875401 -0.0825663 0.1812602 0.1986733 0.3567783 0.4591401 0.4867803 0.4988437 0.5019917 0.5046365 0.5049482 0.5095816 0.5270079 0.5299894 0.5565288 0.5683529 0.7623438 0.7780826 0.8242886 0.8581212 0.8940289 0.9110131 0.9847107 1.0059217 1.0074630 1.0635904 1.0768449 1.1413765 1.1550357 1.1934060 1.3113690 1.3666736 1.3977245 1.4212430 1.4314466 1.4657691 1.5353952 1.5609024 1.5824628 1.6062239 1.7030676 1.7163033 1.7364358 1.7601171 1.7655037 1.8067439 1.8366419 1.8755083 1.9009802 1.9345937 1.9649119 1.9799800 1.9934103 1.9953270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39257 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140857 -6.5140723 -6.5140639 -6.5119947 -6.5119938 -6.5116817 -6.5116794 -6.5045914 -6.5045833 -6.5045359 -6.5044961 -5.7619220 -5.7619200 -3.3037064 -3.3037037 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163282 -1.5160928 -1.5102761 -1.5101657 -1.5086356 -1.5081528 -1.5055806 -1.5052131 -1.5037681 -1.5036365 -1.5024351 -1.5021152 -1.5020628 -1.5020030 -1.5012518 -1.5010855 -1.4994185 -1.4992015 -1.4967834 -1.4966135 -0.2758030 -0.2135021 -0.0874910 -0.0825625 0.1811917 0.1984445 0.3574446 0.4589918 0.4869702 0.4988609 0.5020111 0.5046315 0.5049254 0.5095487 0.5269464 0.5299192 0.5565530 0.5682770 0.7627018 0.7781488 0.8246375 0.8579946 0.8936966 0.9105785 0.9848163 1.0058017 1.0073732 1.0638454 1.0761722 1.1409196 1.1551552 1.1931662 1.3115583 1.3663633 1.3977582 1.4210327 1.4316234 1.4656109 1.5360437 1.5617843 1.5831676 1.6066417 1.7024400 1.7159452 1.7359273 1.7592309 1.7665891 1.8073923 1.8373881 1.8756176 1.9012393 1.9356396 1.9648519 1.9797731 1.9931816 1.9947379 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39357 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141012 -6.5140857 -6.5140724 -6.5140640 -6.5119947 -6.5119938 -6.5116817 -6.5116794 -6.5045914 -6.5045833 -6.5045358 -6.5044962 -5.7619219 -5.7619200 -3.3037064 -3.3037037 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163272 -1.5160942 -1.5102758 -1.5101661 -1.5086332 -1.5081550 -1.5055790 -1.5052150 -1.5037682 -1.5036379 -1.5024331 -1.5021162 -1.5020626 -1.5020028 -1.5012515 -1.5010861 -1.4994177 -1.4992028 -1.4967819 -1.4966144 -0.2755633 -0.2138341 -0.0874421 -0.0825589 0.1811245 0.1982170 0.3581105 0.4588405 0.4871590 0.4988781 0.5020303 0.5046256 0.5049030 0.5095159 0.5268852 0.5298485 0.5565773 0.5682005 0.7630597 0.7782180 0.8249869 0.8578683 0.8933619 0.9101438 0.9849221 1.0056870 1.0072831 1.0641010 1.0755021 1.1404635 1.1552753 1.1929271 1.3117483 1.3660532 1.3977922 1.4208233 1.4317999 1.4654528 1.5366930 1.5626666 1.5838737 1.6070585 1.7018079 1.7155841 1.7354129 1.7583443 1.7676809 1.8080407 1.8381347 1.8757297 1.9014987 1.9366819 1.9647663 1.9795644 1.9929544 1.9941423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39458 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140857 -6.5140724 -6.5140641 -6.5119947 -6.5119938 -6.5116817 -6.5116794 -6.5045914 -6.5045833 -6.5045357 -6.5044964 -5.7619219 -5.7619200 -3.3037064 -3.3037038 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163262 -1.5160955 -1.5102755 -1.5101666 -1.5086308 -1.5081572 -1.5055774 -1.5052169 -1.5037683 -1.5036393 -1.5024311 -1.5021172 -1.5020624 -1.5020026 -1.5012511 -1.5010868 -1.4994168 -1.4992041 -1.4967803 -1.4966153 -0.2753231 -0.2141658 -0.0873934 -0.0825555 0.1810585 0.1979907 0.3587759 0.4586861 0.4873465 0.4988954 0.5020491 0.5046191 0.5048810 0.5094831 0.5268243 0.5297773 0.5566018 0.5681235 0.7634174 0.7782901 0.8253369 0.8577423 0.8930250 0.9097092 0.9850282 1.0055775 1.0071928 1.0643571 1.0748348 1.1400082 1.1553961 1.1926887 1.3119390 1.3657435 1.3978265 1.4206151 1.4319761 1.4652948 1.5373430 1.5635491 1.5845809 1.6074743 1.7011720 1.7152200 1.7348927 1.7574575 1.7687786 1.8086890 1.8388816 1.8758446 1.9017582 1.9377204 1.9646559 1.9793537 1.9927291 1.9935415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39558 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140857 -6.5140725 -6.5140641 -6.5119948 -6.5119938 -6.5116817 -6.5116794 -6.5045914 -6.5045833 -6.5045355 -6.5044965 -5.7619219 -5.7619200 -3.3037064 -3.3037038 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163252 -1.5160969 -1.5102752 -1.5101671 -1.5086283 -1.5081595 -1.5055758 -1.5052188 -1.5037684 -1.5036408 -1.5024291 -1.5021182 -1.5020622 -1.5020024 -1.5012507 -1.5010874 -1.4994160 -1.4992053 -1.4967788 -1.4966162 -0.2750823 -0.2144974 -0.0873448 -0.0825523 0.1809939 0.1977657 0.3594410 0.4585288 0.4875329 0.4989127 0.5020676 0.5046118 0.5048595 0.5094502 0.5267638 0.5297057 0.5566265 0.5680460 0.7637750 0.7783651 0.8256876 0.8576167 0.8926857 0.9092747 0.9851345 1.0054733 1.0071023 1.0646136 1.0741704 1.1395538 1.1555175 1.1924509 1.3121304 1.3654340 1.3978610 1.4204079 1.4321520 1.4651370 1.5379938 1.5644320 1.5852893 1.6078890 1.7005328 1.7148530 1.7343667 1.7565704 1.7698818 1.8093373 1.8396288 1.8759620 1.9020179 1.9387548 1.9645214 1.9791411 1.9925059 1.9929367 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39659 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5140857 -6.5140725 -6.5140642 -6.5119948 -6.5119938 -6.5116818 -6.5116794 -6.5045914 -6.5045833 -6.5045354 -6.5044967 -5.7619219 -5.7619200 -3.3037064 -3.3037038 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163242 -1.5160982 -1.5102749 -1.5101676 -1.5086259 -1.5081617 -1.5055742 -1.5052207 -1.5037685 -1.5036422 -1.5024271 -1.5021192 -1.5020621 -1.5020022 -1.5012504 -1.5010881 -1.4994151 -1.4992066 -1.4967773 -1.4966171 -0.2748409 -0.2148286 -0.0872964 -0.0825492 0.1809305 0.1975421 0.3601057 0.4583683 0.4877181 0.4989302 0.5020857 0.5046038 0.5048385 0.5094174 0.5267035 0.5296337 0.5566513 0.5679679 0.7641323 0.7784430 0.8260389 0.8574915 0.8923443 0.9088401 0.9852410 1.0053744 1.0070116 1.0648704 1.0735091 1.1391002 1.1556396 1.1922138 1.3123224 1.3651248 1.3978959 1.4202017 1.4323276 1.4649792 1.5386453 1.5653152 1.5859988 1.6083025 1.6998908 1.7144831 1.7338350 1.7556831 1.7709900 1.8099855 1.8403764 1.8760818 1.9022776 1.9397848 1.9643636 1.9789267 1.9922850 1.9923290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39759 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5140857 -6.5140725 -6.5140643 -6.5119948 -6.5119938 -6.5116818 -6.5116794 -6.5045914 -6.5045833 -6.5045352 -6.5044969 -5.7619219 -5.7619200 -3.3037063 -3.3037038 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163232 -1.5160995 -1.5102746 -1.5101680 -1.5086235 -1.5081639 -1.5055726 -1.5052226 -1.5037686 -1.5036436 -1.5024251 -1.5021201 -1.5020619 -1.5020020 -1.5012500 -1.5010887 -1.4994143 -1.4992079 -1.4967757 -1.4966180 -0.2745990 -0.2151597 -0.0872482 -0.0825463 0.1808685 0.1973197 0.3607699 0.4582047 0.4879022 0.4989477 0.5021034 0.5045951 0.5048179 0.5093845 0.5266436 0.5295613 0.5566764 0.5678894 0.7644894 0.7785237 0.8263908 0.8573667 0.8920007 0.9084057 0.9853478 1.0052807 1.0069206 1.0651271 1.0728513 1.1386475 1.1557623 1.1919774 1.3125152 1.3648160 1.3979310 1.4199966 1.4325028 1.4648216 1.5392976 1.5661987 1.5867095 1.6087147 1.6992464 1.7141104 1.7332979 1.7547956 1.7721029 1.8106336 1.8411243 1.8762038 1.9025373 1.9408102 1.9641835 1.9787106 1.9917193 1.9920668 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39859 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5140856 -6.5140726 -6.5140643 -6.5119948 -6.5119938 -6.5116818 -6.5116793 -6.5045914 -6.5045833 -6.5045351 -6.5044970 -5.7619219 -5.7619200 -3.3037063 -3.3037038 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163222 -1.5161009 -1.5102743 -1.5101685 -1.5086211 -1.5081662 -1.5055710 -1.5052245 -1.5037687 -1.5036450 -1.5024230 -1.5021211 -1.5020617 -1.5020018 -1.5012496 -1.5010893 -1.4994134 -1.4992091 -1.4967742 -1.4966189 -0.2743566 -0.2154905 -0.0872002 -0.0825436 0.1808078 0.1970986 0.3614337 0.4580380 0.4880850 0.4989652 0.5021208 0.5045857 0.5047978 0.5093517 0.5265841 0.5294885 0.5567016 0.5678105 0.7648461 0.7786071 0.8267433 0.8572424 0.8916549 0.9079712 0.9854547 1.0051922 1.0068294 1.0653833 1.0721973 1.1381956 1.1558856 1.1917416 1.3127086 1.3645074 1.3979664 1.4197926 1.4326777 1.4646641 1.5399506 1.5670824 1.5874212 1.6091255 1.6986001 1.7137347 1.7327553 1.7539079 1.7732200 1.8112816 1.8418726 1.8763279 1.9027969 1.9418306 1.9639818 1.9784927 1.9911082 1.9918516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.39960 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5140856 -6.5140726 -6.5140644 -6.5119948 -6.5119938 -6.5116818 -6.5116793 -6.5045914 -6.5045833 -6.5045349 -6.5044972 -5.7619219 -5.7619200 -3.3037063 -3.3037039 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163213 -1.5161022 -1.5102740 -1.5101690 -1.5086186 -1.5081684 -1.5055694 -1.5052264 -1.5037687 -1.5036464 -1.5024210 -1.5021221 -1.5020615 -1.5020017 -1.5012493 -1.5010900 -1.4994126 -1.4992104 -1.4967727 -1.4966198 -0.2741136 -0.2158210 -0.0871523 -0.0825411 0.1807484 0.1968788 0.3620970 0.4578682 0.4882667 0.4989828 0.5021377 0.5045756 0.5047783 0.5093188 0.5265249 0.5294154 0.5567270 0.5677311 0.7652026 0.7786932 0.8270965 0.8571185 0.8913071 0.9075369 0.9855619 1.0051089 1.0067380 1.0656383 1.0715480 1.1377446 1.1560095 1.1915065 1.3129027 1.3641992 1.3980022 1.4195896 1.4328524 1.4645066 1.5406043 1.5679665 1.5881341 1.6095349 1.6979522 1.7133562 1.7322074 1.7530201 1.7743412 1.8119294 1.8426212 1.8764538 1.9030565 1.9428456 1.9637594 1.9782732 1.9904964 1.9916397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40060 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5140856 -6.5140727 -6.5140645 -6.5119948 -6.5119937 -6.5116818 -6.5116793 -6.5045914 -6.5045833 -6.5045348 -6.5044973 -5.7619219 -5.7619200 -3.3037063 -3.3037039 -3.2772301 -3.2772286 -3.2565224 -3.2565218 -1.5163202 -1.5161036 -1.5102737 -1.5101694 -1.5086162 -1.5081707 -1.5055678 -1.5052283 -1.5037688 -1.5036478 -1.5024190 -1.5021231 -1.5020613 -1.5020015 -1.5012489 -1.5010906 -1.4994117 -1.4992116 -1.4967711 -1.4966207 -0.2738701 -0.2161513 -0.0871046 -0.0825387 0.1806903 0.1966603 0.3627598 0.4576951 0.4884473 0.4990005 0.5021541 0.5045648 0.5047593 0.5092859 0.5264660 0.5293419 0.5567526 0.5676513 0.7655586 0.7787820 0.8274502 0.8569952 0.8909572 0.9071026 0.9856692 1.0050309 1.0066463 1.0658909 1.0709044 1.1372944 1.1561341 1.1912721 1.3130975 1.3638912 1.3980383 1.4193877 1.4330267 1.4643493 1.5412587 1.5688508 1.5888481 1.6099427 1.6973033 1.7129748 1.7316542 1.7521323 1.7754659 1.8125772 1.8433701 1.8765815 1.9033159 1.9438548 1.9635171 1.9780520 1.9898844 1.9914316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40161 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5140856 -6.5140727 -6.5140645 -6.5119948 -6.5119937 -6.5116819 -6.5116793 -6.5045914 -6.5045833 -6.5045346 -6.5044975 -5.7619219 -5.7619200 -3.3037063 -3.3037039 -3.2772301 -3.2772285 -3.2565224 -3.2565218 -1.5163192 -1.5161049 -1.5102734 -1.5101699 -1.5086137 -1.5081729 -1.5055662 -1.5052302 -1.5037688 -1.5036492 -1.5024170 -1.5021241 -1.5020611 -1.5020013 -1.5012485 -1.5010912 -1.4994109 -1.4992129 -1.4967696 -1.4966216 -0.2736260 -0.2164813 -0.0870571 -0.0825366 0.1806335 0.1964431 0.3634222 0.4575189 0.4886266 0.4990183 0.5021701 0.5045534 0.5047409 0.5092530 0.5264075 0.5292681 0.5567784 0.5675712 0.7659142 0.7788733 0.8278046 0.8568725 0.8906053 0.9066683 0.9857768 1.0049580 1.0065545 1.0661390 1.0702688 1.1368450 1.1562592 1.1910383 1.3132930 1.3635837 1.3980747 1.4191868 1.4332007 1.4641921 1.5419138 1.5697354 1.5895632 1.6103488 1.6966535 1.7125907 1.7310959 1.7512444 1.7765941 1.8132247 1.8441194 1.8767106 1.9035751 1.9448579 1.9632558 1.9778293 1.9892728 1.9912276 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40261 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5140856 -6.5140727 -6.5140646 -6.5119948 -6.5119937 -6.5116819 -6.5116793 -6.5045914 -6.5045833 -6.5045345 -6.5044976 -5.7619219 -5.7619200 -3.3037062 -3.3037039 -3.2772301 -3.2772285 -3.2565224 -3.2565218 -1.5163182 -1.5161062 -1.5102731 -1.5101704 -1.5086113 -1.5081752 -1.5055646 -1.5052321 -1.5037689 -1.5036505 -1.5024150 -1.5021252 -1.5020609 -1.5020011 -1.5012481 -1.5010919 -1.4994100 -1.4992141 -1.4967681 -1.4966225 -0.2733814 -0.2168110 -0.0870097 -0.0825346 0.1805781 0.1962272 0.3640840 0.4573394 0.4888048 0.4990361 0.5021856 0.5045412 0.5047230 0.5092201 0.5263494 0.5291940 0.5568043 0.5674907 0.7662694 0.7789671 0.8281595 0.8567503 0.8902515 0.9062342 0.9858845 1.0048903 1.0064624 1.0663781 1.0696457 1.1363965 1.1563850 1.1908052 1.3134892 1.3632764 1.3981114 1.4189870 1.4333743 1.4640350 1.5425696 1.5706203 1.5902793 1.6107532 1.6960033 1.7122037 1.7305326 1.7503565 1.7777254 1.8138721 1.8448690 1.8768411 1.9038339 1.9458544 1.9629763 1.9776050 1.9886619 1.9910281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40361 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141003 -6.5140856 -6.5140728 -6.5140646 -6.5119948 -6.5119937 -6.5116819 -6.5116793 -6.5045914 -6.5045833 -6.5045344 -6.5044978 -5.7619219 -5.7619200 -3.3037062 -3.3037039 -3.2772302 -3.2772285 -3.2565224 -3.2565218 -1.5163172 -1.5161076 -1.5102728 -1.5101708 -1.5086088 -1.5081774 -1.5055629 -1.5052341 -1.5037689 -1.5036519 -1.5024130 -1.5021262 -1.5020607 -1.5020010 -1.5012477 -1.5010925 -1.4994092 -1.4992153 -1.4967666 -1.4966234 -0.2731363 -0.2171405 -0.0869626 -0.0825329 0.1805239 0.1960127 0.3647453 0.4571566 0.4889818 0.4990540 0.5022006 0.5045285 0.5047058 0.5091872 0.5262917 0.5291196 0.5568305 0.5674099 0.7666240 0.7790634 0.8285151 0.8566288 0.8898958 0.9058001 0.9859924 1.0048278 1.0063701 1.0665976 1.0690456 1.1359489 1.1565113 1.1905728 1.3136861 1.3629695 1.3981486 1.4187882 1.4335477 1.4638780 1.5432261 1.5715054 1.5909965 1.6111557 1.6953530 1.7118139 1.7299643 1.7494686 1.7788596 1.8145193 1.8456189 1.8769728 1.9040924 1.9468436 1.9626794 1.9773792 1.9880521 1.9908338 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40462 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141002 -6.5140856 -6.5140728 -6.5140647 -6.5119948 -6.5119937 -6.5116819 -6.5116793 -6.5045914 -6.5045833 -6.5045342 -6.5044980 -5.7619218 -5.7619201 -3.3037062 -3.3037040 -3.2772302 -3.2772285 -3.2565224 -3.2565218 -1.5163162 -1.5161089 -1.5102724 -1.5101713 -1.5086064 -1.5081797 -1.5055613 -1.5052360 -1.5037690 -1.5036533 -1.5024110 -1.5021272 -1.5020606 -1.5020008 -1.5012473 -1.5010931 -1.4994084 -1.4992166 -1.4967651 -1.4966243 -0.2728905 -0.2174698 -0.0869156 -0.0825313 0.1804711 0.1957994 0.3654061 0.4569706 0.4891576 0.4990719 0.5022151 0.5045150 0.5046892 0.5091543 0.5262344 0.5290450 0.5568568 0.5673287 0.7669781 0.7791621 0.8288713 0.8565080 0.8895382 0.9053662 0.9861005 1.0047704 1.0062775 1.0667680 1.0684981 1.1355021 1.1566382 1.1903410 1.3138836 1.3626629 1.3981861 1.4185905 1.4337208 1.4637212 1.5438833 1.5723908 1.5917147 1.6115562 1.6947029 1.7114213 1.7293912 1.7485808 1.7799964 1.8151663 1.8463691 1.8771055 1.9043504 1.9478252 1.9623659 1.9771520 1.9874437 1.9906452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40562 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140856 -6.5140728 -6.5140648 -6.5119948 -6.5119937 -6.5116819 -6.5116793 -6.5045914 -6.5045833 -6.5045341 -6.5044981 -5.7619218 -5.7619201 -3.3037062 -3.3037040 -3.2772302 -3.2772285 -3.2565224 -3.2565218 -1.5163152 -1.5161102 -1.5102721 -1.5101718 -1.5086039 -1.5081819 -1.5055597 -1.5052379 -1.5037690 -1.5036546 -1.5024090 -1.5021282 -1.5020604 -1.5020006 -1.5012469 -1.5010937 -1.4994075 -1.4992178 -1.4967636 -1.4966252 -0.2726443 -0.2177987 -0.0868688 -0.0825300 0.1804196 0.1955874 0.3660663 0.4567812 0.4893323 0.4990899 0.5022290 0.5045010 0.5046732 0.5091214 0.5261774 0.5289702 0.5568834 0.5672474 0.7673315 0.7792631 0.8292280 0.8563879 0.8891788 0.9049323 0.9862088 1.0047181 1.0061848 1.0667999 1.0680927 1.1350562 1.1567657 1.1901099 1.3140819 1.3623567 1.3982239 1.4183939 1.4338935 1.4635644 1.5445411 1.5732764 1.5924339 1.6119546 1.6940534 1.7110260 1.7288133 1.7476931 1.7811357 1.8158130 1.8471197 1.8772391 1.9046078 1.9487985 1.9620366 1.9769235 1.9868371 1.9904628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40663 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141000 -6.5140856 -6.5140728 -6.5140648 -6.5119948 -6.5119937 -6.5116820 -6.5116793 -6.5045914 -6.5045833 -6.5045339 -6.5044983 -5.7619218 -5.7619201 -3.3037062 -3.3037040 -3.2772302 -3.2772285 -3.2565224 -3.2565218 -1.5163142 -1.5161116 -1.5102718 -1.5101722 -1.5086015 -1.5081842 -1.5055581 -1.5052398 -1.5037690 -1.5036560 -1.5024070 -1.5021292 -1.5020602 -1.5020005 -1.5012465 -1.5010943 -1.4994067 -1.4992190 -1.4967622 -1.4966261 -0.2723975 -0.2181274 -0.0868223 -0.0825288 0.1803695 0.1953768 0.3667259 0.4565885 0.4895058 0.4991080 0.5022423 0.5044863 0.5046579 0.5090885 0.5261209 0.5288951 0.5569101 0.5671657 0.7676844 0.7793665 0.8295854 0.8562686 0.8888176 0.9044986 0.9863172 1.0046710 1.0060918 1.0665508 1.0679716 1.1346111 1.1568938 1.1898794 1.3142808 1.3620509 1.3982622 1.4181983 1.4340660 1.4634077 1.5451996 1.5741623 1.5931542 1.6123508 1.6934046 1.7106279 1.7282308 1.7468056 1.7822773 1.8164595 1.8478706 1.8773733 1.9048646 1.9497628 1.9616922 1.9766936 1.9862324 1.9902872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40763 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140856 -6.5140729 -6.5140649 -6.5119948 -6.5119937 -6.5116820 -6.5116793 -6.5045914 -6.5045833 -6.5045338 -6.5044984 -5.7619218 -5.7619201 -3.3037061 -3.3037040 -3.2772302 -3.2772285 -3.2565224 -3.2565219 -1.5163132 -1.5161129 -1.5102715 -1.5101727 -1.5085990 -1.5081864 -1.5055564 -1.5052417 -1.5037690 -1.5036573 -1.5024050 -1.5021303 -1.5020600 -1.5020003 -1.5012461 -1.5010950 -1.4994058 -1.4992202 -1.4967607 -1.4966270 -0.2721502 -0.2184558 -0.0867759 -0.0825279 0.1803207 0.1951674 0.3673850 0.4563925 0.4896781 0.4991262 0.5022551 0.5044710 0.5046433 0.5090555 0.5260647 0.5288198 0.5569370 0.5670839 0.7680365 0.7794720 0.8299434 0.8561500 0.8884548 0.9040649 0.9864258 1.0046290 1.0059986 1.0660746 1.0680813 1.1341668 1.1570224 1.1896495 1.3144804 1.3617454 1.3983008 1.4180037 1.4342381 1.4632511 1.5458588 1.5750484 1.5938754 1.6127446 1.6927570 1.7102271 1.7276437 1.7459183 1.7834209 1.8171057 1.8486219 1.8775079 1.9051207 1.9507174 1.9613335 1.9764624 1.9856301 1.9901193 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40863 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140999 -6.5140856 -6.5140729 -6.5140650 -6.5119948 -6.5119936 -6.5116820 -6.5116792 -6.5045914 -6.5045833 -6.5045336 -6.5044986 -5.7619218 -5.7619201 -3.3037061 -3.3037040 -3.2772302 -3.2772285 -3.2565224 -3.2565219 -1.5163121 -1.5161142 -1.5102712 -1.5101731 -1.5085965 -1.5081887 -1.5055548 -1.5052436 -1.5037690 -1.5036586 -1.5024031 -1.5021313 -1.5020598 -1.5020002 -1.5012457 -1.5010956 -1.4994050 -1.4992213 -1.4967592 -1.4966279 -0.2719023 -0.2187839 -0.0867296 -0.0825271 0.1802732 0.1949594 0.3680434 0.4561930 0.4898492 0.4991444 0.5022672 0.5044550 0.5046294 0.5090226 0.5260090 0.5287444 0.5569641 0.5670018 0.7683879 0.7795797 0.8303020 0.8560324 0.8880903 0.9036314 0.9865346 1.0045920 1.0059052 1.0655102 1.0682827 1.1337235 1.1571517 1.1894203 1.3146806 1.3614403 1.3983399 1.4178102 1.4344099 1.4630946 1.5465186 1.5759347 1.5945977 1.6131358 1.6921107 1.7098235 1.7270522 1.7450311 1.7845665 1.8177516 1.8493734 1.8776429 1.9053759 1.9516615 1.9609611 1.9762300 1.9850302 1.9899598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40964 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140856 -6.5140729 -6.5140650 -6.5119948 -6.5119936 -6.5116820 -6.5116792 -6.5045914 -6.5045833 -6.5045335 -6.5044988 -5.7619218 -5.7619201 -3.3037061 -3.3037040 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163111 -1.5161155 -1.5102709 -1.5101736 -1.5085941 -1.5081909 -1.5055532 -1.5052455 -1.5037690 -1.5036599 -1.5024011 -1.5021323 -1.5020596 -1.5020000 -1.5012452 -1.5010962 -1.4994042 -1.4992225 -1.4967577 -1.4966288 -0.2716539 -0.2191117 -0.0866836 -0.0825266 0.1802270 0.1947527 0.3687013 0.4559901 0.4900192 0.4991627 0.5022788 0.5044385 0.5046163 0.5089897 0.5259537 0.5286689 0.5569914 0.5669196 0.7687384 0.7796895 0.8306611 0.8559156 0.8877242 0.9031980 0.9866435 1.0045601 1.0058116 1.0649147 1.0685189 1.1332809 1.1572815 1.1891918 1.3148816 1.3611355 1.3983793 1.4176178 1.4345815 1.4629383 1.5471791 1.5768213 1.5953209 1.6135245 1.6914661 1.7094172 1.7264562 1.7441443 1.7857139 1.8183972 1.8501253 1.8777780 1.9056301 1.9525942 1.9605757 1.9759963 1.9844330 1.9898096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41064 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140856 -6.5140730 -6.5140651 -6.5119948 -6.5119936 -6.5116820 -6.5116792 -6.5045914 -6.5045833 -6.5045333 -6.5044989 -5.7619218 -5.7619201 -3.3037061 -3.3037041 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163101 -1.5161169 -1.5102706 -1.5101741 -1.5085916 -1.5081932 -1.5055515 -1.5052475 -1.5037690 -1.5036612 -1.5023991 -1.5021333 -1.5020594 -1.5019999 -1.5012448 -1.5010968 -1.4994033 -1.4992237 -1.4967563 -1.4966297 -0.2714050 -0.2194393 -0.0866378 -0.0825262 0.1801822 0.1945473 0.3693585 0.4557839 0.4901880 0.4991810 0.5022896 0.5044213 0.5046039 0.5089567 0.5258989 0.5285932 0.5570189 0.5668372 0.7690882 0.7798013 0.8310209 0.8557997 0.8873566 0.9027647 0.9867525 1.0045333 1.0057177 1.0643068 1.0687710 1.1328393 1.1574118 1.1889639 1.3150832 1.3608311 1.3984192 1.4174264 1.4347527 1.4627820 1.5478401 1.5777081 1.5960451 1.6139103 1.6908235 1.7090082 1.7258560 1.7432578 1.7868629 1.8190425 1.8508775 1.8779130 1.9058833 1.9535146 1.9601779 1.9757616 1.9838387 1.9896696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41165 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140856 -6.5140730 -6.5140652 -6.5119948 -6.5119936 -6.5116821 -6.5116792 -6.5045914 -6.5045833 -6.5045332 -6.5044991 -5.7619218 -5.7619201 -3.3037061 -3.3037041 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163090 -1.5161182 -1.5102702 -1.5101745 -1.5085891 -1.5081955 -1.5055499 -1.5052494 -1.5037690 -1.5036625 -1.5023971 -1.5021344 -1.5020592 -1.5019997 -1.5012444 -1.5010974 -1.4994025 -1.4992249 -1.4967548 -1.4966306 -0.2711555 -0.2197666 -0.0865922 -0.0825261 0.1801387 0.1943433 0.3700150 0.4555741 0.4903556 0.4991995 0.5022998 0.5044035 0.5045922 0.5089238 0.5258444 0.5285174 0.5570466 0.5667546 0.7694370 0.7799152 0.8313813 0.8556849 0.8869875 0.9023316 0.9868617 1.0045115 1.0056237 1.0636938 1.0690317 1.1323985 1.1575427 1.1887366 1.3152855 1.3605271 1.3984595 1.4172360 1.4349236 1.4626258 1.5485018 1.5785951 1.5967702 1.6142932 1.6901831 1.7085965 1.7252515 1.7423716 1.7880134 1.8196874 1.8516300 1.8780479 1.9061354 1.9544217 1.9597685 1.9755257 1.9832475 1.9895409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41265 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140856 -6.5140730 -6.5140652 -6.5119948 -6.5119936 -6.5116821 -6.5116792 -6.5045914 -6.5045833 -6.5045330 -6.5044992 -5.7619218 -5.7619201 -3.3037060 -3.3037041 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163080 -1.5161195 -1.5102699 -1.5101750 -1.5085867 -1.5081977 -1.5055482 -1.5052513 -1.5037690 -1.5036638 -1.5023951 -1.5021354 -1.5020590 -1.5019996 -1.5012439 -1.5010980 -1.4994017 -1.4992260 -1.4967534 -1.4966315 -0.2709054 -0.2200936 -0.0865468 -0.0825262 0.1800966 0.1941406 0.3706709 0.4553609 0.4905220 0.4992179 0.5023093 0.5043852 0.5045814 0.5088909 0.5257905 0.5284416 0.5570745 0.5666720 0.7697849 0.7800309 0.8317422 0.8555711 0.8866169 0.9018986 0.9869711 1.0044947 1.0055294 1.0630790 1.0692979 1.1319586 1.1576742 1.1885100 1.3154885 1.3602235 1.3985002 1.4170467 1.4350943 1.4624697 1.5491641 1.5794823 1.5974963 1.6146729 1.6895451 1.7081821 1.7246429 1.7414858 1.7891652 1.8203319 1.8523828 1.8781823 1.9063861 1.9553142 1.9593479 1.9752889 1.9826596 1.9894245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41365 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140856 -6.5140730 -6.5140653 -6.5119948 -6.5119936 -6.5116821 -6.5116792 -6.5045914 -6.5045833 -6.5045329 -6.5044994 -5.7619218 -5.7619201 -3.3037060 -3.3037041 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163070 -1.5161208 -1.5102696 -1.5101754 -1.5085842 -1.5082000 -1.5055466 -1.5052532 -1.5037689 -1.5036651 -1.5023932 -1.5021365 -1.5020589 -1.5019994 -1.5012435 -1.5010986 -1.4994008 -1.4992272 -1.4967519 -1.4966324 -0.2706549 -0.2204203 -0.0865015 -0.0825265 0.1800558 0.1939392 0.3713261 0.4551442 0.4906873 0.4992365 0.5023180 0.5043663 0.5045714 0.5088579 0.5257369 0.5283656 0.5571026 0.5665892 0.7701318 0.7801485 0.8321038 0.8554583 0.8862450 0.9014657 0.9870805 1.0044829 1.0054349 1.0624640 1.0695678 1.1315195 1.1578062 1.1882840 1.3156921 1.3599203 1.3985414 1.4168585 1.4352646 1.4623137 1.5498270 1.5803697 1.5982233 1.6150494 1.6889100 1.7077649 1.7240303 1.7406005 1.7903182 1.8209760 1.8531360 1.8783161 1.9066353 1.9561910 1.9589167 1.9750510 1.9820752 1.9893218 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41466 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140856 -6.5140730 -6.5140653 -6.5119948 -6.5119936 -6.5116821 -6.5116792 -6.5045914 -6.5045833 -6.5045327 -6.5044995 -5.7619218 -5.7619201 -3.3037060 -3.3037041 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163059 -1.5161221 -1.5102693 -1.5101759 -1.5085817 -1.5082022 -1.5055449 -1.5052551 -1.5037689 -1.5036664 -1.5023912 -1.5021375 -1.5020587 -1.5019993 -1.5012431 -1.5010992 -1.4994000 -1.4992283 -1.4967505 -1.4966333 -0.2704038 -0.2207466 -0.0864565 -0.0825270 0.1800164 0.1937391 0.3719806 0.4549239 0.4908514 0.4992551 0.5023261 0.5043468 0.5045623 0.5088250 0.5256839 0.5282897 0.5571308 0.5665064 0.7704776 0.7802679 0.8324659 0.8553467 0.8858718 0.9010330 0.9871901 1.0044761 1.0053402 1.0618499 1.0698406 1.1310813 1.1579388 1.1880587 1.3158965 1.3596175 1.3985830 1.4166713 1.4354346 1.4621578 1.5504904 1.5812573 1.5989512 1.6154224 1.6882778 1.7073451 1.7234137 1.7397157 1.7914724 1.8216197 1.8538894 1.8784491 1.9068830 1.9570507 1.9584756 1.9748121 1.9814943 1.9892341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41566 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140856 -6.5140731 -6.5140654 -6.5119948 -6.5119935 -6.5116821 -6.5116792 -6.5045914 -6.5045833 -6.5045326 -6.5044997 -5.7619218 -5.7619202 -3.3037060 -3.3037042 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163049 -1.5161234 -1.5102689 -1.5101763 -1.5085792 -1.5082045 -1.5055433 -1.5052571 -1.5037689 -1.5036677 -1.5023892 -1.5021386 -1.5020585 -1.5019991 -1.5012426 -1.5010998 -1.4993992 -1.4992295 -1.4967490 -1.4966342 -0.2701521 -0.2210727 -0.0864117 -0.0825277 0.1799783 0.1935403 0.3726344 0.4547002 0.4910143 0.4992738 0.5023333 0.5043267 0.5045539 0.5087921 0.5256313 0.5282138 0.5571593 0.5664236 0.7708223 0.7803889 0.8328286 0.8552363 0.8854973 0.9006005 0.9872999 1.0044743 1.0052453 1.0612371 1.0701157 1.1306439 1.1580719 1.1878340 1.3161015 1.3593151 1.3986251 1.4164851 1.4356044 1.4620020 1.5511545 1.5821451 1.5996800 1.6157917 1.6876490 1.7069226 1.7227933 1.7388314 1.7926276 1.8222629 1.8546432 1.8785812 1.9071290 1.9578918 1.9580250 1.9745724 1.9809173 1.9891627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41667 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140991 -6.5140856 -6.5140731 -6.5140655 -6.5119948 -6.5119935 -6.5116822 -6.5116792 -6.5045914 -6.5045833 -6.5045324 -6.5044999 -5.7619217 -5.7619202 -3.3037060 -3.3037042 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163038 -1.5161248 -1.5102686 -1.5101768 -1.5085767 -1.5082068 -1.5055416 -1.5052590 -1.5037688 -1.5036689 -1.5023872 -1.5021396 -1.5020583 -1.5019990 -1.5012422 -1.5011004 -1.4993983 -1.4992306 -1.4967476 -1.4966351 -0.2699000 -0.2213986 -0.0863671 -0.0825287 0.1799416 0.1933429 0.3732875 0.4544728 0.4911760 0.4992925 0.5023398 0.5043061 0.5045465 0.5087591 0.5255792 0.5281379 0.5571880 0.5663407 0.7711658 0.7805117 0.8331919 0.8551271 0.8851216 0.9001681 0.9874097 1.0044774 1.0051501 1.0606260 1.0703927 1.1302074 1.1582055 1.1876099 1.3163072 1.3590130 1.3986677 1.4163000 1.4357738 1.4618463 1.5518191 1.5830330 1.6004097 1.6161571 1.6870238 1.7064973 1.7221690 1.7379477 1.7937836 1.8229057 1.8553973 1.8787122 1.9073731 1.9575654 1.9587128 1.9743319 1.9803441 1.9891094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41767 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140991 -6.5140856 -6.5140731 -6.5140655 -6.5119948 -6.5119935 -6.5116822 -6.5116792 -6.5045914 -6.5045833 -6.5045323 -6.5045000 -5.7619217 -5.7619202 -3.3037059 -3.3037042 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163028 -1.5161261 -1.5102683 -1.5101772 -1.5085742 -1.5082090 -1.5055399 -1.5052609 -1.5037687 -1.5036702 -1.5023853 -1.5021407 -1.5020581 -1.5019988 -1.5012417 -1.5011010 -1.4993975 -1.4992317 -1.4967462 -1.4966360 -0.2696473 -0.2217241 -0.0863226 -0.0825299 0.1799062 0.1931469 0.3739398 0.4542419 0.4913366 0.4993114 0.5023455 0.5042849 0.5045400 0.5087262 0.5255275 0.5280620 0.5572169 0.5662578 0.7715082 0.7806360 0.8335558 0.8550192 0.8847448 0.8997359 0.9875197 1.0044854 1.0050548 1.0600169 1.0706715 1.1297718 1.1583397 1.1873865 1.3165135 1.3587114 1.3987107 1.4161159 1.4359430 1.4616907 1.5524843 1.5839212 1.6011403 1.6165185 1.6864024 1.7060694 1.7215411 1.7370646 1.7949405 1.8235479 1.8561517 1.8788418 1.9076151 1.9570974 1.9595120 1.9740905 1.9797751 1.9890757 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41867 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140990 -6.5140856 -6.5140731 -6.5140656 -6.5119948 -6.5119935 -6.5116822 -6.5116791 -6.5045914 -6.5045833 -6.5045321 -6.5045002 -5.7619217 -5.7619202 -3.3037059 -3.3037042 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163017 -1.5161274 -1.5102679 -1.5101777 -1.5085718 -1.5082113 -1.5055383 -1.5052628 -1.5037687 -1.5036714 -1.5023833 -1.5021417 -1.5020579 -1.5019987 -1.5012412 -1.5011016 -1.4993967 -1.4992328 -1.4967447 -1.4966369 -0.2693940 -0.2220492 -0.0862784 -0.0825313 0.1798722 0.1929521 0.3745913 0.4540075 0.4914960 0.4993302 0.5023505 0.5042631 0.5045343 0.5086932 0.5254764 0.5279861 0.5572461 0.5661749 0.7718492 0.7807619 0.8339203 0.8549126 0.8843668 0.8993038 0.9876297 1.0044983 1.0049593 1.0594100 1.0709517 1.1293370 1.1584745 1.1871636 1.3167205 1.3584102 1.3987542 1.4159329 1.4361119 1.4615351 1.5531500 1.5848095 1.6018717 1.6168755 1.6857852 1.7056387 1.7209095 1.7361823 1.7960981 1.8241896 1.8569064 1.8789700 1.9078549 1.9566213 1.9602876 1.9738484 1.9792102 1.9890635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.41968 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140856 -6.5140731 -6.5140657 -6.5119948 -6.5119935 -6.5116822 -6.5116791 -6.5045914 -6.5045833 -6.5045320 -6.5045003 -5.7619217 -5.7619202 -3.3037059 -3.3037042 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5163007 -1.5161287 -1.5102676 -1.5101781 -1.5085693 -1.5082136 -1.5055366 -1.5052648 -1.5037686 -1.5036727 -1.5023814 -1.5021428 -1.5020577 -1.5019986 -1.5012408 -1.5011022 -1.4993959 -1.4992339 -1.4967433 -1.4966378 -0.2691403 -0.2223741 -0.0862344 -0.0825329 0.1798396 0.1927587 0.3752421 0.4537694 0.4916543 0.4993492 0.5023546 0.5042408 0.5045296 0.5086603 0.5254258 0.5279104 0.5572754 0.5660920 0.7721889 0.7808892 0.8342853 0.8548074 0.8839879 0.8988720 0.9877399 1.0045161 1.0048635 1.0588054 1.0712333 1.1289031 1.1586097 1.1869415 1.3169282 1.3581094 1.3987982 1.4157509 1.4362805 1.4613797 1.5538162 1.5856979 1.6026040 1.6172281 1.6851725 1.7052053 1.7202743 1.7353006 1.7972562 1.8248308 1.8576614 1.8790965 1.9080924 1.9561378 1.9610377 1.9736056 1.9786498 1.9890745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42068 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140988 -6.5140856 -6.5140732 -6.5140657 -6.5119948 -6.5119935 -6.5116822 -6.5116791 -6.5045914 -6.5045833 -6.5045318 -6.5045005 -5.7619217 -5.7619202 -3.3037059 -3.3037043 -3.2772302 -3.2772285 -3.2565223 -3.2565219 -1.5162996 -1.5161300 -1.5102673 -1.5101786 -1.5085668 -1.5082159 -1.5055349 -1.5052667 -1.5037685 -1.5036739 -1.5023794 -1.5021439 -1.5020575 -1.5019984 -1.5012403 -1.5011027 -1.4993950 -1.4992350 -1.4967419 -1.4966387 -0.2688860 -0.2226987 -0.0861907 -0.0825348 0.1798083 0.1925667 0.3758920 0.4535277 0.4918113 0.4993682 0.5023578 0.5042180 0.5045258 0.5086274 0.5253757 0.5278348 0.5573049 0.5660092 0.7725272 0.7810179 0.8346510 0.8547037 0.8836080 0.8984403 0.9878502 1.0045388 1.0047675 1.0582032 1.0715163 1.1284701 1.1587455 1.1867199 1.3171366 1.3578090 1.3988427 1.4155700 1.4364488 1.4612243 1.5544830 1.5865865 1.6033371 1.6175759 1.6845646 1.7047692 1.7196357 1.7344198 1.7984149 1.8254714 1.8584167 1.8792211 1.9083272 1.9556471 1.9617604 1.9733621 1.9780939 1.9891109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42169 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140987 -6.5140857 -6.5140732 -6.5140658 -6.5119948 -6.5119935 -6.5116823 -6.5116791 -6.5045914 -6.5045833 -6.5045317 -6.5045007 -5.7619217 -5.7619202 -3.3037059 -3.3037043 -3.2772303 -3.2772285 -3.2565223 -3.2565219 -1.5162986 -1.5161313 -1.5102669 -1.5101790 -1.5085643 -1.5082181 -1.5055333 -1.5052686 -1.5037684 -1.5036751 -1.5023774 -1.5021449 -1.5020574 -1.5019983 -1.5012398 -1.5011033 -1.4993942 -1.4992361 -1.4967405 -1.4966396 -0.2686311 -0.2230230 -0.0861471 -0.0825369 0.1797783 0.1923759 0.3765412 0.4532823 0.4919672 0.4993873 0.5023603 0.5041946 0.5045229 0.5085944 0.5253261 0.5277593 0.5573346 0.5659265 0.7728640 0.7811479 0.8350172 0.8546015 0.8832272 0.8980088 0.9879606 1.0045663 1.0046713 1.0576034 1.0718005 1.1280380 1.1588819 1.1864990 1.3173456 1.3575091 1.3988877 1.4153901 1.4366168 1.4610690 1.5551502 1.5874753 1.6040710 1.6179187 1.6839617 1.7043304 1.7189936 1.7335398 1.7995740 1.8261114 1.8591723 1.8793437 1.9085592 1.9551498 1.9624537 1.9731180 1.9775426 1.9891744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42269 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140986 -6.5140857 -6.5140732 -6.5140658 -6.5119948 -6.5119934 -6.5116823 -6.5116791 -6.5045914 -6.5045833 -6.5045315 -6.5045008 -5.7619217 -5.7619202 -3.3037059 -3.3037043 -3.2772303 -3.2772285 -3.2565223 -3.2565219 -1.5162975 -1.5161326 -1.5102666 -1.5101795 -1.5085618 -1.5082204 -1.5055316 -1.5052705 -1.5037683 -1.5036763 -1.5023755 -1.5021460 -1.5020572 -1.5019982 -1.5012394 -1.5011039 -1.4993934 -1.4992372 -1.4967391 -1.4966405 -0.2683758 -0.2233469 -0.0861037 -0.0825392 0.1797498 0.1921866 0.3771895 0.4530333 0.4921220 0.4994064 0.5023619 0.5041707 0.5045209 0.5085615 0.5252770 0.5276839 0.5573646 0.5658438 0.7731993 0.7812792 0.8353839 0.8545008 0.8828456 0.8975775 0.9880711 1.0045750 1.0045986 1.0570062 1.0720860 1.1276067 1.1590187 1.1862787 1.3175553 1.3572096 1.3989333 1.4152113 1.4367846 1.4609138 1.5558180 1.5883642 1.6048058 1.6182562 1.6833642 1.7038888 1.7183482 1.7326608 1.8007334 1.8267507 1.8599282 1.8794640 1.9087881 1.9546463 1.9631156 1.9728734 1.9769962 1.9892672 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42369 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140985 -6.5140857 -6.5140732 -6.5140659 -6.5119948 -6.5119934 -6.5116823 -6.5116791 -6.5045914 -6.5045833 -6.5045314 -6.5045010 -5.7619217 -5.7619202 -3.3037058 -3.3037043 -3.2772303 -3.2772285 -3.2565223 -3.2565219 -1.5162964 -1.5161339 -1.5102663 -1.5101799 -1.5085593 -1.5082227 -1.5055299 -1.5052724 -1.5037682 -1.5036775 -1.5023735 -1.5021471 -1.5020570 -1.5019981 -1.5012389 -1.5011045 -1.4993926 -1.4992383 -1.4967377 -1.4966414 -0.2681199 -0.2236706 -0.0860606 -0.0825417 0.1797226 0.1919985 0.3778369 0.4527806 0.4922755 0.4994256 0.5023627 0.5041463 0.5045199 0.5085286 0.5252284 0.5276087 0.5573948 0.5657612 0.7735330 0.7814117 0.8357513 0.8544018 0.8824632 0.8971463 0.9881816 1.0044784 1.0046358 1.0564116 1.0723726 1.1271763 1.1591561 1.1860590 1.3177657 1.3569105 1.3989793 1.4150335 1.4369521 1.4607587 1.5564863 1.5892532 1.6055413 1.6185882 1.6827723 1.7034444 1.7176996 1.7317827 1.8018931 1.8273894 1.8606844 1.8795819 1.9090139 1.9541369 1.9637441 1.9726283 1.9764547 1.9893912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42470 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140984 -6.5140857 -6.5140732 -6.5140660 -6.5119948 -6.5119934 -6.5116823 -6.5116791 -6.5045914 -6.5045833 -6.5045312 -6.5045011 -5.7619217 -5.7619202 -3.3037058 -3.3037043 -3.2772303 -3.2772285 -3.2565223 -3.2565219 -1.5162954 -1.5161352 -1.5102659 -1.5101804 -1.5085568 -1.5082250 -1.5055282 -1.5052744 -1.5037681 -1.5036787 -1.5023716 -1.5021482 -1.5020568 -1.5019979 -1.5012384 -1.5011050 -1.4993918 -1.4992394 -1.4967363 -1.4966423 -0.2678634 -0.2239939 -0.0860176 -0.0825445 0.1796967 0.1918119 0.3784835 0.4525243 0.4924279 0.4994449 0.5023626 0.5041213 0.5045199 0.5084957 0.5251804 0.5275337 0.5574252 0.5656787 0.7738651 0.7815452 0.8361192 0.8543045 0.8820802 0.8967154 0.9882923 1.0043816 1.0046777 1.0558196 1.0726603 1.1267467 1.1592940 1.1858399 1.3179767 1.3566118 1.3990259 1.4148567 1.4371193 1.4606037 1.5571550 1.5901423 1.6062777 1.6189143 1.6821866 1.7029973 1.7170477 1.7309057 1.8030529 1.8280274 1.8614409 1.8796973 1.9092361 1.9536221 1.9643373 1.9723828 1.9759183 1.9895482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42570 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140983 -6.5140857 -6.5140732 -6.5140660 -6.5119948 -6.5119934 -6.5116823 -6.5116791 -6.5045914 -6.5045833 -6.5045311 -6.5045013 -5.7619217 -5.7619202 -3.3037058 -3.3037044 -3.2772303 -3.2772285 -3.2565222 -3.2565219 -1.5162943 -1.5161365 -1.5102656 -1.5101808 -1.5085543 -1.5082272 -1.5055265 -1.5052763 -1.5037680 -1.5036799 -1.5023696 -1.5021493 -1.5020566 -1.5019978 -1.5012379 -1.5011056 -1.4993909 -1.4992405 -1.4967349 -1.4966432 -0.2676065 -0.2243169 -0.0859749 -0.0825475 0.1796723 0.1916265 0.3791292 0.4522642 0.4925792 0.4994642 0.5023618 0.5040958 0.5045207 0.5084628 0.5251330 0.5274590 0.5574558 0.5655964 0.7741954 0.7816799 0.8364877 0.8542089 0.8816964 0.8962847 0.9884030 1.0042846 1.0047244 1.0552302 1.0729492 1.1263181 1.1594324 1.1856215 1.3181884 1.3563136 1.3990730 1.4146810 1.4372862 1.4604487 1.5578241 1.5910316 1.6070148 1.6192343 1.6816072 1.7025473 1.7163928 1.7300298 1.8042129 1.8286646 1.8621977 1.8798098 1.9094545 1.9531024 1.9648936 1.9721368 1.9753871 1.9897400 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42671 0.00000 0.00000 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140983 -6.5140857 -6.5140732 -6.5140661 -6.5119948 -6.5119934 -6.5116824 -6.5116790 -6.5045914 -6.5045833 -6.5045309 -6.5045015 -5.7619217 -5.7619202 -3.3037058 -3.3037044 -3.2772303 -3.2772285 -3.2565222 -3.2565219 -1.5162932 -1.5161378 -1.5102652 -1.5101812 -1.5085517 -1.5082295 -1.5055249 -1.5052782 -1.5037679 -1.5036811 -1.5023677 -1.5021503 -1.5020564 -1.5019977 -1.5012374 -1.5011062 -1.4993901 -1.4992415 -1.4967336 -1.4966441 -0.2673490 -0.2246396 -0.0859324 -0.0825508 0.1796492 0.1914426 0.3797740 0.4520005 0.4927292 0.4994836 0.5023600 0.5040698 0.5045225 0.5084299 0.5250861 0.5273844 0.5574866 0.5655142 0.7745240 0.7818155 0.8368568 0.8541151 0.8813121 0.8958542 0.9885139 1.0041874 1.0047758 1.0546436 1.0732392 1.1258903 1.1595714 1.1854036 1.3184008 1.3560158 1.3991207 1.4145063 1.4374529 1.4602938 1.5584938 1.5919209 1.6077527 1.6195479 1.6810346 1.7020945 1.7157347 1.7291550 1.8053729 1.8293012 1.8629548 1.8799194 1.9096690 1.9525780 1.9654114 1.9718905 1.9748613 1.9899680 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42771 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140982 -6.5140857 -6.5140732 -6.5140662 -6.5119948 -6.5119941 -6.5116852 -6.5116846 -6.5045914 -6.5045854 -6.5045308 -6.5045031 -5.7619216 -5.7619204 -3.3037058 -3.3037044 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163365 -1.5161539 -1.5102651 -1.5101934 -1.5085492 -1.5082318 -1.5055232 -1.5052801 -1.5037733 -1.5036873 -1.5023695 -1.5021998 -1.5020562 -1.5019976 -1.5012369 -1.5011067 -1.4993913 -1.4992627 -1.4967705 -1.4966501 -0.2670910 -0.2249628 -0.0858904 -0.0825544 0.1796268 0.1912599 0.3804145 0.4517329 0.4928775 0.4995031 0.5023575 0.5040334 0.5045253 0.5083970 0.5250398 0.5273045 0.5575119 0.5654322 0.7748489 0.7819519 0.8372264 0.8540206 0.8809235 0.8954239 0.9886248 1.0040900 1.0048300 1.0540596 1.0735302 1.1254626 1.1597009 1.1851863 1.3186111 1.3557180 1.3991689 1.4143326 1.4376167 1.4601375 1.5591612 1.5928085 1.6084913 1.6198536 1.6804385 1.7016381 1.7150737 1.7282803 1.8065316 1.8299369 1.8637022 1.8800259 1.9098789 1.9520464 1.9658559 1.9716439 1.9743410 1.9899174 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42871 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140858 -6.5140732 -6.5140662 -6.5119948 -6.5119940 -6.5116852 -6.5116846 -6.5045914 -6.5045854 -6.5045306 -6.5045033 -5.7619216 -5.7619204 -3.3037057 -3.3037044 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163355 -1.5161552 -1.5102648 -1.5101939 -1.5085467 -1.5082341 -1.5055215 -1.5052821 -1.5037732 -1.5036885 -1.5023675 -1.5022011 -1.5020560 -1.5019975 -1.5012364 -1.5011073 -1.4993905 -1.4992638 -1.4967693 -1.4966510 -0.2668325 -0.2252848 -0.0858483 -0.0825581 0.1796065 0.1910787 0.3810574 0.4514617 0.4930253 0.4995226 0.5023541 0.5040064 0.5045289 0.5083641 0.5249940 0.5272304 0.5575432 0.5653504 0.7751737 0.7820892 0.8375966 0.8539306 0.8805382 0.8949938 0.9887357 1.0039924 1.0048909 1.0534784 1.0738223 1.1250366 1.1598409 1.1849697 1.3188248 1.3554211 1.3992177 1.4141600 1.4377828 1.4599827 1.5598317 1.5936980 1.6092307 1.6201533 1.6798805 1.7011795 1.7144098 1.7274082 1.8076913 1.8305718 1.8644598 1.8801290 1.9100844 1.9515138 1.9662988 1.9713970 1.9738263 1.9902151 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.42972 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140980 -6.5140858 -6.5140732 -6.5140663 -6.5119948 -6.5119940 -6.5116852 -6.5116846 -6.5045914 -6.5045854 -6.5045305 -6.5045035 -5.7619216 -5.7619205 -3.3037057 -3.3037044 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163345 -1.5161565 -1.5102644 -1.5101944 -1.5085442 -1.5082363 -1.5055198 -1.5052840 -1.5037730 -1.5036897 -1.5023656 -1.5022024 -1.5020559 -1.5019974 -1.5012359 -1.5011078 -1.4993897 -1.4992649 -1.4967680 -1.4966519 -0.2665734 -0.2256065 -0.0858065 -0.0825621 0.1795876 0.1908987 0.3816993 0.4511868 0.4931718 0.4995422 0.5023499 0.5039788 0.5045335 0.5083312 0.5249489 0.5271567 0.5575747 0.5652687 0.7754965 0.7822273 0.8379674 0.8538426 0.8801526 0.8945639 0.9888468 1.0038945 1.0049564 1.0529000 1.0741155 1.1246114 1.1599813 1.1847537 1.3190392 1.3551247 1.3992670 1.4139884 1.4379487 1.4598281 1.5605026 1.5945876 1.6099708 1.6204456 1.6793304 1.7007181 1.7137430 1.7265375 1.8088509 1.8312058 1.8652177 1.8802286 1.9102849 1.9509778 1.9667001 1.9711500 1.9733174 1.9905521 1.9998624 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43072 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140979 -6.5140858 -6.5140733 -6.5140663 -6.5119948 -6.5119940 -6.5116852 -6.5116846 -6.5045914 -6.5045854 -6.5045303 -6.5045036 -5.7619216 -5.7619205 -3.3037057 -3.3037045 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163335 -1.5161579 -1.5102641 -1.5101948 -1.5085417 -1.5082386 -1.5055181 -1.5052859 -1.5037729 -1.5036909 -1.5023636 -1.5022036 -1.5020557 -1.5019972 -1.5012354 -1.5011084 -1.4993889 -1.4992660 -1.4967667 -1.4966527 -0.2663139 -0.2259279 -0.0857649 -0.0825663 0.1795700 0.1907202 0.3823403 0.4509081 0.4933172 0.4995619 0.5023449 0.5039508 0.5045390 0.5082983 0.5249043 0.5270834 0.5576065 0.5651873 0.7758172 0.7823660 0.8383387 0.8537567 0.8797666 0.8941343 0.9889579 1.0037965 1.0050266 1.0523244 1.0744097 1.1241871 1.1601223 1.1845384 1.3192542 1.3548287 1.3993169 1.4138179 1.4381143 1.4596735 1.5611738 1.5954773 1.6107116 1.6207301 1.6787885 1.7002537 1.7130734 1.7256683 1.8100102 1.8318390 1.8659759 1.8803244 1.9104801 1.9504387 1.9670596 1.9709028 1.9728144 1.9909287 1.9989308 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2597.517 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43173 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140978 -6.5140858 -6.5140733 -6.5140664 -6.5119948 -6.5119940 -6.5116852 -6.5116846 -6.5045914 -6.5045854 -6.5045302 -6.5045038 -5.7619216 -5.7619205 -3.3037057 -3.3037045 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163325 -1.5161592 -1.5102637 -1.5101953 -1.5085392 -1.5082409 -1.5055164 -1.5052879 -1.5037727 -1.5036921 -1.5023617 -1.5022049 -1.5020555 -1.5019971 -1.5012349 -1.5011090 -1.4993881 -1.4992671 -1.4967655 -1.4966536 -0.2660538 -0.2262489 -0.0857235 -0.0825708 0.1795538 0.1905430 0.3829802 0.4506257 0.4934615 0.4995816 0.5023392 0.5039222 0.5045453 0.5082654 0.5248603 0.5270103 0.5576385 0.5651060 0.7761357 0.7825054 0.8387106 0.8536730 0.8793804 0.8937049 0.9890691 1.0036983 1.0051015 1.0517516 1.0747050 1.1237637 1.1602639 1.1843236 1.3194699 1.3545332 1.3993674 1.4136484 1.4382797 1.4595190 1.5618454 1.5963670 1.6114531 1.6210064 1.6782553 1.6997862 1.7124011 1.7248006 1.8111691 1.8324712 1.8667344 1.8804164 1.9106696 1.9498970 1.9673776 1.9706556 1.9723174 1.9913445 1.9979983 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43273 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140858 -6.5140733 -6.5140665 -6.5119948 -6.5119940 -6.5116852 -6.5116847 -6.5045913 -6.5045854 -6.5045300 -6.5045040 -5.7619216 -5.7619205 -3.3037057 -3.3037045 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163315 -1.5161605 -1.5102633 -1.5101958 -1.5085366 -1.5082432 -1.5055147 -1.5052898 -1.5037725 -1.5036932 -1.5023598 -1.5022062 -1.5020553 -1.5019970 -1.5012343 -1.5011095 -1.4993873 -1.4992682 -1.4967642 -1.4966545 -0.2657931 -0.2265696 -0.0856824 -0.0825755 0.1795390 0.1903672 0.3836191 0.4503395 0.4936045 0.4996014 0.5023326 0.5038932 0.5045526 0.5082326 0.5248170 0.5269377 0.5576707 0.5650250 0.7764521 0.7826453 0.8390831 0.8535914 0.8789940 0.8932757 0.9891803 1.0035999 1.0051809 1.0511816 1.0750013 1.1233412 1.1604059 1.1841094 1.3196862 1.3542381 1.3994185 1.4134799 1.4384448 1.4593645 1.5625174 1.5972568 1.6121953 1.6212741 1.6777313 1.6993158 1.7117261 1.7239347 1.8123277 1.8331025 1.8674931 1.8805043 1.9108530 1.9493531 1.9676547 1.9704083 1.9718266 1.9917990 1.9970656 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43373 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140858 -6.5140733 -6.5140665 -6.5119948 -6.5119940 -6.5116852 -6.5116847 -6.5045913 -6.5045854 -6.5045299 -6.5045041 -5.7619216 -5.7619205 -3.3037056 -3.3037045 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163304 -1.5161618 -1.5102630 -1.5101963 -1.5085341 -1.5082455 -1.5055130 -1.5052917 -1.5037723 -1.5036944 -1.5023578 -1.5022075 -1.5020551 -1.5019969 -1.5012338 -1.5011100 -1.4993865 -1.4992692 -1.4967629 -1.4966554 -0.2655320 -0.2268900 -0.0856415 -0.0825805 0.1795256 0.1901927 0.3842570 0.4500496 0.4937465 0.4996213 0.5023253 0.5038636 0.5045607 0.5081997 0.5247743 0.5268654 0.5577031 0.5649443 0.7767662 0.7827857 0.8394561 0.8535121 0.8786076 0.8928468 0.9892916 1.0035013 1.0052650 1.0506145 1.0752986 1.1229195 1.1605484 1.1838958 1.3199032 1.3539435 1.3994702 1.4133124 1.4386096 1.4592101 1.5631897 1.5981466 1.6129382 1.6215329 1.6772168 1.6988422 1.7110485 1.7230705 1.8134858 1.8337328 1.8682521 1.8805880 1.9110299 1.9488073 1.9678919 1.9701610 1.9713422 1.9922911 1.9961330 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4626.828 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43474 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140859 -6.5140733 -6.5140666 -6.5119948 -6.5119940 -6.5116852 -6.5116847 -6.5045913 -6.5045854 -6.5045297 -6.5045043 -5.7619216 -5.7619205 -3.3037056 -3.3037045 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163294 -1.5161631 -1.5102626 -1.5101967 -1.5085316 -1.5082478 -1.5055113 -1.5052936 -1.5037721 -1.5036955 -1.5023559 -1.5022087 -1.5020549 -1.5019968 -1.5012333 -1.5011106 -1.4993857 -1.4992703 -1.4967617 -1.4966562 -0.2652703 -0.2272100 -0.0856008 -0.0825857 0.1795135 0.1900196 0.3848938 0.4497559 0.4938872 0.4996412 0.5023173 0.5038336 0.5045696 0.5081669 0.5247321 0.5267935 0.5577358 0.5648638 0.7770780 0.7829264 0.8398297 0.8534352 0.8782211 0.8924181 0.9894029 1.0034025 1.0053537 1.0500503 1.0755969 1.1224988 1.1606915 1.1836829 1.3201209 1.3536494 1.3995224 1.4131460 1.4387742 1.4590558 1.5638624 1.5990365 1.6136817 1.6217822 1.6767122 1.6983655 1.7103684 1.7222082 1.8146433 1.8343621 1.8690114 1.8806672 1.9111999 1.9482601 1.9680905 1.9699138 1.9708641 1.9928195 1.9952009 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 97 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)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43574 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140859 -6.5140733 -6.5140666 -6.5119948 -6.5119940 -6.5116852 -6.5116847 -6.5045913 -6.5045854 -6.5045296 -6.5045044 -5.7619216 -5.7619205 -3.3037056 -3.3037046 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163284 -1.5161645 -1.5102623 -1.5101972 -1.5085290 -1.5082501 -1.5055096 -1.5052956 -1.5037719 -1.5036966 -1.5023540 -1.5022100 -1.5020548 -1.5019967 -1.5012327 -1.5011111 -1.4993849 -1.4992714 -1.4967605 -1.4966571 -0.2650081 -0.2275296 -0.0855603 -0.0825912 0.1795029 0.1898479 0.3855295 0.4494585 0.4940268 0.4996612 0.5023085 0.5038030 0.5045793 0.5081341 0.5246907 0.5267221 0.5577687 0.5647835 0.7773873 0.7830674 0.8402038 0.8533607 0.8778346 0.8919896 0.9895143 1.0033035 1.0054469 1.0494889 1.0758963 1.1220789 1.1608350 1.1834705 1.3203392 1.3533557 1.3995753 1.4129806 1.4389386 1.4589015 1.5645353 1.5999263 1.6144259 1.6220217 1.6762182 1.6978856 1.7096858 1.7213479 1.8158003 1.8349903 1.8697709 1.8807418 1.9113625 1.9477119 1.9682523 1.9696667 1.9703927 1.9933825 1.9942699 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43675 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140974 -6.5140859 -6.5140733 -6.5140667 -6.5119948 -6.5119939 -6.5116852 -6.5116847 -6.5045913 -6.5045854 -6.5045294 -6.5045046 -5.7619216 -5.7619205 -3.3037056 -3.3037046 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163273 -1.5161658 -1.5102619 -1.5101977 -1.5085265 -1.5082523 -1.5055079 -1.5052975 -1.5037717 -1.5036978 -1.5023520 -1.5022113 -1.5020546 -1.5019966 -1.5012322 -1.5011117 -1.4993841 -1.4992725 -1.4967592 -1.4966580 -0.2647454 -0.2278490 -0.0855201 -0.0825969 0.1794937 0.1896775 0.3861642 0.4491572 0.4941653 0.4996812 0.5022990 0.5037720 0.5045899 0.5081013 0.5246498 0.5266511 0.5578018 0.5647036 0.7776941 0.7832087 0.8405785 0.8532886 0.8774483 0.8915614 0.9896257 1.0032044 1.0055446 1.0489304 1.0761967 1.1216598 1.1609791 1.1832588 1.3205582 1.3530625 1.3996288 1.4128162 1.4391027 1.4587474 1.5652086 1.6008162 1.6151708 1.6222509 1.6757350 1.6974024 1.7090007 1.7204896 1.8169566 1.8356174 1.8705307 1.8808116 1.9115172 1.9471631 1.9683791 1.9694198 1.9699279 1.9933402 1.9939782 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 97 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)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43775 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140973 -6.5140859 -6.5140733 -6.5140668 -6.5119948 -6.5119939 -6.5116852 -6.5116848 -6.5045913 -6.5045854 -6.5045292 -6.5045048 -5.7619216 -5.7619205 -3.3037056 -3.3037046 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163263 -1.5161671 -1.5102615 -1.5101981 -1.5085240 -1.5082546 -1.5055061 -1.5052994 -1.5037715 -1.5036989 -1.5023501 -1.5022126 -1.5020544 -1.5019965 -1.5012317 -1.5011122 -1.4993833 -1.4992735 -1.4967580 -1.4966589 -0.2644822 -0.2281679 -0.0854801 -0.0826029 0.1794858 0.1895085 0.3867977 0.4488522 0.4943026 0.4997013 0.5022889 0.5037404 0.5046012 0.5080684 0.5246097 0.5265806 0.5578352 0.5646239 0.7779984 0.7833501 0.8409537 0.8532191 0.8770621 0.8911335 0.9897372 1.0031050 1.0056469 1.0483748 1.0764980 1.1212417 1.1611237 1.1830476 1.3207778 1.3527698 1.3996829 1.4126529 1.4392666 1.4585932 1.5658821 1.6017060 1.6159163 1.6224693 1.6752633 1.6969158 1.7083133 1.7196336 1.8181121 1.8362433 1.8712908 1.8808764 1.9116634 1.9466143 1.9684728 1.9691731 1.9694701 1.9924123 1.9946046 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43876 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140860 -6.5140733 -6.5140668 -6.5119948 -6.5119939 -6.5116852 -6.5116848 -6.5045913 -6.5045854 -6.5045291 -6.5045049 -5.7619215 -5.7619205 -3.3037055 -3.3037046 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163253 -1.5161684 -1.5102612 -1.5101986 -1.5085214 -1.5082569 -1.5055044 -1.5053014 -1.5037713 -1.5037000 -1.5023482 -1.5022139 -1.5020542 -1.5019964 -1.5012311 -1.5011127 -1.4993825 -1.4992746 -1.4967567 -1.4966597 -0.2642184 -0.2284866 -0.0854404 -0.0826091 0.1794793 0.1893409 0.3874301 0.4485434 0.4944387 0.4997215 0.5022781 0.5037084 0.5046133 0.5080357 0.5245701 0.5265105 0.5578688 0.5645446 0.7783000 0.7834916 0.8413294 0.8531523 0.8766763 0.8907058 0.9898487 1.0030054 1.0057537 1.0478222 1.0768004 1.1208245 1.1612688 1.1828371 1.3209981 1.3524776 1.3997376 1.4124906 1.4394302 1.4584392 1.5665558 1.6025958 1.6166623 1.6226766 1.6748034 1.6964259 1.7076235 1.7187799 1.8192668 1.8368681 1.8720511 1.8809361 1.9118007 1.9460658 1.9685356 1.9689268 1.9690192 1.9914865 1.9952597 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.43976 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140971 -6.5140860 -6.5140732 -6.5140669 -6.5119948 -6.5119939 -6.5116852 -6.5116848 -6.5045913 -6.5045854 -6.5045289 -6.5045051 -5.7619215 -5.7619205 -3.3037055 -3.3037046 -3.2772312 -3.2772303 -3.2565227 -3.2565225 -1.5163242 -1.5161697 -1.5102608 -1.5101990 -1.5085189 -1.5082592 -1.5055027 -1.5053033 -1.5037711 -1.5037011 -1.5023463 -1.5022152 -1.5020540 -1.5019964 -1.5012306 -1.5011132 -1.4993817 -1.4992756 -1.4967555 -1.4966606 -0.2639542 -0.2288048 -0.0854009 -0.0826156 0.1794743 0.1891746 0.3880613 0.4482308 0.4945737 0.4997417 0.5022667 0.5036759 0.5046262 0.5080029 0.5245313 0.5264410 0.5579027 0.5644655 0.7785988 0.7836331 0.8417058 0.8530882 0.8762907 0.8902783 0.9899602 1.0029056 1.0058650 1.0472725 1.0771038 1.1204081 1.1614144 1.1826271 1.3212190 1.3521858 1.3997930 1.4123293 1.4395936 1.4582851 1.5672298 1.6034856 1.6174090 1.6228722 1.6743559 1.6959325 1.7069315 1.7179286 1.8204207 1.8374916 1.8728116 1.8809904 1.9119284 1.9455182 1.9685695 1.9685754 1.9686808 1.9905632 1.9959412 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 97 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)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44076 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140970 -6.5140860 -6.5140732 -6.5140669 -6.5119948 -6.5119939 -6.5116852 -6.5116848 -6.5045913 -6.5045854 -6.5045288 -6.5045053 -5.7619215 -5.7619206 -3.3037055 -3.3037047 -3.2772312 -3.2772303 -3.2565228 -3.2565225 -1.5163232 -1.5161710 -1.5102604 -1.5101995 -1.5085163 -1.5082615 -1.5055010 -1.5053052 -1.5037708 -1.5037022 -1.5023443 -1.5022165 -1.5020539 -1.5019963 -1.5012300 -1.5011138 -1.4993809 -1.4992767 -1.4967543 -1.4966615 -0.2636894 -0.2291228 -0.0853616 -0.0826223 0.1794706 0.1890098 0.3886913 0.4479145 0.4947075 0.4997620 0.5022546 0.5036428 0.5046397 0.5079701 0.5244931 0.5263720 0.5579368 0.5643868 0.7788949 0.7837746 0.8420826 0.8530268 0.8759056 0.8898512 0.9900718 1.0028057 1.0059807 1.0467258 1.0774082 1.1199926 1.1615605 1.1824177 1.3214406 1.3518945 1.3998489 1.4121690 1.4397568 1.4581312 1.5679040 1.6043753 1.6181563 1.6230557 1.6739214 1.6954355 1.7062372 1.7170799 1.8215737 1.8381139 1.8735724 1.8810391 1.9120459 1.9449719 1.9681388 1.9684352 1.9685769 1.9896428 1.9966470 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44177 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140969 -6.5140860 -6.5140732 -6.5140670 -6.5119948 -6.5119939 -6.5116852 -6.5116848 -6.5045913 -6.5045854 -6.5045286 -6.5045054 -5.7619215 -5.7619206 -3.3037055 -3.3037047 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163221 -1.5161723 -1.5102601 -1.5102000 -1.5085138 -1.5082638 -1.5054993 -1.5053071 -1.5037706 -1.5037033 -1.5023424 -1.5022178 -1.5020537 -1.5019962 -1.5012294 -1.5011143 -1.4993801 -1.4992777 -1.4967531 -1.4966624 -0.2634241 -0.2294403 -0.0853226 -0.0826293 0.1794683 0.1888463 0.3893202 0.4475943 0.4948402 0.4997824 0.5022420 0.5036093 0.5046540 0.5079374 0.5244557 0.5263035 0.5579712 0.5643084 0.7791881 0.7839158 0.8424600 0.8529683 0.8755210 0.8894243 0.9901834 1.0027056 1.0061009 1.0461820 1.0777135 1.1195780 1.1617071 1.1822090 1.3216629 1.3516037 1.3999056 1.4120098 1.4399197 1.4579773 1.5685784 1.6052649 1.6189042 1.6232266 1.6735002 1.6949348 1.7055408 1.7162340 1.8227256 1.8387349 1.8743334 1.8810822 1.9121526 1.9444275 1.9677096 1.9681901 1.9685596 1.9887256 1.9973752 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 97 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)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44277 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140968 -6.5140861 -6.5140732 -6.5140671 -6.5119948 -6.5119939 -6.5116852 -6.5116849 -6.5045913 -6.5045855 -6.5045285 -6.5045056 -5.7619215 -5.7619206 -3.3037055 -3.3037047 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163211 -1.5161736 -1.5102597 -1.5102004 -1.5085112 -1.5082661 -1.5054975 -1.5053091 -1.5037703 -1.5037044 -1.5023405 -1.5022191 -1.5020535 -1.5019961 -1.5012289 -1.5011148 -1.4993793 -1.4992787 -1.4967519 -1.4966633 -0.2631583 -0.2297575 -0.0852838 -0.0826366 0.1794674 0.1886841 0.3899478 0.4472704 0.4949718 0.4998028 0.5022288 0.5035753 0.5046689 0.5079046 0.5244189 0.5262356 0.5580058 0.5642303 0.7794783 0.7840568 0.8428380 0.8529128 0.8751369 0.8889976 0.9902950 1.0026052 1.0062255 1.0456412 1.0780199 1.1191643 1.1618542 1.1820008 1.3218858 1.3513134 1.3999628 1.4118515 1.4400824 1.4578234 1.5692530 1.6061544 1.6196526 1.6233844 1.6730929 1.6944303 1.7048423 1.7153909 1.8238765 1.8393544 1.8750946 1.8811195 1.9122478 1.9438854 1.9672879 1.9679455 1.9685196 1.9878120 1.9981236 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 97 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44378 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140967 -6.5140861 -6.5140732 -6.5140671 -6.5119948 -6.5119938 -6.5116852 -6.5116849 -6.5045913 -6.5045855 -6.5045283 -6.5045058 -5.7619215 -5.7619206 -3.3037054 -3.3037047 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163200 -1.5161749 -1.5102593 -1.5102009 -1.5085087 -1.5082684 -1.5054958 -1.5053110 -1.5037701 -1.5037054 -1.5023386 -1.5022204 -1.5020533 -1.5019960 -1.5012283 -1.5011153 -1.4993785 -1.4992798 -1.4967507 -1.4966641 -0.2628920 -0.2300744 -0.0852452 -0.0826441 0.1794679 0.1885234 0.3905741 0.4469427 0.4951022 0.4998233 0.5022150 0.5035408 0.5046844 0.5078719 0.5243828 0.5261683 0.5580407 0.5641526 0.7797655 0.7841975 0.8432165 0.8528603 0.8747534 0.8885713 0.9904067 1.0025047 1.0063545 1.0451034 1.0783273 1.1187515 1.1620018 1.1817932 1.3221094 1.3510236 1.4000208 1.4116943 1.4402448 1.4576696 1.5699278 1.6070438 1.6204016 1.6235286 1.6727000 1.6939220 1.7041417 1.7145508 1.8250263 1.8399726 1.8758561 1.8811507 1.9123306 1.9433462 1.9668738 1.9677015 1.9684589 1.9869023 1.9988903 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 97 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)) : 0.010 1250.146 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44478 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140966 -6.5140861 -6.5140732 -6.5140672 -6.5119948 -6.5119938 -6.5116852 -6.5116849 -6.5045913 -6.5045855 -6.5045282 -6.5045059 -5.7619215 -5.7619206 -3.3037054 -3.3037047 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163190 -1.5161762 -1.5102590 -1.5102013 -1.5085061 -1.5082707 -1.5054941 -1.5053129 -1.5037698 -1.5037065 -1.5023367 -1.5022218 -1.5020531 -1.5019959 -1.5012277 -1.5011158 -1.4993777 -1.4992808 -1.4967494 -1.4966650 -0.2626252 -0.2303909 -0.0852069 -0.0826518 0.1794699 0.1883640 0.3911992 0.4466113 0.4952314 0.4998438 0.5022008 0.5035058 0.5047006 0.5078392 0.5243474 0.5261016 0.5580758 0.5640753 0.7800495 0.7843378 0.8435955 0.8528108 0.8743707 0.8881452 0.9905184 1.0024040 1.0064878 1.0445685 1.0786356 1.1183396 1.1621499 1.1815862 1.3223336 1.3507343 1.4000794 1.4115382 1.4404071 1.4575159 1.5706026 1.6079330 1.6211512 1.6236588 1.6723220 1.6934098 1.7034391 1.7137139 1.8261748 1.8405894 1.8766177 1.8811757 1.9124005 1.9428105 1.9664675 1.9674582 1.9683793 1.9859970 1.9996737 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44578 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140862 -6.5140732 -6.5140672 -6.5119948 -6.5119938 -6.5116852 -6.5116849 -6.5045913 -6.5045855 -6.5045280 -6.5045061 -5.7619215 -5.7619206 -3.3037054 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163179 -1.5161775 -1.5102586 -1.5102018 -1.5085036 -1.5082730 -1.5054924 -1.5053149 -1.5037695 -1.5037075 -1.5023348 -1.5022231 -1.5020530 -1.5019959 -1.5012272 -1.5011163 -1.4993769 -1.4992818 -1.4967482 -1.4966659 -0.2623578 -0.2307070 -0.0851688 -0.0826599 0.1794732 0.1882061 0.3918231 0.4462760 0.4953596 0.4998644 0.5021860 0.5034703 0.5047174 0.5078065 0.5243128 0.5260355 0.5581112 0.5639983 0.7803304 0.7844775 0.8439751 0.8527646 0.8739888 0.8877194 0.9906301 1.0023031 1.0066256 1.0440367 1.0789449 1.1179286 1.1622985 1.1813798 1.3225584 1.3504455 1.4001386 1.4113830 1.4405691 1.4573622 1.5712776 1.6088221 1.6219012 1.6237746 1.6719595 1.6928934 1.7027345 1.7128803 1.8273221 1.8412046 1.8773795 1.8811944 1.9124566 1.9422788 1.9660690 1.9672156 1.9682824 1.9850964 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44679 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140862 -6.5140732 -6.5140673 -6.5119948 -6.5119938 -6.5116852 -6.5116849 -6.5045913 -6.5045855 -6.5045278 -6.5045062 -5.7619215 -5.7619206 -3.3037054 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163169 -1.5161788 -1.5102582 -1.5102023 -1.5085010 -1.5082753 -1.5054906 -1.5053168 -1.5037692 -1.5037086 -1.5023329 -1.5022244 -1.5020528 -1.5019958 -1.5012266 -1.5011168 -1.4993761 -1.4992828 -1.4967471 -1.4966668 -0.2620900 -0.2310228 -0.0851310 -0.0826682 0.1794779 0.1880495 0.3924456 0.4459370 0.4954865 0.4998851 0.5021707 0.5034342 0.5047348 0.5077738 0.5242789 0.5259700 0.5581469 0.5639217 0.7806079 0.7846167 0.8443552 0.8527215 0.8736077 0.8872939 0.9907418 1.0022021 1.0067677 1.0435080 1.0792552 1.1175184 1.1624476 1.1811739 1.3227839 1.3501571 1.4001986 1.4112288 1.4407309 1.4572085 1.5719526 1.6097109 1.6226518 1.6238753 1.6716128 1.6923728 1.7020280 1.7120502 1.8284680 1.8418183 1.8781415 1.8812065 1.9124981 1.9417517 1.9656785 1.9669738 1.9681697 1.9842009 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44779 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140964 -6.5140862 -6.5140732 -6.5140673 -6.5119948 -6.5119938 -6.5116852 -6.5116850 -6.5045913 -6.5045855 -6.5045277 -6.5045064 -5.7619215 -5.7619206 -3.3037053 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163158 -1.5161801 -1.5102578 -1.5102027 -1.5084985 -1.5082775 -1.5054889 -1.5053187 -1.5037690 -1.5037096 -1.5023310 -1.5022257 -1.5020526 -1.5019957 -1.5012260 -1.5011173 -1.4993753 -1.4992838 -1.4967459 -1.4966677 -0.2618216 -0.2313382 -0.0850934 -0.0826768 0.1794841 0.1878943 0.3930668 0.4455943 0.4956124 0.4999058 0.5021550 0.5033977 0.5047527 0.5077412 0.5242457 0.5259052 0.5581828 0.5638454 0.7808821 0.7847553 0.8447358 0.8526818 0.8732276 0.8868687 0.9908535 1.0021008 1.0069141 1.0429823 1.0795665 1.1171092 1.1625972 1.1809687 1.3230101 1.3498693 1.4002592 1.4110757 1.4408925 1.4570549 1.5726277 1.6105995 1.6234029 1.6239607 1.6712825 1.6918479 1.7013196 1.7112239 1.8296126 1.8424303 1.8789037 1.8812119 1.9125241 1.9412297 1.9652960 1.9667328 1.9680427 1.9833110 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44880 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140963 -6.5140863 -6.5140732 -6.5140674 -6.5119948 -6.5119938 -6.5116851 -6.5116850 -6.5045913 -6.5045855 -6.5045275 -6.5045066 -5.7619214 -5.7619206 -3.3037053 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163147 -1.5161814 -1.5102574 -1.5102032 -1.5084959 -1.5082798 -1.5054872 -1.5053206 -1.5037687 -1.5037107 -1.5023291 -1.5022271 -1.5020524 -1.5019956 -1.5012254 -1.5011178 -1.4993745 -1.4992848 -1.4967447 -1.4966686 -0.2615527 -0.2316532 -0.0850561 -0.0826856 0.1794916 0.1877404 0.3936866 0.4452477 0.4957371 0.4999266 0.5021388 0.5033607 0.5047712 0.5077085 0.5242133 0.5258410 0.5582189 0.5637695 0.7811529 0.7848931 0.8451170 0.8526456 0.8728485 0.8864437 0.9909652 1.0019994 1.0070648 1.0424596 1.0798788 1.1167008 1.1627474 1.1807640 1.3232369 1.3495820 1.4003205 1.4109235 1.4410539 1.4569013 1.5733029 1.6114879 1.6240303 1.6241545 1.6709690 1.6913185 1.7006094 1.7104014 1.8307557 1.8430408 1.8796660 1.8812105 1.9125339 1.9407135 1.9649218 1.9664927 1.9679026 1.9824271 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.44980 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140962 -6.5140863 -6.5140731 -6.5140675 -6.5119948 -6.5119938 -6.5116851 -6.5116850 -6.5045913 -6.5045855 -6.5045274 -6.5045067 -5.7619214 -5.7619206 -3.3037053 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163137 -1.5161827 -1.5102571 -1.5102036 -1.5084934 -1.5082821 -1.5054854 -1.5053226 -1.5037684 -1.5037117 -1.5023272 -1.5022284 -1.5020523 -1.5019956 -1.5012248 -1.5011183 -1.4993737 -1.4992858 -1.4967435 -1.4966695 -0.2612833 -0.2319678 -0.0850190 -0.0826947 0.1795006 0.1875880 0.3943051 0.4448975 0.4958607 0.4999474 0.5021223 0.5033231 0.5047902 0.5076759 0.5241816 0.5257776 0.5582554 0.5636941 0.7814201 0.7850301 0.8454987 0.8526128 0.8724706 0.8860191 0.9910770 1.0018978 1.0072199 1.0419400 1.0801921 1.1162933 1.1628980 1.1805599 1.3234644 1.3492952 1.4003824 1.4107724 1.4412151 1.4567478 1.5739780 1.6123758 1.6240838 1.6249066 1.6706728 1.6907845 1.6998975 1.7095829 1.8318972 1.8436495 1.8804284 1.8812022 1.9125264 1.9402035 1.9645559 1.9662537 1.9677508 1.9815496 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45080 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140961 -6.5140863 -6.5140731 -6.5140675 -6.5119948 -6.5119937 -6.5116851 -6.5116850 -6.5045913 -6.5045855 -6.5045272 -6.5045069 -5.7619214 -5.7619206 -3.3037053 -3.3037048 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163126 -1.5161840 -1.5102567 -1.5102041 -1.5084908 -1.5082844 -1.5054837 -1.5053245 -1.5037680 -1.5037127 -1.5023253 -1.5022298 -1.5020521 -1.5019955 -1.5012242 -1.5011188 -1.4993729 -1.4992868 -1.4967423 -1.4966704 -0.2610134 -0.2322821 -0.0849822 -0.0827041 0.1795109 0.1874370 0.3949221 0.4445435 0.4959831 0.4999683 0.5021053 0.5032851 0.5048097 0.5076433 0.5241507 0.5257148 0.5582921 0.5636190 0.7816838 0.7851662 0.8458809 0.8525835 0.8720938 0.8855948 0.9911887 1.0017960 1.0073792 1.0414234 1.0805063 1.1158868 1.1630491 1.1803564 1.3236924 1.3490089 1.4004451 1.4106223 1.4413760 1.4565943 1.5746532 1.6132633 1.6241208 1.6256591 1.6703942 1.6902457 1.6991838 1.7087687 1.8330371 1.8442564 1.8811867 1.8811910 1.9125009 1.9397005 1.9641985 1.9660156 1.9675882 1.9806789 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45181 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140960 -6.5140864 -6.5140731 -6.5140676 -6.5119948 -6.5119937 -6.5116851 -6.5116850 -6.5045913 -6.5045855 -6.5045271 -6.5045071 -5.7619214 -5.7619207 -3.3037053 -3.3037049 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163115 -1.5161853 -1.5102563 -1.5102045 -1.5084882 -1.5082867 -1.5054819 -1.5053264 -1.5037677 -1.5037137 -1.5023234 -1.5022311 -1.5020519 -1.5019954 -1.5012236 -1.5011193 -1.4993721 -1.4992878 -1.4967411 -1.4966712 -0.2607430 -0.2325960 -0.0849457 -0.0827137 0.1795227 0.1872873 0.3955378 0.4441857 0.4961044 0.4999893 0.5020880 0.5032465 0.5048297 0.5076108 0.5241206 0.5256527 0.5583291 0.5635443 0.7819437 0.7853013 0.8462637 0.8525579 0.8717183 0.8851707 0.9913004 1.0016940 1.0075427 1.0409100 1.0808215 1.1154811 1.1632007 1.1801535 1.3239212 1.3487231 1.4005085 1.4104732 1.4415368 1.4564408 1.5753283 1.6141503 1.6241410 1.6264121 1.6701337 1.6897021 1.6984684 1.7079590 1.8341754 1.8448615 1.8811639 1.8819537 1.9124564 1.9392049 1.9638495 1.9657787 1.9674160 1.9798156 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45281 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140959 -6.5140864 -6.5140731 -6.5140676 -6.5119948 -6.5119937 -6.5116851 -6.5116851 -6.5045913 -6.5045855 -6.5045269 -6.5045072 -5.7619214 -5.7619207 -3.3037052 -3.3037049 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163105 -1.5161866 -1.5102559 -1.5102050 -1.5084857 -1.5082890 -1.5054802 -1.5053284 -1.5037674 -1.5037147 -1.5023215 -1.5022324 -1.5020518 -1.5019954 -1.5012230 -1.5011198 -1.4993713 -1.4992888 -1.4967400 -1.4966721 -0.2604721 -0.2329095 -0.0849093 -0.0827236 0.1795359 0.1871391 0.3961520 0.4438243 0.4962246 0.5000103 0.5020702 0.5032074 0.5048501 0.5075782 0.5240912 0.5255914 0.5583664 0.5634700 0.7821999 0.7854353 0.8466470 0.8525361 0.8713441 0.8847470 0.9914122 1.0015919 1.0077105 1.0403996 1.0811377 1.1150763 1.1633529 1.1799512 1.3241506 1.3484378 1.4005726 1.4103251 1.4416974 1.4562874 1.5760033 1.6150367 1.6241442 1.6271655 1.6698916 1.6891533 1.6977513 1.7071540 1.8353119 1.8454648 1.8811337 1.8827164 1.9123920 1.9387172 1.9635092 1.9655430 1.9672351 1.9789601 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45382 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140864 -6.5140731 -6.5140677 -6.5119948 -6.5119937 -6.5116851 -6.5116851 -6.5045913 -6.5045855 -6.5045267 -6.5045074 -5.7619214 -5.7619207 -3.3037052 -3.3037049 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163094 -1.5161879 -1.5102555 -1.5102054 -1.5084831 -1.5082913 -1.5054784 -1.5053303 -1.5037671 -1.5037157 -1.5023197 -1.5022338 -1.5020516 -1.5019953 -1.5012224 -1.5011203 -1.4993705 -1.4992898 -1.4967388 -1.4966730 -0.2602007 -0.2332227 -0.0848733 -0.0827338 0.1795505 0.1869922 0.3967647 0.4434591 0.4963437 0.5000314 0.5020522 0.5031678 0.5048710 0.5075457 0.5240627 0.5255308 0.5584039 0.5633962 0.7824522 0.7855681 0.8470308 0.8525180 0.8709714 0.8843236 0.9915239 1.0014896 1.0078825 1.0398924 1.0814549 1.1146724 1.1635055 1.1797494 1.3243806 1.3481530 1.4006373 1.4101780 1.4418577 1.4561340 1.5766782 1.6159222 1.6241303 1.6279194 1.6696682 1.6885993 1.6970327 1.7063539 1.8364465 1.8460661 1.8810960 1.8834793 1.9123069 1.9382379 1.9631775 1.9653085 1.9670462 1.9781129 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45482 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140865 -6.5140731 -6.5140677 -6.5119948 -6.5119937 -6.5116851 -6.5116851 -6.5045913 -6.5045855 -6.5045266 -6.5045076 -5.7619214 -5.7619207 -3.3037052 -3.3037049 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163083 -1.5161891 -1.5102551 -1.5102058 -1.5084805 -1.5082936 -1.5054767 -1.5053322 -1.5037667 -1.5037167 -1.5023178 -1.5022352 -1.5020514 -1.5019952 -1.5012218 -1.5011207 -1.4993697 -1.4992907 -1.4967376 -1.4966739 -0.2599288 -0.2335354 -0.0848375 -0.0827442 0.1795665 0.1868467 0.3973760 0.4430902 0.4964616 0.5000525 0.5020338 0.5031277 0.5048923 0.5075132 0.5240349 0.5254710 0.5584417 0.5633227 0.7827007 0.7856997 0.8474151 0.8525038 0.8706002 0.8839005 0.9916356 1.0013871 1.0080587 1.0393882 1.0817730 1.1142694 1.1636586 1.1795482 1.3246113 1.3478687 1.4007028 1.4100319 1.4420179 1.4559807 1.5773529 1.6168066 1.6240993 1.6286737 1.6694639 1.6880399 1.6963125 1.7055588 1.8375793 1.8466654 1.8810506 1.8842421 1.9122001 1.9377674 1.9628547 1.9650753 1.9668503 1.9772746 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45582 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140865 -6.5140730 -6.5140678 -6.5119948 -6.5119937 -6.5116851 -6.5116851 -6.5045912 -6.5045855 -6.5045264 -6.5045077 -5.7619214 -5.7619207 -3.3037052 -3.3037049 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163072 -1.5161904 -1.5102548 -1.5102063 -1.5084779 -1.5082959 -1.5054749 -1.5053341 -1.5037664 -1.5037177 -1.5023159 -1.5022365 -1.5020513 -1.5019952 -1.5012212 -1.5011212 -1.4993689 -1.4992917 -1.4967365 -1.4966748 -0.2596564 -0.2338478 -0.0848019 -0.0827550 0.1795839 0.1867027 0.3979858 0.4427177 0.4965784 0.5000737 0.5020151 0.5030870 0.5049140 0.5074807 0.5240079 0.5254119 0.5584798 0.5632497 0.7829451 0.7858299 0.8477999 0.8524935 0.8702306 0.8834777 0.9917473 1.0012844 1.0082391 1.0388872 1.0820921 1.1138673 1.1638122 1.1793476 1.3248426 1.3475850 1.4007691 1.4098868 1.4421779 1.4558274 1.5780275 1.6176894 1.6240514 1.6294284 1.6692787 1.6874750 1.6955907 1.7047691 1.8387101 1.8472627 1.8809974 1.8850050 1.9120710 1.9373061 1.9625408 1.9648436 1.9666480 1.9764457 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45683 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140956 -6.5140865 -6.5140730 -6.5140678 -6.5119948 -6.5119937 -6.5116851 -6.5116851 -6.5045912 -6.5045855 -6.5045263 -6.5045079 -5.7619214 -5.7619207 -3.3037052 -3.3037050 -3.2772312 -3.2772304 -3.2565228 -3.2565224 -1.5163061 -1.5161917 -1.5102544 -1.5102067 -1.5084754 -1.5082982 -1.5054732 -1.5053361 -1.5037660 -1.5037186 -1.5023140 -1.5022379 -1.5020511 -1.5019951 -1.5012206 -1.5011217 -1.4993681 -1.4992927 -1.4967353 -1.4966757 -0.2593835 -0.2341598 -0.0847666 -0.0827660 0.1796027 0.1865600 0.3985940 0.4423414 0.4966941 0.5000950 0.5019962 0.5030458 0.5049361 0.5074482 0.5239818 0.5253537 0.5585182 0.5631771 0.7831854 0.7859587 0.8481853 0.8524873 0.8698626 0.8830552 0.9918590 1.0011816 1.0084237 1.0383894 1.0824122 1.1134661 1.1639664 1.1791476 1.3250745 1.3473018 1.4008360 1.4097428 1.4423376 1.4556741 1.5787019 1.6185698 1.6239871 1.6301835 1.6691131 1.6869043 1.6948675 1.7039850 1.8398388 1.8478578 1.8809364 1.8857679 1.9119187 1.9368542 1.9622358 1.9646134 1.9664401 1.9756269 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45783 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140955 -6.5140866 -6.5140730 -6.5140679 -6.5119947 -6.5119936 -6.5116851 -6.5116851 -6.5045912 -6.5045855 -6.5045261 -6.5045080 -5.7619214 -5.7619207 -3.3037051 -3.3037050 -3.2772312 -3.2772304 -3.2565228 -3.2565223 -1.5163050 -1.5161930 -1.5102540 -1.5102072 -1.5084728 -1.5083005 -1.5054714 -1.5053380 -1.5037656 -1.5037196 -1.5023122 -1.5022392 -1.5020509 -1.5019951 -1.5012199 -1.5011221 -1.4993673 -1.4992936 -1.4967342 -1.4966766 -0.2591101 -0.2344714 -0.0847316 -0.0827772 0.1796230 0.1864187 0.3992006 0.4419615 0.4968087 0.5001163 0.5019769 0.5030041 0.5049586 0.5074158 0.5239565 0.5252962 0.5585568 0.5631050 0.7834216 0.7860860 0.8485712 0.8524852 0.8694965 0.8826330 0.9919707 1.0010786 1.0086124 1.0378946 1.0827333 1.1130658 1.1641210 1.1789481 1.3253071 1.3470191 1.4009037 1.4095997 1.4424972 1.4555208 1.5793761 1.6194465 1.6239078 1.6309389 1.6689669 1.6863277 1.6941428 1.7032067 1.8409653 1.8484508 1.8808673 1.8865307 1.9117425 1.9364120 1.9619399 1.9643847 1.9662270 1.9748186 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45884 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140954 -6.5140866 -6.5140730 -6.5140680 -6.5119947 -6.5119936 -6.5116852 -6.5116851 -6.5045912 -6.5045855 -6.5045259 -6.5045082 -5.7619214 -5.7619207 -3.3037051 -3.3037050 -3.2772312 -3.2772304 -3.2565228 -3.2565223 -1.5163039 -1.5161943 -1.5102536 -1.5102076 -1.5084702 -1.5083028 -1.5054697 -1.5053399 -1.5037653 -1.5037205 -1.5023103 -1.5022406 -1.5020508 -1.5019950 -1.5012193 -1.5011226 -1.4993665 -1.4992946 -1.4967330 -1.4966775 -0.2588362 -0.2347827 -0.0846968 -0.0827888 0.1796447 0.1862788 0.3998057 0.4415780 0.4969222 0.5001377 0.5019574 0.5029618 0.5049814 0.5073834 0.5239320 0.5252396 0.5585958 0.5630332 0.7836536 0.7862117 0.8489575 0.8524873 0.8691322 0.8822112 0.9920824 1.0009754 1.0088052 1.0374031 1.0830553 1.1126664 1.1642761 1.1787492 1.3255404 1.3467369 1.4009721 1.4094576 1.4426566 1.4553675 1.5800500 1.6203163 1.6238165 1.6316948 1.6688405 1.6857451 1.6934167 1.7024344 1.8420897 1.8490415 1.8807900 1.8872935 1.9115418 1.9359796 1.9616531 1.9641576 1.9660095 1.9740215 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.45984 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140953 -6.5140867 -6.5140730 -6.5140680 -6.5119947 -6.5119936 -6.5116852 -6.5116851 -6.5045912 -6.5045855 -6.5045258 -6.5045084 -5.7619213 -5.7619207 -3.3037051 -3.3037050 -3.2772312 -3.2772304 -3.2565229 -3.2565223 -1.5163029 -1.5161955 -1.5102532 -1.5102081 -1.5084676 -1.5083051 -1.5054679 -1.5053418 -1.5037649 -1.5037215 -1.5023084 -1.5022420 -1.5020506 -1.5019950 -1.5012187 -1.5011231 -1.4993657 -1.4992955 -1.4967319 -1.4966784 -0.2585618 -0.2350935 -0.0846623 -0.0828006 0.1796678 0.1861404 0.4004092 0.4411908 0.4970346 0.5001591 0.5019376 0.5029189 0.5050046 0.5073510 0.5239084 0.5251837 0.5586351 0.5629619 0.7838813 0.7863357 0.8493445 0.8524936 0.8687698 0.8817897 0.9921941 1.0008721 1.0090022 1.0369147 1.0833783 1.1122679 1.1644318 1.1785509 1.3257742 1.3464553 1.4010413 1.4093165 1.4428159 1.4552143 1.5807236 1.6211714 1.6237209 1.6324509 1.6687338 1.6851561 1.6926892 1.7016683 1.8432118 1.8496299 1.8807046 1.8880562 1.9113160 1.9355568 1.9613754 1.9639323 1.9657880 1.9732362 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46084 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140952 -6.5140867 -6.5140729 -6.5140681 -6.5119947 -6.5119936 -6.5116852 -6.5116851 -6.5045912 -6.5045855 -6.5045256 -6.5045085 -5.7619213 -5.7619207 -3.3037051 -3.3037050 -3.2772312 -3.2772304 -3.2565229 -3.2565223 -1.5163018 -1.5161968 -1.5102528 -1.5102085 -1.5084651 -1.5083074 -1.5054661 -1.5053438 -1.5037645 -1.5037224 -1.5023066 -1.5022434 -1.5020505 -1.5019949 -1.5012180 -1.5011235 -1.4993649 -1.4992965 -1.4967307 -1.4966793 -0.2582869 -0.2354039 -0.0846280 -0.0828127 0.1796923 0.1860033 0.4010111 0.4407999 0.4971459 0.5001806 0.5019176 0.5028755 0.5050281 0.5073187 0.5238856 0.5251287 0.5586746 0.5628911 0.7841046 0.7864579 0.8497319 0.8525043 0.8684094 0.8813685 0.9923057 1.0007686 1.0092032 1.0364295 1.0837022 1.1118703 1.1645879 1.1783531 1.3260087 1.3461742 1.4011112 1.4091764 1.4429749 1.4550611 1.5813968 1.6219856 1.6236472 1.6332075 1.6686468 1.6845608 1.6919604 1.7009087 1.8443315 1.8502159 1.8806109 1.8888187 1.9110647 1.9351437 1.9611070 1.9637087 1.9655631 1.9724635 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46185 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140951 -6.5140868 -6.5140729 -6.5140681 -6.5119947 -6.5119936 -6.5116852 -6.5116851 -6.5045912 -6.5045855 -6.5045255 -6.5045087 -5.7619213 -5.7619207 -3.3037051 -3.3037051 -3.2772312 -3.2772304 -3.2565229 -3.2565223 -1.5163007 -1.5161981 -1.5102524 -1.5102089 -1.5084625 -1.5083097 -1.5054644 -1.5053457 -1.5037641 -1.5037233 -1.5023047 -1.5022447 -1.5020503 -1.5019949 -1.5012174 -1.5011240 -1.4993641 -1.4992974 -1.4967296 -1.4966802 -0.2580115 -0.2357140 -0.0845940 -0.0828251 0.1797182 0.1858676 0.4016113 0.4404055 0.4972560 0.5002021 0.5018974 0.5028315 0.5050520 0.5072864 0.5238636 0.5250746 0.5587144 0.5628206 0.7843234 0.7865782 0.8501198 0.8525193 0.8680511 0.8809476 0.9924173 1.0006649 1.0094084 1.0359475 1.0840271 1.1114736 1.1647445 1.1781559 1.3262439 1.3458936 1.4011818 1.4090372 1.4431338 1.4549079 1.5820696 1.6226415 1.6237129 1.6339643 1.6685796 1.6839589 1.6912303 1.7001559 1.8454487 1.8507994 1.8805087 1.8895811 1.9107876 1.9347398 1.9608478 1.9634871 1.9653352 1.9717040 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46285 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140950 -6.5140868 -6.5140729 -6.5140682 -6.5119947 -6.5119936 -6.5116852 -6.5116851 -6.5045912 -6.5045855 -6.5045253 -6.5045089 -5.7619213 -5.7619208 -3.3037051 -3.3037050 -3.2772312 -3.2772304 -3.2565229 -3.2565223 -1.5162996 -1.5161994 -1.5102520 -1.5102094 -1.5084599 -1.5083120 -1.5054626 -1.5053476 -1.5037637 -1.5037243 -1.5023029 -1.5022461 -1.5020501 -1.5019948 -1.5012167 -1.5011244 -1.4993633 -1.4992984 -1.4967285 -1.4966811 -0.2577356 -0.2360236 -0.0845603 -0.0828377 0.1797455 0.1857334 0.4022098 0.4400075 0.4973651 0.5002237 0.5018770 0.5027870 0.5050761 0.5072541 0.5238426 0.5250213 0.5587546 0.5627507 0.7845377 0.7866965 0.8505082 0.8525389 0.8676951 0.8805271 0.9925288 1.0005611 1.0096176 1.0354686 1.0843530 1.1110778 1.1649017 1.1779593 1.3264797 1.3456135 1.4012532 1.4088991 1.4432925 1.4547547 1.5827421 1.6228623 1.6241948 1.6347215 1.6685319 1.6833503 1.6904989 1.6994099 1.8465633 1.8513804 1.8803981 1.8903432 1.9104844 1.9343448 1.9605980 1.9632674 1.9651048 1.9709585 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46386 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140868 -6.5140729 -6.5140682 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045251 -6.5045090 -5.7619213 -5.7619208 -3.3037051 -3.3037050 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162985 -1.5162006 -1.5102516 -1.5102098 -1.5084573 -1.5083143 -1.5054608 -1.5053495 -1.5037633 -1.5037252 -1.5023010 -1.5022475 -1.5020500 -1.5019948 -1.5012161 -1.5011249 -1.4993625 -1.4992993 -1.4967273 -1.4966820 -0.2574592 -0.2363329 -0.0845268 -0.0828506 0.1797743 0.1856005 0.4028067 0.4396059 0.4974731 0.5002453 0.5018563 0.5027419 0.5051006 0.5072218 0.5238224 0.5249689 0.5587950 0.5626811 0.7847475 0.7868128 0.8508972 0.8525629 0.8673413 0.8801070 0.9926404 1.0004571 1.0098308 1.0349930 1.0846798 1.1106829 1.1650593 1.1777632 1.3267161 1.3453340 1.4013254 1.4087620 1.4434510 1.4546016 1.5834140 1.6227797 1.6249614 1.6354790 1.6685037 1.6827347 1.6897663 1.6986711 1.8476754 1.8519588 1.8802790 1.8911051 1.9101551 1.9339582 1.9603575 1.9630498 1.9648723 1.9702275 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46486 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140949 -6.5140869 -6.5140728 -6.5140683 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045250 -6.5045092 -5.7619213 -5.7619208 -3.3037051 -3.3037050 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162973 -1.5162019 -1.5102512 -1.5102102 -1.5084547 -1.5083166 -1.5054591 -1.5053515 -1.5037629 -1.5037261 -1.5022992 -1.5022489 -1.5020498 -1.5019947 -1.5012154 -1.5011253 -1.4993616 -1.4993002 -1.4967262 -1.4966830 -0.2571823 -0.2366417 -0.0844936 -0.0828639 0.1798045 0.1854691 0.4034018 0.4392007 0.4975800 0.5002670 0.5018355 0.5026962 0.5051253 0.5071896 0.5238030 0.5249174 0.5588358 0.5626120 0.7849525 0.7869269 0.8512866 0.8525916 0.8669898 0.8796871 0.9927519 1.0003529 1.0100481 1.0345206 1.0850077 1.1102889 1.1652174 1.1775677 1.3269531 1.3450550 1.4013983 1.4086258 1.4436094 1.4544484 1.5840854 1.6226053 1.6258013 1.6362367 1.6684947 1.6821122 1.6890325 1.6979396 1.8487847 1.8525345 1.8801513 1.8918666 1.9097995 1.9335792 1.9601264 1.9628343 1.9646381 1.9695120 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 96 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)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46586 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140948 -6.5140869 -6.5140728 -6.5140683 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045248 -6.5045094 -5.7619213 -5.7619208 -3.3037051 -3.3037050 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162962 -1.5162031 -1.5102508 -1.5102107 -1.5084521 -1.5083189 -1.5054573 -1.5053534 -1.5037624 -1.5037270 -1.5022973 -1.5022503 -1.5020497 -1.5019947 -1.5012148 -1.5011257 -1.4993608 -1.4993012 -1.4967251 -1.4966839 -0.2569049 -0.2369502 -0.0844607 -0.0828773 0.1798361 0.1853390 0.4039951 0.4387921 0.4976858 0.5002887 0.5018146 0.5026499 0.5051504 0.5071574 0.5237846 0.5248668 0.5588768 0.5625434 0.7851529 0.7870388 0.8516765 0.8526250 0.8666409 0.8792676 0.9928634 1.0002486 1.0102694 1.0340515 1.0853364 1.1098958 1.1653761 1.1773727 1.3271908 1.3447766 1.4014720 1.4084907 1.4437676 1.4542953 1.5847563 1.6223905 1.6266632 1.6369948 1.6685048 1.6814825 1.6882975 1.6972157 1.8498912 1.8531074 1.8800149 1.8926278 1.9094178 1.9332070 1.9599048 1.9626210 1.9644026 1.9688127 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46687 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140947 -6.5140870 -6.5140728 -6.5140684 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045246 -6.5045095 -5.7619213 -5.7619208 -3.3037052 -3.3037050 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162951 -1.5162044 -1.5102504 -1.5102111 -1.5084495 -1.5083212 -1.5054555 -1.5053553 -1.5037620 -1.5037279 -1.5022955 -1.5022517 -1.5020495 -1.5019947 -1.5012141 -1.5011262 -1.4993600 -1.4993021 -1.4967240 -1.4966848 -0.2566270 -0.2372583 -0.0844280 -0.0828911 0.1798692 0.1852104 0.4045867 0.4383798 0.4977905 0.5003105 0.5017934 0.5026030 0.5051756 0.5071252 0.5237670 0.5248171 0.5589182 0.5624752 0.7853485 0.7871483 0.8520670 0.8526630 0.8662944 0.8788485 0.9929748 1.0001441 1.0104947 1.0335856 1.0856661 1.1095037 1.1655352 1.1771784 1.3274291 1.3444987 1.4015464 1.4083565 1.4439256 1.4541421 1.5854266 1.6221490 1.6275339 1.6377531 1.6685337 1.6808456 1.6875614 1.6964994 1.8509948 1.8536775 1.8798698 1.8933886 1.9090103 1.9328408 1.9596925 1.9624101 1.9641662 1.9681303 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46787 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140946 -6.5140870 -6.5140727 -6.5140684 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045245 -6.5045097 -5.7619213 -5.7619208 -3.3037052 -3.3037049 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162940 -1.5162057 -1.5102500 -1.5102115 -1.5084469 -1.5083235 -1.5054538 -1.5053572 -1.5037616 -1.5037287 -1.5022937 -1.5022531 -1.5020494 -1.5019946 -1.5012135 -1.5011266 -1.4993592 -1.4993030 -1.4967228 -1.4966857 -0.2563487 -0.2375659 -0.0843956 -0.0829052 0.1799036 0.1850832 0.4051765 0.4379641 0.4978942 0.5003324 0.5017721 0.5025555 0.5052012 0.5070931 0.5237504 0.5247683 0.5589599 0.5624075 0.7855392 0.7872554 0.8524579 0.8527059 0.8659506 0.8784297 0.9930862 1.0000395 1.0107240 1.0331229 1.0859968 1.1091124 1.1656949 1.1769845 1.3276680 1.3442213 1.4016217 1.4082233 1.4440835 1.4539890 1.5860962 1.6218857 1.6284086 1.6385116 1.6685810 1.6802013 1.6868242 1.6957910 1.8520954 1.8542446 1.8797160 1.8941488 1.9085773 1.9324793 1.9594897 1.9622016 1.9639291 1.9674656 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46888 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140945 -6.5140871 -6.5140727 -6.5140685 -6.5119947 -6.5119935 -6.5116853 -6.5116851 -6.5045912 -6.5045855 -6.5045243 -6.5045098 -5.7619213 -5.7619208 -3.3037052 -3.3037049 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162929 -1.5162069 -1.5102496 -1.5102119 -1.5084443 -1.5083258 -1.5054520 -1.5053591 -1.5037611 -1.5037296 -1.5022918 -1.5022545 -1.5020492 -1.5019946 -1.5012128 -1.5011270 -1.4993584 -1.4993039 -1.4967217 -1.4966866 -0.2560698 -0.2378732 -0.0843635 -0.0829195 0.1799395 0.1849573 0.4057645 0.4375449 0.4979967 0.5003543 0.5017507 0.5025074 0.5052270 0.5070610 0.5237347 0.5247204 0.5590019 0.5623402 0.7857251 0.7873600 0.8527537 0.8528493 0.8656095 0.8780113 0.9931975 0.9999347 1.0109573 1.0326635 1.0863285 1.1087220 1.1658550 1.1767912 1.3279076 1.3439445 1.4016977 1.4080910 1.4442412 1.4538359 1.5867651 1.6216028 1.6292854 1.6392704 1.6686466 1.6795495 1.6860859 1.6950907 1.8531929 1.8548088 1.8795534 1.8949085 1.9081191 1.9321216 1.9592963 1.9619956 1.9636918 1.9668194 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.46988 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140944 -6.5140871 -6.5140727 -6.5140685 -6.5119947 -6.5119934 -6.5116854 -6.5116851 -6.5045912 -6.5045855 -6.5045242 -6.5045100 -5.7619213 -5.7619208 -3.3037052 -3.3037049 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162918 -1.5162082 -1.5102492 -1.5102124 -1.5084417 -1.5083281 -1.5054502 -1.5053611 -1.5037606 -1.5037305 -1.5022900 -1.5022559 -1.5020491 -1.5019946 -1.5012121 -1.5011274 -1.4993576 -1.4993048 -1.4967206 -1.4966875 -0.2557905 -0.2381800 -0.0843316 -0.0829341 0.1799769 0.1848330 0.4063506 0.4371222 0.4980982 0.5003762 0.5017291 0.5024587 0.5052530 0.5070289 0.5237199 0.5246735 0.5590442 0.5622733 0.7859059 0.7874620 0.8528063 0.8532413 0.8652712 0.8775932 0.9933089 0.9998298 1.0111946 1.0322074 1.0866611 1.1083326 1.1660157 1.1765985 1.3281478 1.3436683 1.4017745 1.4079598 1.4443987 1.4536827 1.5874332 1.6213018 1.6301632 1.6400294 1.6687299 1.6788903 1.6853466 1.6943985 1.8542871 1.8553699 1.8793819 1.8956676 1.9076363 1.9317663 1.9591123 1.9617923 1.9634547 1.9661926 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47088 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140943 -6.5140872 -6.5140726 -6.5140686 -6.5119947 -6.5119934 -6.5116854 -6.5116851 -6.5045912 -6.5045855 -6.5045240 -6.5045102 -5.7619212 -5.7619208 -3.3037052 -3.3037049 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162907 -1.5162094 -1.5102488 -1.5102128 -1.5084391 -1.5083304 -1.5054484 -1.5053630 -1.5037602 -1.5037313 -1.5022882 -1.5022573 -1.5020489 -1.5019945 -1.5012115 -1.5011278 -1.4993568 -1.4993057 -1.4967195 -1.4966884 -0.2555106 -0.2384864 -0.0843000 -0.0829490 0.1800156 0.1847100 0.4069348 0.4366961 0.4981987 0.5003982 0.5017074 0.5024093 0.5052792 0.5069969 0.5237060 0.5246275 0.5590868 0.5622069 0.7860818 0.7875613 0.8528639 0.8536337 0.8649357 0.8771754 0.9934201 0.9997247 1.0114358 1.0317545 1.0869946 1.1079440 1.1661768 1.1764064 1.3283886 1.3433926 1.4018521 1.4078295 1.4445561 1.4535296 1.5881005 1.6209837 1.6310415 1.6407886 1.6688306 1.6782235 1.6846063 1.6937146 1.8553781 1.8559277 1.8792017 1.8964259 1.9071295 1.9314121 1.9589378 1.9615916 1.9632179 1.9655858 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47189 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140872 -6.5140726 -6.5140686 -6.5119947 -6.5119934 -6.5116854 -6.5116851 -6.5045912 -6.5045855 -6.5045238 -6.5045103 -5.7619212 -5.7619208 -3.3037053 -3.3037049 -3.2772312 -3.2772305 -3.2565229 -3.2565223 -1.5162895 -1.5162107 -1.5102484 -1.5102132 -1.5084365 -1.5083328 -1.5054467 -1.5053649 -1.5037597 -1.5037322 -1.5022863 -1.5022587 -1.5020488 -1.5019945 -1.5012108 -1.5011283 -1.4993559 -1.4993066 -1.4967184 -1.4966894 -0.2552303 -0.2387925 -0.0842687 -0.0829642 0.1800558 0.1845884 0.4075172 0.4362666 0.4982981 0.5004203 0.5016855 0.5023593 0.5053057 0.5069649 0.5236930 0.5245824 0.5591298 0.5621410 0.7862526 0.7876577 0.8529266 0.8540266 0.8646033 0.8767581 0.9935313 0.9996194 1.0116809 1.0313050 1.0873291 1.1075564 1.1663385 1.1762148 1.3286300 1.3431174 1.4019305 1.4077002 1.4447134 1.4533765 1.5887669 1.6206491 1.6319199 1.6415479 1.6689483 1.6775492 1.6838650 1.6930391 1.8564657 1.8564823 1.8790127 1.8971835 1.9065992 1.9310578 1.9587727 1.9613937 1.9629819 1.9649998 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47289 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140942 -6.5140873 -6.5140726 -6.5140687 -6.5119947 -6.5119934 -6.5116854 -6.5116851 -6.5045911 -6.5045855 -6.5045237 -6.5045105 -5.7619212 -5.7619209 -3.3037053 -3.3037048 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162884 -1.5162119 -1.5102480 -1.5102136 -1.5084339 -1.5083351 -1.5054449 -1.5053668 -1.5037592 -1.5037330 -1.5022845 -1.5022601 -1.5020486 -1.5019945 -1.5012101 -1.5011287 -1.4993551 -1.4993075 -1.4967173 -1.4966903 -0.2549495 -0.2390981 -0.0842377 -0.0829796 0.1800974 0.1844682 0.4080976 0.4358336 0.4983964 0.5004424 0.5016636 0.5023087 0.5053323 0.5069330 0.5236810 0.5245384 0.5591731 0.5620755 0.7864183 0.7877513 0.8529943 0.8544200 0.8642739 0.8763411 0.9936425 0.9995140 1.0119299 1.0308587 1.0876646 1.1071696 1.1665007 1.1760237 1.3288721 1.3428428 1.4020097 1.4075719 1.4448705 1.4532234 1.5894324 1.6202988 1.6327981 1.6423075 1.6690827 1.6768674 1.6831228 1.6923721 1.8570336 1.8575498 1.8788148 1.8979401 1.9060462 1.9307019 1.9586169 1.9611988 1.9627471 1.9644354 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47390 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140941 -6.5140873 -6.5140725 -6.5140687 -6.5119947 -6.5119934 -6.5116854 -6.5116850 -6.5045911 -6.5045855 -6.5045235 -6.5045107 -5.7619212 -5.7619209 -3.3037053 -3.3037048 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162873 -1.5162132 -1.5102475 -1.5102141 -1.5084313 -1.5083374 -1.5054431 -1.5053687 -1.5037587 -1.5037338 -1.5022827 -1.5022615 -1.5020485 -1.5019944 -1.5012094 -1.5011291 -1.4993543 -1.4993084 -1.4967162 -1.4966912 -0.2546682 -0.2394033 -0.0842069 -0.0829954 0.1801404 0.1843495 0.4086761 0.4353973 0.4984936 0.5004645 0.5016416 0.5022574 0.5053592 0.5069011 0.5236699 0.5244953 0.5592167 0.5620105 0.7865788 0.7878419 0.8530671 0.8548139 0.8639476 0.8759244 0.9937536 0.9994085 1.0121828 1.0304157 1.0880010 1.1067838 1.1666633 1.1758332 1.3291148 1.3425687 1.4020897 1.4074445 1.4450275 1.4530702 1.5900969 1.6199334 1.6336760 1.6430672 1.6692332 1.6761779 1.6823796 1.6917136 1.8575814 1.8586303 1.8786081 1.8986957 1.9054712 1.9303432 1.9584705 1.9610069 1.9625136 1.9638932 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47490 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140940 -6.5140874 -6.5140725 -6.5140688 -6.5119947 -6.5119934 -6.5116854 -6.5116850 -6.5045911 -6.5045855 -6.5045234 -6.5045108 -5.7619212 -5.7619209 -3.3037053 -3.3037048 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162862 -1.5162144 -1.5102471 -1.5102145 -1.5084287 -1.5083397 -1.5054413 -1.5053706 -1.5037582 -1.5037347 -1.5022809 -1.5022630 -1.5020484 -1.5019944 -1.5012087 -1.5011295 -1.4993535 -1.4993093 -1.4967151 -1.4966921 -0.2543865 -0.2397080 -0.0841764 -0.0830114 0.1801849 0.1842322 0.4092526 0.4349576 0.4985899 0.5004867 0.5016194 0.5022055 0.5053863 0.5068692 0.5236598 0.5244531 0.5592607 0.5619460 0.7867342 0.7879294 0.8531451 0.8552082 0.8636246 0.8755082 0.9938646 0.9993028 1.0124397 1.0299761 1.0883384 1.1063989 1.1668265 1.1756433 1.3293581 1.3422952 1.4021705 1.4073181 1.4451843 1.4529171 1.5907603 1.6195534 1.6345534 1.6438271 1.6693994 1.6754810 1.6816356 1.6910636 1.8581256 1.8597070 1.8783926 1.8994503 1.9048748 1.9299802 1.9583334 1.9608181 1.9622818 1.9633739 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47590 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140939 -6.5140874 -6.5140725 -6.5140688 -6.5119947 -6.5119933 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045232 -6.5045110 -5.7619212 -5.7619209 -3.3037053 -3.3037048 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162850 -1.5162157 -1.5102467 -1.5102149 -1.5084261 -1.5083420 -1.5054395 -1.5053726 -1.5037577 -1.5037355 -1.5022791 -1.5022644 -1.5020482 -1.5019944 -1.5012080 -1.5011299 -1.4993526 -1.4993102 -1.4967140 -1.4966931 -0.2541042 -0.2400124 -0.0841462 -0.0830277 0.1802307 0.1841163 0.4098271 0.4345146 0.4986850 0.5005089 0.5015972 0.5021529 0.5054135 0.5068374 0.5236506 0.5244120 0.5593050 0.5618818 0.7868843 0.7880138 0.8532282 0.8556031 0.8633049 0.8750923 0.9939756 0.9991969 1.0127004 1.0295398 1.0886767 1.1060149 1.1669902 1.1754538 1.3296021 1.3420223 1.4022521 1.4071927 1.4453410 1.4527639 1.5914225 1.6191594 1.6354302 1.6445871 1.6695810 1.6747767 1.6808907 1.6904223 1.8586662 1.8607799 1.8781683 1.9002036 1.9042580 1.9296116 1.9582056 1.9606326 1.9620522 1.9628781 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47691 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140938 -6.5140875 -6.5140724 -6.5140689 -6.5119947 -6.5119933 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045230 -6.5045111 -5.7619212 -5.7619209 -3.3037053 -3.3037047 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162839 -1.5162169 -1.5102463 -1.5102153 -1.5084235 -1.5083443 -1.5054377 -1.5053745 -1.5037572 -1.5037363 -1.5022773 -1.5022658 -1.5020481 -1.5019944 -1.5012073 -1.5011303 -1.4993518 -1.4993111 -1.4967130 -1.4966940 -0.2538215 -0.2403164 -0.0841162 -0.0830443 0.1802781 0.1840018 0.4103995 0.4340683 0.4987792 0.5005312 0.5015749 0.5020997 0.5054410 0.5068056 0.5236424 0.5243718 0.5593496 0.5618182 0.7870291 0.7880949 0.8533167 0.8559984 0.8629886 0.8746768 0.9940866 0.9990910 1.0129649 1.0291068 1.0890160 1.1056319 1.1671544 1.1752650 1.3298466 1.3417499 1.4023346 1.4070682 1.4454976 1.4526107 1.5920836 1.6187519 1.6363063 1.6453473 1.6697773 1.6740650 1.6801450 1.6897896 1.8592030 1.8618489 1.8779353 1.9009556 1.9036213 1.9292362 1.9580869 1.9604504 1.9618249 1.9624064 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47791 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140937 -6.5140875 -6.5140724 -6.5140689 -6.5119947 -6.5119933 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045229 -6.5045113 -5.7619212 -5.7619209 -3.3037054 -3.3037047 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162827 -1.5162182 -1.5102459 -1.5102157 -1.5084209 -1.5083466 -1.5054359 -1.5053764 -1.5037567 -1.5037371 -1.5022755 -1.5022672 -1.5020479 -1.5019943 -1.5012066 -1.5011306 -1.4993510 -1.4993120 -1.4967119 -1.4966949 -0.2535383 -0.2406199 -0.0840865 -0.0830612 0.1803268 0.1838887 0.4109699 0.4336187 0.4988723 0.5005535 0.5015525 0.5020457 0.5054686 0.5067739 0.5236352 0.5243326 0.5593946 0.5617550 0.7871686 0.7881726 0.8534104 0.8563942 0.8626757 0.8742616 0.9941974 0.9989848 1.0132333 1.0286772 1.0893563 1.1052497 1.1673191 1.1750767 1.3300918 1.3414781 1.4024178 1.4069447 1.4456540 1.4524575 1.5927433 1.6183314 1.6371817 1.6461075 1.6699881 1.6733460 1.6793984 1.6891654 1.8597360 1.8629138 1.8776935 1.9017060 1.9029655 1.9288529 1.9579774 1.9602716 1.9616004 1.9619591 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47892 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140876 -6.5140724 -6.5140690 -6.5119947 -6.5119933 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045227 -6.5045115 -5.7619212 -5.7619209 -3.3037054 -3.3037047 -3.2772312 -3.2772305 -3.2565229 -3.2565222 -1.5162816 -1.5162194 -1.5102455 -1.5102161 -1.5084183 -1.5083489 -1.5054342 -1.5053783 -1.5037562 -1.5037379 -1.5022737 -1.5022687 -1.5020478 -1.5019943 -1.5012059 -1.5011310 -1.4993501 -1.4993129 -1.4967108 -1.4966959 -0.2532546 -0.2409230 -0.0840571 -0.0830784 0.1803770 0.1837771 0.4115382 0.4331658 0.4989644 0.5005759 0.5015300 0.5019911 0.5054964 0.5067422 0.5236289 0.5242945 0.5594399 0.5616922 0.7873028 0.7882470 0.8535094 0.8567905 0.8623665 0.8738468 0.9943083 0.9988785 1.0135056 1.0282509 1.0896974 1.1048684 1.1674843 1.1748889 1.3303376 1.3412068 1.4025019 1.4068221 1.4458103 1.4523043 1.5934017 1.6178985 1.6380562 1.6468678 1.6702129 1.6726199 1.6786511 1.6885499 1.8602651 1.8639745 1.8774431 1.9022915 1.9024549 1.9284605 1.9578770 1.9600965 1.9613789 1.9615367 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.47992 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140936 -6.5140876 -6.5140723 -6.5140690 -6.5119947 -6.5119933 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045225 -6.5045116 -5.7619212 -5.7619209 -3.3037054 -3.3037047 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162805 -1.5162206 -1.5102450 -1.5102166 -1.5084157 -1.5083512 -1.5054324 -1.5053802 -1.5037556 -1.5037387 -1.5022719 -1.5022701 -1.5020477 -1.5019943 -1.5012052 -1.5011314 -1.4993493 -1.4993137 -1.4967097 -1.4966968 -0.2529704 -0.2412257 -0.0840280 -0.0830958 0.1804286 0.1836668 0.4121044 0.4327097 0.4990554 0.5005983 0.5015075 0.5019358 0.5055243 0.5067106 0.5236236 0.5242573 0.5594855 0.5616299 0.7874316 0.7883177 0.8536137 0.8571873 0.8620609 0.8734324 0.9944190 0.9987721 1.0137816 1.0278280 1.0900396 1.1044881 1.1676500 1.1747017 1.3305840 1.3409361 1.4025868 1.4067005 1.4459665 1.4521511 1.5940586 1.6174536 1.6389298 1.6476282 1.6704511 1.6718869 1.6779031 1.6879428 1.8607900 1.8650309 1.8771840 1.9015998 1.9032019 1.9280580 1.9577855 1.9599250 1.9611395 1.9611609 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48092 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140935 -6.5140877 -6.5140723 -6.5140691 -6.5119946 -6.5119932 -6.5116855 -6.5116850 -6.5045911 -6.5045855 -6.5045224 -6.5045118 -5.7619211 -5.7619209 -3.3037054 -3.3037047 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162793 -1.5162219 -1.5102446 -1.5102170 -1.5084131 -1.5083535 -1.5054306 -1.5053821 -1.5037551 -1.5037395 -1.5022716 -1.5022701 -1.5020475 -1.5019943 -1.5012045 -1.5011318 -1.4993485 -1.4993146 -1.4967087 -1.4966978 -0.2526858 -0.2415279 -0.0839991 -0.0831136 0.1804816 0.1835580 0.4126685 0.4322503 0.4991455 0.5006207 0.5014849 0.5018797 0.5055524 0.5066790 0.5236193 0.5242212 0.5595316 0.5615680 0.7875551 0.7883849 0.8537234 0.8575845 0.8617591 0.8730184 0.9945297 0.9986656 1.0140615 1.0274085 1.0903826 1.1041087 1.1678162 1.1745150 1.3308310 1.3406659 1.4026725 1.4065799 1.4461225 1.4519978 1.5947140 1.6169972 1.6398024 1.6483887 1.6707025 1.6711469 1.6771543 1.6873443 1.8613109 1.8660828 1.8769163 1.9008913 1.9039470 1.9276446 1.9577030 1.9597574 1.9607676 1.9609466 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48193 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140934 -6.5140877 -6.5140722 -6.5140691 -6.5119946 -6.5119932 -6.5116856 -6.5116850 -6.5045911 -6.5045855 -6.5045222 -6.5045120 -5.7619211 -5.7619209 -3.3037054 -3.3037046 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162782 -1.5162231 -1.5102442 -1.5102174 -1.5084104 -1.5083558 -1.5054288 -1.5053840 -1.5037545 -1.5037402 -1.5022730 -1.5022683 -1.5020474 -1.5019943 -1.5012038 -1.5011322 -1.4993476 -1.4993155 -1.4967076 -1.4966987 -0.2524006 -0.2418298 -0.0839706 -0.0831316 0.1805361 0.1834507 0.4132304 0.4317878 0.4992345 0.5006432 0.5014623 0.5018230 0.5055807 0.5066475 0.5236160 0.5241860 0.5595779 0.5615066 0.7876731 0.7884484 0.8538385 0.8579822 0.8614610 0.8726048 0.9946403 0.9985589 1.0143452 1.0269924 1.0907267 1.1037302 1.1679829 1.1743289 1.3310787 1.3403964 1.4027591 1.4064602 1.4462784 1.4518446 1.5953678 1.6165298 1.6406739 1.6491492 1.6704003 1.6709666 1.6764048 1.6867542 1.8618274 1.8671302 1.8766402 1.9001665 1.9046900 1.9272196 1.9576293 1.9595937 1.9604213 1.9607366 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48293 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140933 -6.5140878 -6.5140722 -6.5140692 -6.5119946 -6.5119932 -6.5116856 -6.5116850 -6.5045911 -6.5045855 -6.5045220 -6.5045121 -5.7619211 -5.7619209 -3.3037055 -3.3037046 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162770 -1.5162243 -1.5102438 -1.5102178 -1.5084078 -1.5083581 -1.5054270 -1.5053859 -1.5037540 -1.5037410 -1.5022745 -1.5022665 -1.5020473 -1.5019943 -1.5012031 -1.5011325 -1.4993468 -1.4993163 -1.4967065 -1.4966996 -0.2521150 -0.2421312 -0.0839423 -0.0831499 0.1805920 0.1833447 0.4137901 0.4313220 0.4993225 0.5006657 0.5014396 0.5017655 0.5056091 0.5066160 0.5236137 0.5241519 0.5596247 0.5614457 0.7877857 0.7885081 0.8539589 0.8583804 0.8611669 0.8721916 0.9947508 0.9984521 1.0146326 1.0265797 1.0910716 1.1033526 1.1681502 1.1741433 1.3313270 1.3401274 1.4028465 1.4063414 1.4464343 1.4516912 1.5960198 1.6160519 1.6415442 1.6499097 1.6696472 1.6712429 1.6756547 1.6861725 1.8623396 1.8681729 1.8763555 1.8994262 1.9054306 1.9267821 1.9575644 1.9594340 1.9601004 1.9605310 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48394 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140932 -6.5140878 -6.5140722 -6.5140692 -6.5119946 -6.5119932 -6.5116856 -6.5116850 -6.5045911 -6.5045855 -6.5045219 -6.5045123 -5.7619211 -5.7619210 -3.3037055 -3.3037046 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162759 -1.5162256 -1.5102434 -1.5102182 -1.5084052 -1.5083604 -1.5054252 -1.5053878 -1.5037534 -1.5037417 -1.5022759 -1.5022647 -1.5020472 -1.5019942 -1.5012024 -1.5011329 -1.4993460 -1.4993172 -1.4967055 -1.4967006 -0.2518290 -0.2424322 -0.0839143 -0.0831685 0.1806493 0.1832402 0.4143476 0.4308532 0.4994096 0.5006883 0.5014169 0.5017073 0.5056376 0.5065845 0.5236124 0.5241189 0.5596717 0.5613851 0.7878929 0.7885639 0.8540848 0.8587790 0.8608768 0.8717788 0.9948613 0.9983451 1.0149238 1.0261703 1.0914175 1.1029759 1.1683179 1.1739582 1.3315758 1.3398589 1.4029348 1.4062236 1.4465899 1.4515379 1.5966700 1.6155640 1.6424133 1.6506703 1.6688877 1.6715312 1.6749039 1.6855992 1.8628473 1.8692107 1.8760625 1.8986709 1.9061687 1.9263319 1.9575081 1.9592785 1.9598050 1.9603304 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48494 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140931 -6.5140879 -6.5140721 -6.5140693 -6.5119946 -6.5119932 -6.5116856 -6.5116850 -6.5045911 -6.5045855 -6.5045217 -6.5045124 -5.7619211 -5.7619210 -3.3037055 -3.3037046 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162747 -1.5162268 -1.5102429 -1.5102186 -1.5084026 -1.5083627 -1.5054234 -1.5053898 -1.5037528 -1.5037425 -1.5022774 -1.5022629 -1.5020470 -1.5019942 -1.5012016 -1.5011332 -1.4993451 -1.4993181 -1.4967044 -1.4967015 -0.2515424 -0.2427327 -0.0838865 -0.0831874 0.1807081 0.1831371 0.4149029 0.4303812 0.4994956 0.5007109 0.5013941 0.5016483 0.5056663 0.5065532 0.5236121 0.5240868 0.5597192 0.5613251 0.7879946 0.7886157 0.8542161 0.8591781 0.8605907 0.8713663 0.9949716 0.9982380 1.0152188 1.0257644 1.0917644 1.1026002 1.1684862 1.1737737 1.3318253 1.3395911 1.4030239 1.4061067 1.4467455 1.4513845 1.5973183 1.6150664 1.6432811 1.6514308 1.6681222 1.6718310 1.6741524 1.6850340 1.8633504 1.8702435 1.8757612 1.8979013 1.9069040 1.9258684 1.9574604 1.9591273 1.9595348 1.9601351 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48594 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140930 -6.5140879 -6.5140721 -6.5140693 -6.5119946 -6.5119932 -6.5116856 -6.5116850 -6.5045910 -6.5045855 -6.5045215 -6.5045126 -5.7619211 -5.7619210 -3.3037055 -3.3037046 -3.2772312 -3.2772305 -3.2565230 -3.2565222 -1.5162736 -1.5162280 -1.5102425 -1.5102190 -1.5084000 -1.5083650 -1.5054216 -1.5053917 -1.5037522 -1.5037432 -1.5022788 -1.5022612 -1.5020469 -1.5019942 -1.5012009 -1.5011336 -1.4993443 -1.4993189 -1.4967033 -1.4967025 -0.2512554 -0.2430328 -0.0838591 -0.0832066 0.1807683 0.1830354 0.4154559 0.4299061 0.4995807 0.5007335 0.5013713 0.5015886 0.5056951 0.5065218 0.5236128 0.5240558 0.5597670 0.5612654 0.7880909 0.7886635 0.8543529 0.8595777 0.8603088 0.8709543 0.9950819 0.9981308 1.0155175 1.0253619 1.0921122 1.1022254 1.1686550 1.1735898 1.3320754 1.3393238 1.4031138 1.4059908 1.4469010 1.4512311 1.5979645 1.6145596 1.6441476 1.6521914 1.6673507 1.6721420 1.6734004 1.6844770 1.8638488 1.8712712 1.8754517 1.8971179 1.9076362 1.9253914 1.9574211 1.9589806 1.9592895 1.9599456 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48695 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140930 -6.5140880 -6.5140720 -6.5140694 -6.5119946 -6.5119931 -6.5116856 -6.5116850 -6.5045910 -6.5045855 -6.5045214 -6.5045128 -5.7619211 -5.7619210 -3.3037055 -3.3037045 -3.2772312 -3.2772305 -3.2565230 -3.2565221 -1.5162724 -1.5162292 -1.5102421 -1.5102194 -1.5083973 -1.5083673 -1.5054198 -1.5053936 -1.5037516 -1.5037439 -1.5022803 -1.5022594 -1.5020468 -1.5019942 -1.5012002 -1.5011339 -1.4993434 -1.4993198 -1.4967034 -1.4967023 -0.2509679 -0.2433325 -0.0838319 -0.0832260 0.1808299 0.1829351 0.4160065 0.4294280 0.4996647 0.5007562 0.5013484 0.5015282 0.5057241 0.5064906 0.5236146 0.5240258 0.5598152 0.5612063 0.7881817 0.7887072 0.8544950 0.8599777 0.8600311 0.8705426 0.9951921 0.9980234 1.0158200 1.0249629 1.0924609 1.1018515 1.1688243 1.1734063 1.3323261 1.3390571 1.4032046 1.4058758 1.4470564 1.4510777 1.5986086 1.6140440 1.6450126 1.6529519 1.6665734 1.6724638 1.6726478 1.6839281 1.8643423 1.8722936 1.8751341 1.8963213 1.9083653 1.9249007 1.9573901 1.9588384 1.9590689 1.9597623 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48795 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140929 -6.5140881 -6.5140720 -6.5140694 -6.5119946 -6.5119931 -6.5116857 -6.5116850 -6.5045910 -6.5045855 -6.5045212 -6.5045129 -5.7619211 -5.7619210 -3.3037056 -3.3037045 -3.2772312 -3.2772305 -3.2565230 -3.2565221 -1.5162712 -1.5162304 -1.5102416 -1.5102198 -1.5083947 -1.5083696 -1.5054180 -1.5053955 -1.5037510 -1.5037447 -1.5022818 -1.5022576 -1.5020467 -1.5019942 -1.5011994 -1.5011343 -1.4993426 -1.4993206 -1.4967044 -1.4967012 -0.2506800 -0.2436318 -0.0838050 -0.0832458 0.1808930 0.1828363 0.4165549 0.4289468 0.4997478 0.5007789 0.5013256 0.5014670 0.5057532 0.5064594 0.5236173 0.5239969 0.5598638 0.5611475 0.7882671 0.7887467 0.8546426 0.8597578 0.8603782 0.8701314 0.9953023 0.9979159 1.0161262 1.0245673 1.0928106 1.1014785 1.1689941 1.1732234 1.3325774 1.3387909 1.4032963 1.4057618 1.4472116 1.4509242 1.5992505 1.6135201 1.6458760 1.6537123 1.6657906 1.6718946 1.6727961 1.6833872 1.8648309 1.8733106 1.8748084 1.8955120 1.9090907 1.9243963 1.9573674 1.9587009 1.9588724 1.9595857 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 96 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)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48896 0.00000 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140928 -6.5140881 -6.5140720 -6.5140695 -6.5119946 -6.5119931 -6.5116857 -6.5116850 -6.5045910 -6.5045855 -6.5045210 -6.5045131 -5.7619211 -5.7619210 -3.3037056 -3.3037045 -3.2772312 -3.2772306 -3.2565230 -3.2565221 -1.5162701 -1.5162317 -1.5102412 -1.5102202 -1.5083921 -1.5083719 -1.5054162 -1.5053974 -1.5037504 -1.5037454 -1.5022832 -1.5022559 -1.5020466 -1.5019942 -1.5011987 -1.5011346 -1.4993417 -1.4993215 -1.4967054 -1.4967002 -0.2503916 -0.2439306 -0.0837784 -0.0832658 0.1809575 0.1827389 0.4171009 0.4284626 0.4998300 0.5008016 0.5013027 0.5014050 0.5057824 0.5064282 0.5236211 0.5239690 0.5599127 0.5610892 0.7883471 0.7887819 0.8547957 0.8594887 0.8607791 0.8697205 0.9954123 0.9978083 1.0164360 1.0241751 1.0931613 1.1011064 1.1691644 1.1730411 1.3328294 1.3385253 1.4033888 1.4056487 1.4473668 1.4507707 1.5998899 1.6129881 1.6467378 1.6544727 1.6650026 1.6711409 1.6731386 1.6828543 1.8653145 1.8743220 1.8744748 1.8946905 1.9098124 1.9238783 1.9573528 1.9585683 1.9586995 1.9594162 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.48996 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140880 -6.5140840 -6.5140709 -6.5140682 -6.5119870 -6.5119861 -6.5116856 -6.5116849 -6.5045869 -6.5045838 -6.5045196 -6.5045132 -5.7619211 -5.7619209 -3.3037048 -3.3037044 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162499 -1.5162280 -1.5102289 -1.5102161 -1.5083262 -1.5082751 -1.5054127 -1.5053924 -1.5037415 -1.5037289 -1.5022802 -1.5022380 -1.5019959 -1.5019605 -1.5011336 -1.5011047 -1.4993328 -1.4993116 -1.4966800 -1.4966111 -0.2501027 -0.2442289 -0.0837516 -0.0832849 0.1810240 0.1826432 0.4176460 0.4279755 0.4999132 0.5008272 0.5012830 0.5013454 0.5058122 0.5064058 0.5236261 0.5239427 0.5599621 0.5610313 0.7884217 0.7888150 0.8549554 0.8592252 0.8611925 0.8693106 0.9955225 0.9977008 1.0167566 1.0237872 1.0935129 1.1007364 1.1693353 1.1728599 1.3330826 1.3382604 1.4034832 1.4055368 1.4475247 1.4506232 1.6005296 1.6124560 1.6476025 1.6552330 1.6642138 1.6704278 1.6734926 1.6823328 1.8657936 1.8741359 1.8753567 1.8938808 1.9105513 1.9233789 1.9574329 1.9585942 1.9587350 1.9592638 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 96 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49096 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140879 -6.5140841 -6.5140708 -6.5140683 -6.5119870 -6.5119861 -6.5116856 -6.5116849 -6.5045869 -6.5045838 -6.5045194 -6.5045134 -5.7619211 -5.7619209 -3.3037049 -3.3037044 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162487 -1.5162292 -1.5102284 -1.5102165 -1.5083237 -1.5082775 -1.5054109 -1.5053944 -1.5037408 -1.5037296 -1.5022817 -1.5022362 -1.5019959 -1.5019604 -1.5011332 -1.5011050 -1.4993320 -1.4993125 -1.4966790 -1.4966121 -0.2498133 -0.2445269 -0.0837255 -0.0833055 0.1810913 0.1825487 0.4181872 0.4274853 0.4999934 0.5008500 0.5012601 0.5012818 0.5058417 0.5063748 0.5236320 0.5239170 0.5600118 0.5609739 0.7884909 0.7888414 0.8551192 0.8589651 0.8615944 0.8689005 0.9956323 0.9975930 1.0170738 1.0234019 1.0938654 1.1003662 1.1695067 1.1726786 1.3333358 1.3379960 1.4035775 1.4054256 1.4476797 1.4504696 1.6011638 1.6119092 1.6484608 1.6559932 1.6634156 1.6696730 1.6738545 1.6818157 1.8662665 1.8737865 1.8763561 1.8930364 1.9112643 1.9228350 1.9574347 1.9584649 1.9586115 1.9591106 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49197 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140878 -6.5140841 -6.5140708 -6.5140683 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045838 -6.5045192 -6.5045136 -5.7619210 -5.7619209 -3.3037049 -3.3037043 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162475 -1.5162305 -1.5102280 -1.5102169 -1.5083212 -1.5082799 -1.5054091 -1.5053963 -1.5037402 -1.5037304 -1.5022832 -1.5022344 -1.5019959 -1.5019603 -1.5011327 -1.5011053 -1.4993311 -1.4993135 -1.4966780 -1.4966131 -0.2495235 -0.2448244 -0.0836998 -0.0833264 0.1811601 0.1824555 0.4187259 0.4269923 0.5000727 0.5008727 0.5012174 0.5012371 0.5058712 0.5063438 0.5236388 0.5238922 0.5600619 0.5609169 0.7885546 0.7888633 0.8552885 0.8587097 0.8619967 0.8684909 0.9957421 0.9974850 1.0173947 1.0230202 1.0942188 1.0999969 1.1696786 1.1724978 1.3335895 1.3377321 1.4036726 1.4053152 1.4478345 1.4503159 1.6017952 1.6113554 1.6493171 1.6567533 1.6626127 1.6689177 1.6742259 1.6813064 1.8667340 1.8734296 1.8773495 1.8921811 1.9119725 1.9222782 1.9574442 1.9583572 1.9584932 1.9589661 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49297 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140878 -6.5140842 -6.5140708 -6.5140683 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045839 -6.5045191 -6.5045137 -5.7619210 -5.7619210 -3.3037049 -3.3037043 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162464 -1.5162317 -1.5102276 -1.5102173 -1.5083187 -1.5082823 -1.5054073 -1.5053982 -1.5037396 -1.5037312 -1.5022847 -1.5022326 -1.5019960 -1.5019603 -1.5011322 -1.5011056 -1.4993302 -1.4993144 -1.4966770 -1.4966141 -0.2492332 -0.2451214 -0.0836743 -0.0833476 0.1812304 0.1823639 0.4192622 0.4264963 0.5001510 0.5008956 0.5011522 0.5012142 0.5059008 0.5063129 0.5236468 0.5238685 0.5601123 0.5608603 0.7886130 0.7888806 0.8554631 0.8584588 0.8623994 0.8680817 0.9958518 0.9973769 1.0177193 1.0226420 1.0945732 1.0996285 1.1698509 1.1723176 1.3338438 1.3374689 1.4037686 1.4052058 1.4479893 1.4501622 1.6024236 1.6107950 1.6501714 1.6575132 1.6618053 1.6681619 1.6746064 1.6808049 1.8671959 1.8730651 1.8783365 1.8913153 1.9126754 1.9217086 1.9574613 1.9582706 1.9583802 1.9588309 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 96 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49398 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140842 -6.5140707 -6.5140684 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045839 -6.5045189 -6.5045139 -5.7619210 -5.7619210 -3.3037049 -3.3037043 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162452 -1.5162330 -1.5102271 -1.5102176 -1.5083162 -1.5082848 -1.5054054 -1.5054001 -1.5037389 -1.5037319 -1.5022861 -1.5022308 -1.5019960 -1.5019602 -1.5011318 -1.5011059 -1.4993293 -1.4993153 -1.4966760 -1.4966151 -0.2489425 -0.2454180 -0.0836491 -0.0833691 0.1813020 0.1822736 0.4197960 0.4259974 0.5002284 0.5009184 0.5010862 0.5011912 0.5059306 0.5062821 0.5236557 0.5238459 0.5601632 0.5608041 0.7886660 0.7888933 0.8556431 0.8582127 0.8628026 0.8676729 0.9959614 0.9972687 1.0180475 1.0222672 1.0949285 1.0992611 1.1700238 1.1721379 1.3340988 1.3372062 1.4038654 1.4050973 1.4481440 1.4500084 1.6030489 1.6102284 1.6510236 1.6582730 1.6609936 1.6674058 1.6749959 1.6803110 1.8676522 1.8726933 1.8793171 1.8904393 1.9133727 1.9211268 1.9574859 1.9582043 1.9582727 1.9587057 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49498 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140877 -6.5140843 -6.5140707 -6.5140684 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045839 -6.5045187 -6.5045140 -5.7619210 -5.7619210 -3.3037049 -3.3037043 -3.2772307 -3.2772305 -3.2565223 -3.2565219 -1.5162441 -1.5162342 -1.5102267 -1.5102180 -1.5083136 -1.5082872 -1.5054036 -1.5054021 -1.5037383 -1.5037327 -1.5022876 -1.5022291 -1.5019960 -1.5019601 -1.5011313 -1.5011062 -1.4993284 -1.4993163 -1.4966750 -1.4966161 -0.2486513 -0.2457142 -0.0836242 -0.0833908 0.1813751 0.1821848 0.4203273 0.4254957 0.5003049 0.5009413 0.5010194 0.5011682 0.5059604 0.5062514 0.5236657 0.5238243 0.5602144 0.5607484 0.7887137 0.7889012 0.8558284 0.8579714 0.8632062 0.8672645 0.9960709 0.9971603 1.0183794 1.0218960 1.0952848 1.0988946 1.1701973 1.1719587 1.3343543 1.3369442 1.4039632 1.4049897 1.4482986 1.4498546 1.6036710 1.6096557 1.6518735 1.6590326 1.6601778 1.6666492 1.6753941 1.6798249 1.8681026 1.8723142 1.8802910 1.8895536 1.9140641 1.9205331 1.9575178 1.9581575 1.9581709 1.9585909 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 96 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49598 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140876 -6.5140843 -6.5140707 -6.5140684 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045839 -6.5045186 -6.5045142 -5.7619210 -5.7619210 -3.3037050 -3.3037042 -3.2772307 -3.2772306 -3.2565223 -3.2565219 -1.5162429 -1.5162354 -1.5102263 -1.5102184 -1.5083111 -1.5082896 -1.5054040 -1.5054018 -1.5037376 -1.5037334 -1.5022892 -1.5022273 -1.5019961 -1.5019601 -1.5011308 -1.5011065 -1.4993275 -1.4993172 -1.4966739 -1.4966171 -0.2483596 -0.2460099 -0.0835996 -0.0834129 0.1814496 0.1820973 0.4208561 0.4249911 0.5003805 0.5009517 0.5009642 0.5011453 0.5059903 0.5062207 0.5236768 0.5238038 0.5602661 0.5606931 0.7887561 0.7889044 0.8560190 0.8577349 0.8636103 0.8668566 0.9961803 0.9970519 1.0187149 1.0215283 1.0956420 1.0985290 1.1703712 1.1717801 1.3346104 1.3366827 1.4040618 1.4048831 1.4484531 1.4497007 1.6042896 1.6090773 1.6527209 1.6593581 1.6597921 1.6658922 1.6758009 1.6793465 1.8685471 1.8719279 1.8812581 1.8886583 1.9147489 1.9199280 1.9575569 1.9580749 1.9581293 1.9584873 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 96 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)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49699 0.00000 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140875 -6.5140844 -6.5140707 -6.5140685 -6.5119870 -6.5119861 -6.5116857 -6.5116849 -6.5045869 -6.5045839 -6.5045184 -6.5045144 -5.7619210 -5.7619210 -3.3037050 -3.3037042 -3.2772307 -3.2772306 -3.2565223 -3.2565219 -1.5162417 -1.5162367 -1.5102258 -1.5102188 -1.5083086 -1.5082920 -1.5054059 -1.5053999 -1.5037370 -1.5037341 -1.5022907 -1.5022255 -1.5019961 -1.5019600 -1.5011303 -1.5011068 -1.4993266 -1.4993181 -1.4966729 -1.4966181 -0.2480675 -0.2463052 -0.0835753 -0.0834352 0.1815256 0.1820114 0.4213822 0.4244838 0.5004551 0.5008832 0.5009871 0.5011223 0.5060204 0.5061901 0.5236889 0.5237844 0.5603181 0.5606382 0.7887933 0.7889027 0.8562149 0.8575034 0.8640148 0.8664491 0.9962896 0.9969433 1.0190541 1.0211641 1.0960001 1.0981643 1.1705456 1.1716019 1.3348672 1.3364218 1.4041613 1.4047773 1.4486075 1.4495468 1.6049045 1.6084935 1.6535659 1.6585347 1.6605513 1.6651349 1.6762161 1.6788758 1.8689856 1.8715346 1.8822180 1.8877540 1.9154269 1.9193120 1.9576031 1.9579848 1.9581190 1.9583956 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49799 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140844 -6.5140686 -6.5140685 -6.5119842 -6.5119842 -6.5116843 -6.5116843 -6.5045835 -6.5045835 -6.5045136 -6.5045130 -5.7619210 -5.7619209 -3.3037042 -3.3037041 -3.2772304 -3.2772304 -3.2565217 -3.2565217 -1.5162385 -1.5162337 -1.5102008 -1.5101993 -1.5082936 -1.5082836 -1.5053928 -1.5053853 -1.5037362 -1.5037335 -1.5021941 -1.5021875 -1.5019486 -1.5019484 -1.5010824 -1.5010809 -1.4993227 -1.4993190 -1.4966216 -1.4966175 -0.2477748 -0.2466000 -0.0835511 -0.0834578 0.1816030 0.1819269 0.4219076 0.4239752 0.5005290 0.5008152 0.5010100 0.5011018 0.5060509 0.5061723 0.5237051 0.5237682 0.5603706 0.5605844 0.7888252 0.7889018 0.8564213 0.8572773 0.8644200 0.8660441 0.9963989 0.9968347 1.0193969 1.0208038 1.0963612 1.0978069 1.1707208 1.1714259 1.3351274 1.3361628 1.4042749 1.4046854 1.4487800 1.4493967 1.6055178 1.6079201 1.6544176 1.6577574 1.6613443 1.6643779 1.6766477 1.6784219 1.8694830 1.8711500 1.8831762 1.8869095 1.9161033 1.9187012 1.9576929 1.9579715 1.9581560 1.9583333 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.49900 0.00000 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140846 -6.5140844 -6.5140686 -6.5140685 -6.5119842 -6.5119842 -6.5116843 -6.5116843 -6.5045835 -6.5045835 -6.5045135 -6.5045131 -5.7619210 -5.7619210 -3.3037042 -3.3037041 -3.2772304 -3.2772304 -3.2565217 -3.2565217 -1.5162373 -1.5162349 -1.5102005 -1.5101997 -1.5082911 -1.5082861 -1.5053909 -1.5053872 -1.5037355 -1.5037342 -1.5021925 -1.5021891 -1.5019486 -1.5019484 -1.5010820 -1.5010813 -1.4993218 -1.4993199 -1.4966206 -1.4966185 -0.2474818 -0.2468944 -0.0835274 -0.0834807 0.1816818 0.1818438 0.4224285 0.4234623 0.5006019 0.5007450 0.5010329 0.5010788 0.5060812 0.5061419 0.5237193 0.5237508 0.5604234 0.5605303 0.7888520 0.7888902 0.8566276 0.8570556 0.8648254 0.8656375 0.9965080 0.9967259 1.0197433 1.0204467 1.0967212 1.0974440 1.1708963 1.1712489 1.3353854 1.3359030 1.4043762 1.4045815 1.4489343 1.4492426 1.6061250 1.6073263 1.6552571 1.6569272 1.6621031 1.6636199 1.6770793 1.6779665 1.8699095 1.8707431 1.8841214 1.8859884 1.9167658 1.9180652 1.9577527 1.9578922 1.9581778 1.9582673 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00000 0.00000 X MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140845 -6.5140845 -6.5140685 -6.5140685 -6.5119842 -6.5119842 -6.5116843 -6.5116843 -6.5045835 -6.5045835 -6.5045133 -6.5045133 -5.7619210 -5.7619210 -3.3037041 -3.3037041 -3.2772304 -3.2772304 -3.2565217 -3.2565217 -1.5162361 -1.5162361 -1.5102001 -1.5102001 -1.5082886 -1.5082886 -1.5053891 -1.5053891 -1.5037349 -1.5037349 -1.5021908 -1.5021908 -1.5019485 -1.5019485 -1.5010817 -1.5010817 -1.4993209 -1.4993209 -1.4966195 -1.4966195 -0.2471883 -0.2471883 -0.0835039 -0.0835039 0.1817621 0.1817621 0.4229468 0.4229468 0.5006739 0.5006739 0.5010559 0.5010559 0.5061115 0.5061115 0.5237345 0.5237345 0.5604767 0.5604767 0.7888736 0.7888736 0.8568391 0.8568391 0.8652312 0.8652312 0.9966170 0.9966170 1.0200932 1.0200932 1.0970821 1.0970821 1.1710723 1.1710723 1.3356439 1.3356439 1.4044784 1.4044784 1.4490885 1.4490885 1.6067278 1.6067278 1.6560937 1.6560937 1.6628616 1.6628616 1.6775189 1.6775189 1.8703296 1.8703296 1.8850589 1.8850589 1.9174199 1.9174199 1.9578192 1.9578192 1.9582151 1.9582151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00113 0.00000 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140845 -6.5140845 -6.5140685 -6.5140685 -6.5119842 -6.5119842 -6.5116843 -6.5116843 -6.5045835 -6.5045835 -6.5045133 -6.5045133 -5.7619210 -5.7619210 -3.3037041 -3.3037041 -3.2772304 -3.2772304 -3.2565217 -3.2565217 -1.5162361 -1.5162361 -1.5102001 -1.5102001 -1.5082886 -1.5082886 -1.5053891 -1.5053891 -1.5037349 -1.5037349 -1.5021908 -1.5021908 -1.5019485 -1.5019485 -1.5010817 -1.5010817 -1.4993209 -1.4993209 -1.4966195 -1.4966195 -0.2471880 -0.2471880 -0.0835048 -0.0835048 0.1817634 0.1817634 0.4229468 0.4229468 0.5006739 0.5006739 0.5010555 0.5010555 0.5061118 0.5061118 0.5237342 0.5237342 0.5604762 0.5604762 0.7888713 0.7888713 0.8568404 0.8568404 0.8652315 0.8652315 0.9966164 0.9966164 1.0200890 1.0200890 1.0970887 1.0970887 1.1710726 1.1710726 1.3356432 1.3356432 1.4044794 1.4044794 1.4490901 1.4490901 1.6067150 1.6067150 1.6560940 1.6560940 1.6628617 1.6628617 1.6775315 1.6775315 1.8703271 1.8703271 1.8850582 1.8850582 1.9174194 1.9174194 1.9578200 1.9578200 1.9582133 1.9582133 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.00225 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140860 -6.5140860 -6.5140695 -6.5140695 -6.5119865 -6.5119865 -6.5116853 -6.5116853 -6.5045854 -6.5045854 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162392 -1.5162392 -1.5102223 -1.5102223 -1.5083003 -1.5083003 -1.5054030 -1.5054030 -1.5037356 -1.5037356 -1.5022584 -1.5022584 -1.5019784 -1.5019784 -1.5011183 -1.5011183 -1.4993224 -1.4993224 -1.4966454 -1.4966454 -0.2471873 -0.2471873 -0.0835076 -0.0835076 0.1817675 0.1817675 0.4229451 0.4229451 0.5006734 0.5006734 0.5010533 0.5010533 0.5061062 0.5061062 0.5237307 0.5237307 0.5604747 0.5604747 0.7888614 0.7888614 0.8568416 0.8568416 0.8652311 0.8652311 0.9966145 0.9966145 1.0200763 1.0200763 1.0971042 1.0971042 1.1710727 1.1710727 1.3356388 1.3356388 1.4044694 1.4044694 1.4490839 1.4490839 1.6066680 1.6066680 1.6560650 1.6560650 1.6628442 1.6628442 1.6775604 1.6775604 1.8702778 1.8702778 1.8850185 1.8850185 1.9174071 1.9174071 1.9577712 1.9577712 1.9581855 1.9581855 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 96 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00338 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140860 -6.5140860 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045854 -6.5045854 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162392 -1.5162392 -1.5102224 -1.5102224 -1.5083004 -1.5083004 -1.5054030 -1.5054030 -1.5037356 -1.5037356 -1.5022585 -1.5022585 -1.5019784 -1.5019784 -1.5011184 -1.5011184 -1.4993223 -1.4993223 -1.4966455 -1.4966455 -0.2471860 -0.2471860 -0.0835121 -0.0835121 0.1817743 0.1817743 0.4229451 0.4229451 0.5006738 0.5006738 0.5010515 0.5010515 0.5061080 0.5061080 0.5237292 0.5237292 0.5604727 0.5604727 0.7888498 0.7888498 0.8568484 0.8568484 0.8652326 0.8652326 0.9966114 0.9966114 1.0200554 1.0200554 1.0971369 1.0971369 1.1710743 1.1710743 1.3356352 1.3356352 1.4044744 1.4044744 1.4490920 1.4490920 1.6066042 1.6066042 1.6560662 1.6560662 1.6628443 1.6628443 1.6776229 1.6776229 1.8702650 1.8702650 1.8850148 1.8850148 1.9174045 1.9174045 1.9577759 1.9577759 1.9581763 1.9581763 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00450 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162392 -1.5162392 -1.5102224 -1.5102224 -1.5083004 -1.5083004 -1.5054030 -1.5054030 -1.5037355 -1.5037355 -1.5022586 -1.5022586 -1.5019785 -1.5019785 -1.5011185 -1.5011185 -1.4993223 -1.4993223 -1.4966457 -1.4966457 -0.2471841 -0.2471841 -0.0835184 -0.0835184 0.1817839 0.1817839 0.4229451 0.4229451 0.5006744 0.5006744 0.5010490 0.5010490 0.5061106 0.5061106 0.5237272 0.5237272 0.5604698 0.5604698 0.7888335 0.7888335 0.8568578 0.8568578 0.8652346 0.8652346 0.9966070 0.9966070 1.0200263 1.0200263 1.0971826 1.0971826 1.1710766 1.1710766 1.3356300 1.3356300 1.4044816 1.4044816 1.4491033 1.4491033 1.6065149 1.6065149 1.6560680 1.6560680 1.6628444 1.6628444 1.6777102 1.6777102 1.8702471 1.8702471 1.8850097 1.8850097 1.9174009 1.9174009 1.9577822 1.9577822 1.9581636 1.9581636 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 96 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00563 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162392 -1.5162392 -1.5102225 -1.5102225 -1.5083005 -1.5083005 -1.5054030 -1.5054030 -1.5037355 -1.5037355 -1.5022587 -1.5022587 -1.5019785 -1.5019785 -1.5011187 -1.5011187 -1.4993222 -1.4993222 -1.4966458 -1.4966458 -0.2471817 -0.2471817 -0.0835265 -0.0835265 0.1817961 0.1817961 0.4229452 0.4229452 0.5006751 0.5006751 0.5010458 0.5010458 0.5061138 0.5061138 0.5237245 0.5237245 0.5604662 0.5604662 0.7888126 0.7888126 0.8568700 0.8568700 0.8652371 0.8652371 0.9966015 0.9966015 1.0199888 1.0199888 1.0972413 1.0972413 1.1710795 1.1710795 1.3356235 1.3356235 1.4044908 1.4044908 1.4491179 1.4491179 1.6064003 1.6064003 1.6560703 1.6560703 1.6628446 1.6628446 1.6778224 1.6778224 1.8702243 1.8702243 1.8850030 1.8850030 1.9173963 1.9173963 1.9577901 1.9577901 1.9581472 1.9581472 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00676 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162391 -1.5162391 -1.5102225 -1.5102225 -1.5083006 -1.5083006 -1.5054030 -1.5054030 -1.5037355 -1.5037355 -1.5022589 -1.5022589 -1.5019785 -1.5019785 -1.5011188 -1.5011188 -1.4993221 -1.4993221 -1.4966459 -1.4966459 -0.2471787 -0.2471787 -0.0835364 -0.0835364 0.1818111 0.1818111 0.4229452 0.4229452 0.5006760 0.5006760 0.5010418 0.5010418 0.5061178 0.5061178 0.5237212 0.5237212 0.5604617 0.5604617 0.7887872 0.7887872 0.8568848 0.8568848 0.8652403 0.8652403 0.9965947 0.9965947 1.0199432 1.0199432 1.0973130 1.0973130 1.1710831 1.1710831 1.3356154 1.3356154 1.4045020 1.4045020 1.4491356 1.4491356 1.6062607 1.6062607 1.6560730 1.6560730 1.6628449 1.6628449 1.6779590 1.6779590 1.8701965 1.8701965 1.8849948 1.8849948 1.9173907 1.9173907 1.9577996 1.9577996 1.9581272 1.9581272 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00788 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162391 -1.5162391 -1.5102225 -1.5102225 -1.5083006 -1.5083006 -1.5054030 -1.5054030 -1.5037354 -1.5037354 -1.5022591 -1.5022591 -1.5019785 -1.5019785 -1.5011189 -1.5011189 -1.4993220 -1.4993220 -1.4966461 -1.4966461 -0.2471752 -0.2471752 -0.0835481 -0.0835481 0.1818289 0.1818289 0.4229452 0.4229452 0.5006771 0.5006771 0.5010372 0.5010372 0.5061226 0.5061226 0.5237173 0.5237173 0.5604564 0.5604564 0.7887571 0.7887571 0.8569022 0.8569022 0.8652440 0.8652440 0.9965866 0.9965866 1.0198895 1.0198895 1.0973975 1.0973975 1.1710873 1.1710873 1.3356059 1.3356059 1.4045153 1.4045153 1.4491566 1.4491566 1.6060965 1.6060965 1.6560763 1.6560763 1.6628452 1.6628452 1.6781199 1.6781199 1.8701637 1.8701637 1.8849851 1.8849851 1.9173841 1.9173841 1.9578107 1.9578107 1.9581036 1.9581036 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.00901 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162391 -1.5162391 -1.5102226 -1.5102226 -1.5083007 -1.5083007 -1.5054030 -1.5054030 -1.5037353 -1.5037353 -1.5022592 -1.5022592 -1.5019785 -1.5019785 -1.5011191 -1.5011191 -1.4993219 -1.4993219 -1.4966462 -1.4966462 -0.2471712 -0.2471712 -0.0835616 -0.0835616 0.1818493 0.1818493 0.4229453 0.4229453 0.5006783 0.5006783 0.5010318 0.5010318 0.5061281 0.5061281 0.5237129 0.5237129 0.5604504 0.5604504 0.7887224 0.7887224 0.8569223 0.8569223 0.8652482 0.8652482 0.9965773 0.9965773 1.0198276 1.0198276 1.0974948 1.0974948 1.1710922 1.1710922 1.3355949 1.3355949 1.4045307 1.4045307 1.4491808 1.4491808 1.6059078 1.6059078 1.6560799 1.6560799 1.6628455 1.6628455 1.6783047 1.6783047 1.8701259 1.8701259 1.8849739 1.8849739 1.9173765 1.9173765 1.9578234 1.9578234 1.9580765 1.9580765 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01014 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162390 -1.5162390 -1.5102226 -1.5102226 -1.5083007 -1.5083007 -1.5054030 -1.5054030 -1.5037353 -1.5037353 -1.5022594 -1.5022594 -1.5019785 -1.5019785 -1.5011192 -1.5011192 -1.4993218 -1.4993218 -1.4966463 -1.4966463 -0.2471666 -0.2471666 -0.0835769 -0.0835769 0.1818725 0.1818725 0.4229453 0.4229453 0.5006797 0.5006797 0.5010257 0.5010257 0.5061342 0.5061342 0.5237078 0.5237078 0.5604435 0.5604435 0.7886831 0.7886831 0.8569451 0.8569451 0.8652531 0.8652531 0.9965668 0.9965668 1.0197578 1.0197578 1.0976049 1.0976049 1.1710977 1.1710977 1.3355825 1.3355825 1.4045481 1.4045481 1.4492082 1.4492082 1.6056952 1.6056952 1.6560839 1.6560839 1.6628460 1.6628460 1.6785131 1.6785131 1.8700832 1.8700832 1.8849612 1.8849612 1.9173678 1.9173678 1.9578376 1.9578376 1.9580458 1.9580458 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 96 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 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01126 0.00000 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140861 -6.5140861 -6.5140695 -6.5140695 -6.5119866 -6.5119866 -6.5116853 -6.5116853 -6.5045855 -6.5045855 -6.5045163 -6.5045163 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772306 -3.2772306 -3.2565221 -3.2565221 -1.5162390 -1.5162390 -1.5102227 -1.5102227 -1.5083008 -1.5083008 -1.5054030 -1.5054030 -1.5037352 -1.5037352 -1.5022596 -1.5022596 -1.5019785 -1.5019785 -1.5011194 -1.5011194 -1.4993217 -1.4993217 -1.4966465 -1.4966465 -0.2471615 -0.2471615 -0.0835940 -0.0835940 0.1818984 0.1818984 0.4229454 0.4229454 0.5006812 0.5006812 0.5010189 0.5010189 0.5061412 0.5061412 0.5237021 0.5237021 0.5604358 0.5604358 0.7886393 0.7886393 0.8569704 0.8569704 0.8652585 0.8652585 0.9965550 0.9965550 1.0196801 1.0196801 1.0977276 1.0977276 1.1711039 1.1711039 1.3355686 1.3355686 1.4045676 1.4045676 1.4492388 1.4492388 1.6054590 1.6054590 1.6560883 1.6560883 1.6628465 1.6628465 1.6787447 1.6787447 1.8700356 1.8700356 1.8849469 1.8849469 1.9173582 1.9173582 1.9578532 1.9578532 1.9580115 1.9580115 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 96 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= 0.50000 0.01239 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140907 -6.5140907 -6.5140706 -6.5140706 -6.5119939 -6.5119939 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162507 -1.5162507 -1.5102310 -1.5102310 -1.5083823 -1.5083823 -1.5054068 -1.5054068 -1.5037472 -1.5037472 -1.5022700 -1.5022700 -1.5020216 -1.5020216 -1.5011691 -1.5011691 -1.4993306 -1.4993306 -1.4967044 -1.4967044 -0.2471559 -0.2471559 -0.0836137 -0.0836137 0.1819266 0.1819266 0.4229447 0.4229447 0.5006803 0.5006803 0.5010086 0.5010086 0.5061438 0.5061438 0.5236954 0.5236954 0.5604272 0.5604272 0.7885894 0.7885894 0.8569976 0.8569976 0.8652580 0.8652580 0.9965418 0.9965418 1.0195908 1.0195908 1.0978622 1.0978622 1.1711103 1.1711103 1.3355530 1.3355530 1.4045883 1.4045883 1.4492682 1.4492682 1.6051948 1.6051948 1.6560898 1.6560898 1.6628279 1.6628279 1.6789950 1.6789950 1.8699815 1.8699815 1.8849052 1.8849052 1.9173180 1.9173180 1.9576867 1.9576867 1.9579514 1.9579514 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01351 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119939 -6.5119939 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162506 -1.5162506 -1.5102310 -1.5102310 -1.5083825 -1.5083825 -1.5054068 -1.5054068 -1.5037471 -1.5037471 -1.5022702 -1.5022702 -1.5020216 -1.5020216 -1.5011693 -1.5011693 -1.4993305 -1.4993305 -1.4967047 -1.4967047 -0.2471497 -0.2471497 -0.0836344 -0.0836344 0.1819579 0.1819579 0.4229448 0.4229448 0.5006821 0.5006821 0.5010005 0.5010005 0.5061521 0.5061521 0.5236886 0.5236886 0.5604178 0.5604178 0.7885365 0.7885365 0.8570281 0.8570281 0.8652646 0.8652646 0.9965276 0.9965276 1.0194976 1.0194976 1.0980098 1.0980098 1.1711178 1.1711178 1.3355362 1.3355362 1.4046119 1.4046119 1.4493052 1.4493052 1.6049131 1.6049131 1.6560947 1.6560947 1.6628285 1.6628285 1.6792716 1.6792716 1.8699238 1.8699238 1.8848879 1.8848879 1.9173064 1.9173064 1.9577053 1.9577053 1.9579101 1.9579101 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01464 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162506 -1.5162506 -1.5102311 -1.5102311 -1.5083827 -1.5083827 -1.5054068 -1.5054068 -1.5037469 -1.5037469 -1.5022705 -1.5022705 -1.5020217 -1.5020217 -1.5011695 -1.5011695 -1.4993303 -1.4993303 -1.4967050 -1.4967050 -0.2471429 -0.2471429 -0.0836568 -0.0836568 0.1819920 0.1819920 0.4229448 0.4229448 0.5006842 0.5006842 0.5009916 0.5009916 0.5061611 0.5061611 0.5236811 0.5236811 0.5604077 0.5604077 0.7884790 0.7884790 0.8570612 0.8570612 0.8652717 0.8652717 0.9965121 0.9965121 1.0193968 1.0193968 1.0981697 1.0981697 1.1711261 1.1711261 1.3355180 1.3355180 1.4046375 1.4046375 1.4493454 1.4493454 1.6046093 1.6046093 1.6560998 1.6560998 1.6628291 1.6628291 1.6795700 1.6795700 1.8698613 1.8698613 1.8848690 1.8848690 1.9172938 1.9172938 1.9577253 1.9577253 1.9578654 1.9578654 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01577 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162506 -1.5162506 -1.5102311 -1.5102311 -1.5083829 -1.5083829 -1.5054069 -1.5054069 -1.5037468 -1.5037468 -1.5022707 -1.5022707 -1.5020217 -1.5020217 -1.5011697 -1.5011697 -1.4993301 -1.4993301 -1.4967053 -1.4967053 -0.2471357 -0.2471357 -0.0836811 -0.0836811 0.1820288 0.1820288 0.4229449 0.4229449 0.5006863 0.5006863 0.5009821 0.5009821 0.5061707 0.5061707 0.5236731 0.5236731 0.5603968 0.5603968 0.7884171 0.7884171 0.8570968 0.8570968 0.8652793 0.8652793 0.9964954 0.9964954 1.0192886 1.0192886 1.0983417 1.0983417 1.1711349 1.1711349 1.3354984 1.3354984 1.4046651 1.4046651 1.4493888 1.4493888 1.6042841 1.6042841 1.6561051 1.6561051 1.6628298 1.6628298 1.6798896 1.6798896 1.8697939 1.8697939 1.8848486 1.8848486 1.9172801 1.9172801 1.9577465 1.9577465 1.9578172 1.9578172 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01689 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162505 -1.5162505 -1.5102312 -1.5102312 -1.5083831 -1.5083831 -1.5054069 -1.5054069 -1.5037466 -1.5037466 -1.5022710 -1.5022710 -1.5020217 -1.5020217 -1.5011700 -1.5011700 -1.4993299 -1.4993299 -1.4967056 -1.4967056 -0.2471279 -0.2471279 -0.0837072 -0.0837072 0.1820682 0.1820682 0.4229450 0.4229450 0.5006887 0.5006887 0.5009720 0.5009720 0.5061811 0.5061811 0.5236644 0.5236644 0.5603851 0.5603851 0.7883507 0.7883507 0.8571349 0.8571349 0.8652876 0.8652876 0.9964775 0.9964775 1.0191731 1.0191731 1.0985258 1.0985258 1.1711445 1.1711445 1.3354773 1.3354773 1.4046949 1.4046949 1.4494354 1.4494354 1.6039379 1.6039379 1.6561104 1.6561104 1.6628306 1.6628306 1.6802301 1.6802301 1.8697216 1.8697216 1.8848266 1.8848266 1.9172654 1.9172654 1.9577656 1.9577656 1.9577690 1.9577690 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.01802 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162505 -1.5162505 -1.5102312 -1.5102312 -1.5083833 -1.5083833 -1.5054069 -1.5054069 -1.5037465 -1.5037465 -1.5022713 -1.5022713 -1.5020218 -1.5020218 -1.5011702 -1.5011702 -1.4993297 -1.4993297 -1.4967059 -1.4967059 -0.2471195 -0.2471195 -0.0837350 -0.0837350 0.1821105 0.1821105 0.4229451 0.4229451 0.5006912 0.5006912 0.5009611 0.5009611 0.5061921 0.5061921 0.5236552 0.5236552 0.5603725 0.5603725 0.7882799 0.7882799 0.8571754 0.8571754 0.8652964 0.8652964 0.9964583 0.9964583 1.0190504 1.0190504 1.0987218 1.0987218 1.1711548 1.1711548 1.3354548 1.3354548 1.4047266 1.4047266 1.4494852 1.4494852 1.6035714 1.6035714 1.6561158 1.6561158 1.6628314 1.6628314 1.6805909 1.6805909 1.8696444 1.8696444 1.8848031 1.8848031 1.9172498 1.9172498 1.9577107 1.9577107 1.9577926 1.9577926 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.01914 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140706 -6.5140706 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162505 -1.5162505 -1.5102312 -1.5102312 -1.5083835 -1.5083835 -1.5054069 -1.5054069 -1.5037463 -1.5037463 -1.5022716 -1.5022716 -1.5020218 -1.5020218 -1.5011704 -1.5011704 -1.4993295 -1.4993295 -1.4967062 -1.4967062 -0.2471106 -0.2471106 -0.0837646 -0.0837646 0.1821554 0.1821554 0.4229451 0.4229451 0.5006938 0.5006938 0.5009497 0.5009497 0.5062038 0.5062038 0.5236453 0.5236453 0.5603592 0.5603592 0.7882047 0.7882047 0.8572184 0.8572184 0.8653058 0.8653058 0.9964379 0.9964379 1.0189207 1.0189207 1.0989295 1.0989295 1.1711658 1.1711658 1.3354309 1.3354309 1.4047604 1.4047604 1.4495382 1.4495382 1.6031853 1.6031853 1.6561211 1.6561211 1.6628323 1.6628323 1.6809713 1.6809713 1.8695625 1.8695625 1.8847780 1.8847780 1.9172331 1.9172331 1.9576525 1.9576525 1.9578172 1.9578172 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02027 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140908 -6.5140908 -6.5140707 -6.5140707 -6.5119940 -6.5119940 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162504 -1.5162504 -1.5102313 -1.5102313 -1.5083837 -1.5083837 -1.5054069 -1.5054069 -1.5037461 -1.5037461 -1.5022719 -1.5022719 -1.5020218 -1.5020218 -1.5011707 -1.5011707 -1.4993293 -1.4993293 -1.4967065 -1.4967065 -0.2471012 -0.2471012 -0.0837960 -0.0837960 0.1822030 0.1822030 0.4229452 0.4229452 0.5006966 0.5006966 0.5009375 0.5009375 0.5062161 0.5062161 0.5236349 0.5236349 0.5603451 0.5603451 0.7881250 0.7881250 0.8572637 0.8572637 0.8653157 0.8653157 0.9964163 0.9964163 1.0187841 1.0187841 1.0991488 1.0991488 1.1711775 1.1711775 1.3354056 1.3354056 1.4047963 1.4047963 1.4495943 1.4495943 1.6027800 1.6027800 1.6561264 1.6561264 1.6628332 1.6628332 1.6813708 1.6813708 1.8694757 1.8694757 1.8847513 1.8847513 1.9172153 1.9172153 1.9575910 1.9575910 1.9578429 1.9578429 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02140 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119941 -6.5119941 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162504 -1.5162504 -1.5102313 -1.5102313 -1.5083839 -1.5083839 -1.5054070 -1.5054070 -1.5037460 -1.5037460 -1.5022722 -1.5022722 -1.5020218 -1.5020218 -1.5011709 -1.5011709 -1.4993291 -1.4993291 -1.4967067 -1.4967067 -0.2470913 -0.2470913 -0.0838292 -0.0838292 0.1822533 0.1822533 0.4229453 0.4229453 0.5006996 0.5006996 0.5009248 0.5009248 0.5062291 0.5062291 0.5236238 0.5236238 0.5603302 0.5603302 0.7880410 0.7880410 0.8573114 0.8573114 0.8653263 0.8653263 0.9963934 0.9963934 1.0186409 1.0186409 1.0993795 1.0993795 1.1711899 1.1711899 1.3353788 1.3353788 1.4048342 1.4048342 1.4496536 1.4496536 1.6023563 1.6023563 1.6561317 1.6561317 1.6628342 1.6628342 1.6817889 1.6817889 1.8693841 1.8693841 1.8847231 1.8847231 1.9171966 1.9171966 1.9575263 1.9575263 1.9578695 1.9578695 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02252 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119941 -6.5119941 -6.5116853 -6.5116853 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162503 -1.5162503 -1.5102313 -1.5102313 -1.5083841 -1.5083841 -1.5054070 -1.5054070 -1.5037458 -1.5037458 -1.5022725 -1.5022725 -1.5020218 -1.5020218 -1.5011712 -1.5011712 -1.4993288 -1.4993288 -1.4967070 -1.4967070 -0.2470808 -0.2470808 -0.0838642 -0.0838642 0.1823064 0.1823064 0.4229454 0.4229454 0.5007027 0.5007027 0.5009114 0.5009114 0.5062427 0.5062427 0.5236122 0.5236122 0.5603144 0.5603144 0.7879527 0.7879527 0.8573615 0.8573615 0.8653374 0.8653374 0.9963693 0.9963693 1.0184911 1.0184911 1.0996214 1.0996214 1.1712030 1.1712030 1.3353507 1.3353507 1.4048741 1.4048741 1.4497161 1.4497161 1.6019146 1.6019146 1.6561367 1.6561367 1.6628353 1.6628353 1.6822249 1.6822249 1.8692878 1.8692878 1.8846932 1.8846932 1.9171768 1.9171768 1.9574583 1.9574583 1.9578969 1.9578969 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02365 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119941 -6.5119941 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162503 -1.5162503 -1.5102314 -1.5102314 -1.5083843 -1.5083843 -1.5054070 -1.5054070 -1.5037456 -1.5037456 -1.5022729 -1.5022729 -1.5020218 -1.5020218 -1.5011714 -1.5011714 -1.4993286 -1.4993286 -1.4967073 -1.4967073 -0.2470697 -0.2470697 -0.0839009 -0.0839009 0.1823621 0.1823621 0.4229455 0.4229455 0.5007060 0.5007060 0.5008974 0.5008974 0.5062570 0.5062570 0.5236000 0.5236000 0.5602979 0.5602979 0.7878600 0.7878600 0.8574138 0.8574138 0.8653490 0.8653490 0.9963440 0.9963440 1.0183350 1.0183350 1.0998744 1.0998744 1.1712169 1.1712169 1.3353212 1.3353212 1.4049161 1.4049161 1.4497818 1.4497818 1.6014557 1.6014557 1.6561417 1.6561417 1.6628364 1.6628364 1.6826783 1.6826783 1.8691867 1.8691867 1.8846618 1.8846618 1.9171559 1.9171559 1.9573873 1.9573873 1.9579250 1.9579250 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02477 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119941 -6.5119941 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162502 -1.5162502 -1.5102314 -1.5102314 -1.5083845 -1.5083845 -1.5054070 -1.5054070 -1.5037454 -1.5037454 -1.5022732 -1.5022732 -1.5020218 -1.5020218 -1.5011717 -1.5011717 -1.4993283 -1.4993283 -1.4967076 -1.4967076 -0.2470582 -0.2470582 -0.0839394 -0.0839394 0.1824205 0.1824205 0.4229456 0.4229456 0.5007095 0.5007095 0.5008828 0.5008828 0.5062718 0.5062718 0.5235871 0.5235871 0.5602806 0.5602806 0.7877631 0.7877631 0.8574683 0.8574683 0.8653613 0.8653613 0.9963174 0.9963174 1.0181727 1.0181727 1.1001382 1.1001382 1.1712315 1.1712315 1.3352903 1.3352903 1.4049601 1.4049601 1.4498506 1.4498506 1.6009802 1.6009802 1.6561464 1.6561464 1.6628376 1.6628376 1.6831484 1.6831484 1.8690810 1.8690810 1.8846288 1.8846288 1.9171341 1.9171341 1.9573132 1.9573132 1.9579538 1.9579538 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02590 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119941 -6.5119941 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162502 -1.5162502 -1.5102315 -1.5102315 -1.5083847 -1.5083847 -1.5054070 -1.5054070 -1.5037451 -1.5037451 -1.5022736 -1.5022736 -1.5020217 -1.5020217 -1.5011719 -1.5011719 -1.4993281 -1.4993281 -1.4967079 -1.4967079 -0.2470461 -0.2470461 -0.0839797 -0.0839797 0.1824816 0.1824816 0.4229457 0.4229457 0.5007130 0.5007130 0.5008676 0.5008676 0.5062873 0.5062873 0.5235737 0.5235737 0.5602625 0.5602625 0.7876619 0.7876619 0.8575251 0.8575251 0.8653741 0.8653741 0.9962896 0.9962896 1.0180044 1.0180044 1.1004128 1.1004128 1.1712469 1.1712469 1.3352580 1.3352580 1.4050061 1.4050061 1.4499225 1.4499225 1.6004886 1.6004886 1.6561509 1.6561509 1.6628388 1.6628388 1.6836348 1.6836348 1.8689705 1.8689705 1.8845941 1.8845941 1.9171112 1.9171112 1.9572360 1.9572360 1.9579830 1.9579830 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02703 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162501 -1.5162501 -1.5102315 -1.5102315 -1.5083849 -1.5083849 -1.5054071 -1.5054071 -1.5037449 -1.5037449 -1.5022740 -1.5022740 -1.5020217 -1.5020217 -1.5011722 -1.5011722 -1.4993278 -1.4993278 -1.4967082 -1.4967082 -0.2470334 -0.2470334 -0.0840217 -0.0840217 0.1825454 0.1825454 0.4229458 0.4229458 0.5007168 0.5007168 0.5008519 0.5008519 0.5063033 0.5063033 0.5235596 0.5235596 0.5602437 0.5602437 0.7875565 0.7875565 0.8575840 0.8575840 0.8653874 0.8653874 0.9962606 0.9962606 1.0178303 1.0178303 1.1006978 1.1006978 1.1712630 1.1712630 1.3352243 1.3352243 1.4050542 1.4050542 1.4499976 1.4499976 1.5999816 1.5999816 1.6561552 1.6561552 1.6628401 1.6628401 1.6841367 1.6841367 1.8688554 1.8688554 1.8845578 1.8845578 1.9170872 1.9170872 1.9571558 1.9571558 1.9580127 1.9580127 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02815 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140707 -6.5140707 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162501 -1.5162501 -1.5102315 -1.5102315 -1.5083851 -1.5083851 -1.5054071 -1.5054071 -1.5037447 -1.5037447 -1.5022744 -1.5022744 -1.5020217 -1.5020217 -1.5011724 -1.5011724 -1.4993275 -1.4993275 -1.4967085 -1.4967085 -0.2470202 -0.2470202 -0.0840655 -0.0840655 0.1826119 0.1826119 0.4229459 0.4229459 0.5007207 0.5007207 0.5008356 0.5008356 0.5063200 0.5063200 0.5235450 0.5235450 0.5602240 0.5602240 0.7874470 0.7874470 0.8576450 0.8576450 0.8654014 0.8654014 0.9962304 0.9962304 1.0176506 1.0176506 1.1009932 1.1009932 1.1712799 1.1712799 1.3351892 1.3351892 1.4051044 1.4051044 1.4500758 1.4500758 1.5994597 1.5994597 1.6561593 1.6561593 1.6628415 1.6628415 1.6846538 1.6846538 1.8687357 1.8687357 1.8845198 1.8845198 1.9170622 1.9170622 1.9570727 1.9570727 1.9580428 1.9580428 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.02928 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140707 -6.5140707 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162500 -1.5162500 -1.5102316 -1.5102316 -1.5083853 -1.5083853 -1.5054071 -1.5054071 -1.5037445 -1.5037445 -1.5022748 -1.5022748 -1.5020216 -1.5020216 -1.5011727 -1.5011727 -1.4993272 -1.4993272 -1.4967088 -1.4967088 -0.2470065 -0.2470065 -0.0841111 -0.0841111 0.1826811 0.1826811 0.4229459 0.4229459 0.5007247 0.5007247 0.5008187 0.5008187 0.5063372 0.5063372 0.5235297 0.5235297 0.5602036 0.5602036 0.7873333 0.7873333 0.8577081 0.8577081 0.8654159 0.8654159 0.9961989 0.9961989 1.0174655 1.0174655 1.1012987 1.1012987 1.1712976 1.1712976 1.3351528 1.3351528 1.4051565 1.4051565 1.4501571 1.4501571 1.5989234 1.5989234 1.6561631 1.6561631 1.6628429 1.6628429 1.6851853 1.6851853 1.8686113 1.8686113 1.8844802 1.8844802 1.9170362 1.9170362 1.9569868 1.9569868 1.9580729 1.9580729 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03041 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045170 -6.5045170 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162499 -1.5162499 -1.5102316 -1.5102316 -1.5083855 -1.5083855 -1.5054071 -1.5054071 -1.5037442 -1.5037442 -1.5022752 -1.5022752 -1.5020216 -1.5020216 -1.5011730 -1.5011730 -1.4993268 -1.4993268 -1.4967091 -1.4967091 -0.2469923 -0.2469923 -0.0841584 -0.0841584 0.1827530 0.1827530 0.4229460 0.4229460 0.5007289 0.5007289 0.5008013 0.5008013 0.5063549 0.5063549 0.5235139 0.5235139 0.5601823 0.5601823 0.7872155 0.7872155 0.8577731 0.8577731 0.8654310 0.8654310 0.9961663 0.9961663 1.0172751 1.0172751 1.1016142 1.1016142 1.1713161 1.1713161 1.3351151 1.3351151 1.4052107 1.4052107 1.4502416 1.4502416 1.5983735 1.5983735 1.6561666 1.6561666 1.6628444 1.6628444 1.6857307 1.6857307 1.8684824 1.8684824 1.8844390 1.8844390 1.9170090 1.9170090 1.9568980 1.9568980 1.9581032 1.9581032 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.03153 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162499 -1.5162499 -1.5102316 -1.5102316 -1.5083856 -1.5083856 -1.5054071 -1.5054071 -1.5037439 -1.5037439 -1.5022756 -1.5022756 -1.5020215 -1.5020215 -1.5011733 -1.5011733 -1.4993265 -1.4993265 -1.4967094 -1.4967094 -0.2469775 -0.2469775 -0.0842075 -0.0842075 0.1828275 0.1828275 0.4229461 0.4229461 0.5007333 0.5007333 0.5007833 0.5007833 0.5063733 0.5063733 0.5234974 0.5234974 0.5601603 0.5601603 0.7870936 0.7870936 0.8578402 0.8578402 0.8654466 0.8654466 0.9961324 0.9961324 1.0170797 1.0170797 1.1019393 1.1019393 1.1713355 1.1713355 1.3350760 1.3350760 1.4052670 1.4052670 1.4503291 1.4503291 1.5978103 1.5978103 1.6561697 1.6561697 1.6628460 1.6628460 1.6862895 1.6862895 1.8683490 1.8683490 1.8843960 1.8843960 1.9169809 1.9169809 1.9568064 1.9568064 1.9581334 1.9581334 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03266 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119942 -6.5119942 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162498 -1.5162498 -1.5102316 -1.5102316 -1.5083858 -1.5083858 -1.5054072 -1.5054072 -1.5037437 -1.5037437 -1.5022760 -1.5022760 -1.5020214 -1.5020214 -1.5011735 -1.5011735 -1.4993262 -1.4993262 -1.4967097 -1.4967097 -0.2469622 -0.2469622 -0.0842583 -0.0842583 0.1829048 0.1829048 0.4229462 0.4229462 0.5007378 0.5007378 0.5007648 0.5007648 0.5063921 0.5063921 0.5234804 0.5234804 0.5601375 0.5601375 0.7869677 0.7869677 0.8579092 0.8579092 0.8654628 0.8654628 0.9960972 0.9960972 1.0168794 1.0168794 1.1022740 1.1022740 1.1713556 1.1713556 1.3350356 1.3350356 1.4053252 1.4053252 1.4504197 1.4504197 1.5972345 1.5972345 1.6561726 1.6561726 1.6628476 1.6628476 1.6868612 1.6868612 1.8682110 1.8682110 1.8843514 1.8843514 1.9169516 1.9169516 1.9567122 1.9567122 1.9581634 1.9581634 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03378 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119943 -6.5119943 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162497 -1.5162497 -1.5102317 -1.5102317 -1.5083860 -1.5083860 -1.5054072 -1.5054072 -1.5037434 -1.5037434 -1.5022765 -1.5022765 -1.5020214 -1.5020214 -1.5011738 -1.5011738 -1.4993258 -1.4993258 -1.4967100 -1.4967100 -0.2469463 -0.2469463 -0.0843108 -0.0843108 0.1829846 0.1829846 0.4229463 0.4229463 0.5007424 0.5007424 0.5007458 0.5007458 0.5064115 0.5064115 0.5234627 0.5234627 0.5601140 0.5601140 0.7868378 0.7868378 0.8579800 0.8579800 0.8654796 0.8654796 0.9960609 0.9960609 1.0166745 1.0166745 1.1026181 1.1026181 1.1713766 1.1713766 1.3349939 1.3349939 1.4053855 1.4053855 1.4505135 1.4505135 1.5966466 1.5966466 1.6561752 1.6561752 1.6628492 1.6628492 1.6874453 1.6874453 1.8680686 1.8680686 1.8843051 1.8843051 1.9169213 1.9169213 1.9566154 1.9566154 1.9581931 1.9581931 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03491 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119943 -6.5119943 -6.5116852 -6.5116852 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162496 -1.5162496 -1.5102317 -1.5102317 -1.5083862 -1.5083862 -1.5054072 -1.5054072 -1.5037431 -1.5037431 -1.5022769 -1.5022769 -1.5020213 -1.5020213 -1.5011741 -1.5011741 -1.4993254 -1.4993254 -1.4967103 -1.4967103 -0.2469299 -0.2469299 -0.0843651 -0.0843651 0.1830672 0.1830672 0.4229464 0.4229464 0.5007263 0.5007263 0.5007472 0.5007472 0.5064314 0.5064314 0.5234444 0.5234444 0.5600896 0.5600896 0.7867040 0.7867040 0.8580526 0.8580526 0.8654970 0.8654970 0.9960233 0.9960233 1.0164651 1.0164651 1.1029712 1.1029712 1.1713985 1.1713985 1.3349508 1.3349508 1.4054479 1.4054479 1.4506103 1.4506103 1.5960469 1.5960469 1.6561774 1.6561774 1.6628509 1.6628509 1.6880412 1.6880412 1.8679217 1.8679217 1.8842570 1.8842570 1.9168899 1.9168899 1.9565159 1.9565159 1.9582223 1.9582223 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.03604 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119943 -6.5119943 -6.5116851 -6.5116851 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162496 -1.5162496 -1.5102317 -1.5102317 -1.5083864 -1.5083864 -1.5054072 -1.5054072 -1.5037428 -1.5037428 -1.5022774 -1.5022774 -1.5020212 -1.5020212 -1.5011744 -1.5011744 -1.4993251 -1.4993251 -1.4967106 -1.4967106 -0.2469130 -0.2469130 -0.0844212 -0.0844212 0.1831524 0.1831524 0.4229464 0.4229464 0.5007063 0.5007063 0.5007521 0.5007521 0.5064518 0.5064518 0.5234255 0.5234255 0.5600646 0.5600646 0.7865662 0.7865662 0.8581270 0.8581270 0.8655149 0.8655149 0.9959846 0.9959846 1.0162515 1.0162515 1.1033333 1.1033333 1.1714212 1.1714212 1.3349065 1.3349065 1.4055122 1.4055122 1.4507102 1.4507102 1.5954362 1.5954362 1.6561794 1.6561794 1.6628527 1.6628527 1.6886484 1.6886484 1.8677705 1.8677705 1.8842072 1.8842072 1.9168575 1.9168575 1.9564140 1.9564140 1.9582508 1.9582508 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.03716 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140706 -6.5140706 -6.5119943 -6.5119943 -6.5116851 -6.5116851 -6.5045884 -6.5045884 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162495 -1.5162495 -1.5102318 -1.5102318 -1.5083865 -1.5083865 -1.5054073 -1.5054073 -1.5037425 -1.5037425 -1.5022779 -1.5022779 -1.5020211 -1.5020211 -1.5011747 -1.5011747 -1.4993247 -1.4993247 -1.4967109 -1.4967109 -0.2468955 -0.2468955 -0.0844790 -0.0844790 0.1832403 0.1832403 0.4229465 0.4229465 0.5006859 0.5006859 0.5007572 0.5007572 0.5064727 0.5064727 0.5234060 0.5234060 0.5600387 0.5600387 0.7864246 0.7864246 0.8582031 0.8582031 0.8655334 0.8655334 0.9959446 0.9959446 1.0160338 1.0160338 1.1037040 1.1037040 1.1714448 1.1714448 1.3348609 1.3348609 1.4055786 1.4055786 1.4508131 1.4508131 1.5948147 1.5948147 1.6561810 1.6561810 1.6628545 1.6628545 1.6892666 1.6892666 1.8676148 1.8676148 1.8841556 1.8841556 1.9168240 1.9168240 1.9563097 1.9563097 1.9582786 1.9582786 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03829 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119943 -6.5119943 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162494 -1.5162494 -1.5102318 -1.5102318 -1.5083867 -1.5083867 -1.5054073 -1.5054073 -1.5037422 -1.5037422 -1.5022784 -1.5022784 -1.5020210 -1.5020210 -1.5011750 -1.5011750 -1.4993243 -1.4993243 -1.4967113 -1.4967113 -0.2468775 -0.2468775 -0.0845385 -0.0845385 0.1833308 0.1833308 0.4229466 0.4229466 0.5006649 0.5006649 0.5007624 0.5007624 0.5064941 0.5064941 0.5233859 0.5233859 0.5600121 0.5600121 0.7862792 0.7862792 0.8582808 0.8582808 0.8655524 0.8655524 0.9959034 0.9959034 1.0158123 1.0158123 1.1040833 1.1040833 1.1714694 1.1714694 1.3348139 1.3348139 1.4056470 1.4056470 1.4509191 1.4509191 1.5941830 1.5941830 1.6561822 1.6561822 1.6628564 1.6628564 1.6898952 1.6898952 1.8674548 1.8674548 1.8841023 1.8841023 1.9167894 1.9167894 1.9562030 1.9562030 1.9583055 1.9583055 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.03941 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162493 -1.5162493 -1.5102318 -1.5102318 -1.5083869 -1.5083869 -1.5054073 -1.5054073 -1.5037419 -1.5037419 -1.5022789 -1.5022789 -1.5020209 -1.5020209 -1.5011753 -1.5011753 -1.4993239 -1.4993239 -1.4967116 -1.4967116 -0.2468589 -0.2468589 -0.0845997 -0.0845997 0.1834239 0.1834239 0.4229466 0.4229466 0.5006435 0.5006435 0.5007678 0.5007678 0.5065159 0.5065159 0.5233652 0.5233652 0.5599847 0.5599847 0.7861300 0.7861300 0.8583601 0.8583601 0.8655720 0.8655720 0.9958610 0.9958610 1.0155871 1.0155871 1.1044709 1.1044709 1.1714948 1.1714948 1.3347658 1.3347658 1.4057174 1.4057174 1.4510282 1.4510282 1.5935414 1.5935414 1.6561832 1.6561832 1.6628584 1.6628584 1.6905337 1.6905337 1.8672906 1.8672906 1.8840472 1.8840472 1.9167537 1.9167537 1.9560940 1.9560940 1.9583313 1.9583313 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04054 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162492 -1.5162492 -1.5102318 -1.5102318 -1.5083871 -1.5083871 -1.5054073 -1.5054073 -1.5037416 -1.5037416 -1.5022794 -1.5022794 -1.5020208 -1.5020208 -1.5011756 -1.5011756 -1.4993234 -1.4993234 -1.4967119 -1.4967119 -0.2468399 -0.2468399 -0.0846626 -0.0846626 0.1835198 0.1835198 0.4229466 0.4229466 0.5006217 0.5006217 0.5007733 0.5007733 0.5065382 0.5065382 0.5233439 0.5233439 0.5599566 0.5599566 0.7859770 0.7859770 0.8584410 0.8584410 0.8655922 0.8655922 0.9958174 0.9958174 1.0153584 1.0153584 1.1048666 1.1048666 1.1715212 1.1715212 1.3347163 1.3347163 1.4057898 1.4057898 1.4511402 1.4511402 1.5928905 1.5928905 1.6561838 1.6561838 1.6628604 1.6628604 1.6911818 1.6911818 1.8671220 1.8671220 1.8839903 1.8839903 1.9167169 1.9167169 1.9559828 1.9559828 1.9583558 1.9583558 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04167 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162492 -1.5162492 -1.5102319 -1.5102319 -1.5083872 -1.5083872 -1.5054073 -1.5054073 -1.5037413 -1.5037413 -1.5022800 -1.5022800 -1.5020206 -1.5020206 -1.5011759 -1.5011759 -1.4993230 -1.4993230 -1.4967122 -1.4967122 -0.2468202 -0.2468202 -0.0847273 -0.0847273 0.1836182 0.1836182 0.4229467 0.4229467 0.5005994 0.5005994 0.5007789 0.5007789 0.5065609 0.5065609 0.5233220 0.5233220 0.5599277 0.5599277 0.7858203 0.7858203 0.8585233 0.8585233 0.8656130 0.8656130 0.9957726 0.9957726 1.0151265 1.0151265 1.1052702 1.1052702 1.1715486 1.1715486 1.3346656 1.3346656 1.4058642 1.4058642 1.4512553 1.4512553 1.5922306 1.5922306 1.6561841 1.6561841 1.6628624 1.6628624 1.6918391 1.6918391 1.8669493 1.8669493 1.8839316 1.8839316 1.9166790 1.9166790 1.9558695 1.9558695 1.9583789 1.9583789 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04279 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045171 -6.5045171 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162491 -1.5162491 -1.5102319 -1.5102319 -1.5083874 -1.5083874 -1.5054074 -1.5054074 -1.5037409 -1.5037409 -1.5022805 -1.5022805 -1.5020205 -1.5020205 -1.5011762 -1.5011762 -1.4993226 -1.4993226 -1.4967125 -1.4967125 -0.2468001 -0.2468001 -0.0847937 -0.0847937 0.1837193 0.1837193 0.4229467 0.4229467 0.5005768 0.5005768 0.5007847 0.5007847 0.5065841 0.5065841 0.5232995 0.5232995 0.5598980 0.5598980 0.7856600 0.7856600 0.8586070 0.8586070 0.8656343 0.8656343 0.9957265 0.9957265 1.0148915 1.0148915 1.1056815 1.1056815 1.1715770 1.1715770 1.3346137 1.3346137 1.4059407 1.4059407 1.4513734 1.4513734 1.5915621 1.5915621 1.6561840 1.6561840 1.6628645 1.6628645 1.6925051 1.6925051 1.8667723 1.8667723 1.8838711 1.8838711 1.9166401 1.9166401 1.9557541 1.9557541 1.9584004 1.9584004 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04392 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162490 -1.5162490 -1.5102319 -1.5102319 -1.5083875 -1.5083875 -1.5054074 -1.5054074 -1.5037406 -1.5037406 -1.5022811 -1.5022811 -1.5020204 -1.5020204 -1.5011765 -1.5011765 -1.4993221 -1.4993221 -1.4967128 -1.4967128 -0.2467794 -0.2467794 -0.0848618 -0.0848618 0.1838230 0.1838230 0.4229467 0.4229467 0.5005537 0.5005537 0.5007906 0.5007906 0.5066077 0.5066077 0.5232763 0.5232763 0.5598676 0.5598676 0.7854961 0.7854961 0.8586921 0.8586921 0.8656562 0.8656562 0.9956793 0.9956793 1.0146536 1.0146536 1.1061003 1.1061003 1.1716063 1.1716063 1.3345606 1.3345606 1.4060191 1.4060191 1.4514945 1.4514945 1.5908853 1.5908853 1.6561837 1.6561837 1.6628667 1.6628667 1.6931794 1.6931794 1.8665912 1.8665912 1.8838087 1.8838087 1.9166000 1.9166000 1.9556367 1.9556367 1.9584201 1.9584201 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04505 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119944 -6.5119944 -6.5116851 -6.5116851 -6.5045883 -6.5045883 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162489 -1.5162489 -1.5102319 -1.5102319 -1.5083877 -1.5083877 -1.5054074 -1.5054074 -1.5037402 -1.5037402 -1.5022816 -1.5022816 -1.5020202 -1.5020202 -1.5011769 -1.5011769 -1.4993217 -1.4993217 -1.4967131 -1.4967131 -0.2467582 -0.2467582 -0.0849316 -0.0849316 0.1839293 0.1839293 0.4229467 0.4229467 0.5005302 0.5005302 0.5007966 0.5007966 0.5066317 0.5066317 0.5232525 0.5232525 0.5598365 0.5598365 0.7853286 0.7853286 0.8587785 0.8587785 0.8656787 0.8656787 0.9956309 0.9956309 1.0144130 1.0144130 1.1065263 1.1065263 1.1716367 1.1716367 1.3345062 1.3345062 1.4060996 1.4060996 1.4516186 1.4516186 1.5902007 1.5902007 1.6561830 1.6561830 1.6628689 1.6628689 1.6938617 1.6938617 1.8664059 1.8664059 1.8837445 1.8837445 1.9165589 1.9165589 1.9555173 1.9555173 1.9584379 1.9584379 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04617 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119945 -6.5119945 -6.5116850 -6.5116850 -6.5045883 -6.5045883 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162488 -1.5162488 -1.5102319 -1.5102319 -1.5083879 -1.5083879 -1.5054074 -1.5054074 -1.5037398 -1.5037398 -1.5022822 -1.5022822 -1.5020201 -1.5020201 -1.5011772 -1.5011772 -1.4993212 -1.4993212 -1.4967134 -1.4967134 -0.2467364 -0.2467364 -0.0850030 -0.0850030 0.1840383 0.1840383 0.4229467 0.4229467 0.5005063 0.5005063 0.5008028 0.5008028 0.5066562 0.5066562 0.5232282 0.5232282 0.5598046 0.5598046 0.7851576 0.7851576 0.8588661 0.8588661 0.8657017 0.8657017 0.9955812 0.9955812 1.0141699 1.0141699 1.1069595 1.1069595 1.1716682 1.1716682 1.3344507 1.3344507 1.4061821 1.4061821 1.4517457 1.4517457 1.5895086 1.5895086 1.6561820 1.6561820 1.6628712 1.6628712 1.6945517 1.6945517 1.8662166 1.8662166 1.8836784 1.8836784 1.9165166 1.9165166 1.9553962 1.9553962 1.9584535 1.9584535 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04730 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140706 -6.5140706 -6.5119945 -6.5119945 -6.5116850 -6.5116850 -6.5045883 -6.5045883 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162487 -1.5162487 -1.5102320 -1.5102320 -1.5083880 -1.5083880 -1.5054075 -1.5054075 -1.5037395 -1.5037395 -1.5022828 -1.5022828 -1.5020199 -1.5020199 -1.5011775 -1.5011775 -1.4993207 -1.4993207 -1.4967137 -1.4967137 -0.2467141 -0.2467141 -0.0850762 -0.0850762 0.1841498 0.1841498 0.4229467 0.4229467 0.5004820 0.5004820 0.5008091 0.5008091 0.5066810 0.5066810 0.5232032 0.5232032 0.5597720 0.5597720 0.7849831 0.7849831 0.8589548 0.8589548 0.8657253 0.8657253 0.9955304 0.9955304 1.0139245 1.0139245 1.1073996 1.1073996 1.1717008 1.1717008 1.3343939 1.3343939 1.4062665 1.4062665 1.4518757 1.4518757 1.5888092 1.5888092 1.6561807 1.6561807 1.6628735 1.6628735 1.6952489 1.6952489 1.8660233 1.8660233 1.8836104 1.8836104 1.9164733 1.9164733 1.9552733 1.9552733 1.9584668 1.9584668 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.04842 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119945 -6.5119945 -6.5116850 -6.5116850 -6.5045883 -6.5045883 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162486 -1.5162486 -1.5102320 -1.5102320 -1.5083882 -1.5083882 -1.5054075 -1.5054075 -1.5037391 -1.5037391 -1.5022834 -1.5022834 -1.5020197 -1.5020197 -1.5011778 -1.5011778 -1.4993202 -1.4993202 -1.4967141 -1.4967141 -0.2466913 -0.2466913 -0.0851511 -0.0851511 0.1842640 0.1842640 0.4229467 0.4229467 0.5004574 0.5004574 0.5008156 0.5008156 0.5067062 0.5067062 0.5231776 0.5231776 0.5597387 0.5597387 0.7848052 0.7848052 0.8590447 0.8590447 0.8657495 0.8657495 0.9954784 0.9954784 1.0136769 1.0136769 1.1078463 1.1078463 1.1717344 1.1717344 1.3343360 1.3343360 1.4063530 1.4063530 1.4520087 1.4520087 1.5881030 1.5881030 1.6561790 1.6561790 1.6628759 1.6628759 1.6959530 1.6959530 1.8658259 1.8658259 1.8835404 1.8835404 1.9164288 1.9164288 1.9551487 1.9551487 1.9584776 1.9584776 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.04955 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119945 -6.5119945 -6.5116850 -6.5116850 -6.5045882 -6.5045882 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162485 -1.5162485 -1.5102320 -1.5102320 -1.5083883 -1.5083883 -1.5054075 -1.5054075 -1.5037387 -1.5037387 -1.5022840 -1.5022840 -1.5020196 -1.5020196 -1.5011782 -1.5011782 -1.4993197 -1.4993197 -1.4967144 -1.4967144 -0.2466680 -0.2466680 -0.0852276 -0.0852276 0.1843807 0.1843807 0.4229466 0.4229466 0.5004324 0.5004324 0.5008221 0.5008221 0.5067318 0.5067318 0.5231513 0.5231513 0.5597047 0.5597047 0.7846239 0.7846239 0.8591356 0.8591356 0.8657742 0.8657742 0.9954252 0.9954252 1.0134274 1.0134274 1.1082996 1.1082996 1.1717692 1.1717692 1.3342769 1.3342769 1.4064415 1.4064415 1.4521446 1.4521446 1.5873902 1.5873902 1.6561771 1.6561771 1.6628784 1.6628784 1.6966638 1.6966638 1.8656246 1.8656246 1.8834686 1.8834686 1.9163833 1.9163833 1.9550225 1.9550225 1.9584856 1.9584856 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05068 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119945 -6.5119945 -6.5116850 -6.5116850 -6.5045882 -6.5045882 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162484 -1.5162484 -1.5102320 -1.5102320 -1.5083885 -1.5083885 -1.5054075 -1.5054075 -1.5037383 -1.5037383 -1.5022846 -1.5022846 -1.5020194 -1.5020194 -1.5011785 -1.5011785 -1.4993192 -1.4993192 -1.4967147 -1.4967147 -0.2466441 -0.2466441 -0.0853058 -0.0853058 0.1845001 0.1845001 0.4229465 0.4229465 0.5004070 0.5004070 0.5008288 0.5008288 0.5067577 0.5067577 0.5231245 0.5231245 0.5596699 0.5596699 0.7844393 0.7844393 0.8592275 0.8592275 0.8657995 0.8657995 0.9953708 0.9953708 1.0131762 1.0131762 1.1087591 1.1087591 1.1718051 1.1718051 1.3342167 1.3342167 1.4065319 1.4065319 1.4522835 1.4522835 1.5866711 1.5866711 1.6561749 1.6561749 1.6628808 1.6628808 1.6973809 1.6973809 1.8654193 1.8654193 1.8833947 1.8833947 1.9163366 1.9163366 1.9548948 1.9548948 1.9584907 1.9584907 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.05180 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116850 -6.5116850 -6.5045882 -6.5045882 -6.5045172 -6.5045172 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162483 -1.5162483 -1.5102320 -1.5102320 -1.5083886 -1.5083886 -1.5054075 -1.5054075 -1.5037379 -1.5037379 -1.5022853 -1.5022853 -1.5020192 -1.5020192 -1.5011789 -1.5011789 -1.4993186 -1.4993186 -1.4967150 -1.4967150 -0.2466197 -0.2466197 -0.0853857 -0.0853857 0.1846221 0.1846221 0.4229465 0.4229465 0.5003814 0.5003814 0.5008356 0.5008356 0.5067840 0.5067840 0.5230971 0.5230971 0.5596344 0.5596344 0.7842513 0.7842513 0.8593203 0.8593203 0.8658254 0.8658254 0.9953152 0.9953152 1.0129233 1.0129233 1.1092248 1.1092248 1.1718423 1.1718423 1.3341554 1.3341554 1.4066244 1.4066244 1.4524253 1.4524253 1.5859461 1.5859461 1.6561724 1.6561724 1.6628834 1.6628834 1.6981040 1.6981040 1.8652102 1.8652102 1.8833189 1.8833189 1.9162889 1.9162889 1.9547657 1.9547657 1.9584927 1.9584927 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05293 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116850 -6.5116850 -6.5045882 -6.5045882 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162481 -1.5162481 -1.5102320 -1.5102320 -1.5083888 -1.5083888 -1.5054076 -1.5054076 -1.5037375 -1.5037375 -1.5022859 -1.5022859 -1.5020190 -1.5020190 -1.5011792 -1.5011792 -1.4993181 -1.4993181 -1.4967153 -1.4967153 -0.2465947 -0.2465947 -0.0854672 -0.0854672 0.1847466 0.1847466 0.4229464 0.4229464 0.5003553 0.5003553 0.5008426 0.5008426 0.5068106 0.5068106 0.5230690 0.5230690 0.5595981 0.5595981 0.7840601 0.7840601 0.8594139 0.8594139 0.8658518 0.8658518 0.9952584 0.9952584 1.0126690 1.0126690 1.1096964 1.1096964 1.1718806 1.1718806 1.3340929 1.3340929 1.4067188 1.4067188 1.4525699 1.4525699 1.5852152 1.5852152 1.6561696 1.6561696 1.6628860 1.6628860 1.6988328 1.6988328 1.8649972 1.8649972 1.8832411 1.8832411 1.9162400 1.9162400 1.9546352 1.9546352 1.9584914 1.9584914 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 96 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= 0.50000 0.05405 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116850 -6.5116850 -6.5045882 -6.5045882 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162480 -1.5162480 -1.5102321 -1.5102321 -1.5083889 -1.5083889 -1.5054076 -1.5054076 -1.5037370 -1.5037370 -1.5022866 -1.5022866 -1.5020188 -1.5020188 -1.5011796 -1.5011796 -1.4993175 -1.4993175 -1.4967157 -1.4967157 -0.2465692 -0.2465692 -0.0855505 -0.0855505 0.1848737 0.1848737 0.4229462 0.4229462 0.5003290 0.5003290 0.5008496 0.5008496 0.5068376 0.5068376 0.5230403 0.5230403 0.5595612 0.5595612 0.7838657 0.7838657 0.8595084 0.8595084 0.8658788 0.8658788 0.9952004 0.9952004 1.0124135 1.0124135 1.1101737 1.1101737 1.1719202 1.1719202 1.3340293 1.3340293 1.4068153 1.4068153 1.4527175 1.4527175 1.5844789 1.5844789 1.6561665 1.6561665 1.6628886 1.6628886 1.6995671 1.6995671 1.8647804 1.8647804 1.8831613 1.8831613 1.9161901 1.9161901 1.9545034 1.9545034 1.9584865 1.9584865 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05518 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116849 -6.5116849 -6.5045882 -6.5045882 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162479 -1.5162479 -1.5102321 -1.5102321 -1.5083891 -1.5083891 -1.5054076 -1.5054076 -1.5037366 -1.5037366 -1.5022872 -1.5022872 -1.5020186 -1.5020186 -1.5011799 -1.5011799 -1.4993170 -1.4993170 -1.4967160 -1.4967160 -0.2465432 -0.2465432 -0.0856353 -0.0856353 0.1850034 0.1850034 0.4229461 0.4229461 0.5003024 0.5003024 0.5008568 0.5008568 0.5068649 0.5068649 0.5230110 0.5230110 0.5595236 0.5595236 0.7836682 0.7836682 0.8596035 0.8596035 0.8659064 0.8659064 0.9951413 0.9951413 1.0121568 1.0121568 1.1106565 1.1106565 1.1719611 1.1719611 1.3339647 1.3339647 1.4069137 1.4069137 1.4528680 1.4528680 1.5837374 1.5837374 1.6561631 1.6561631 1.6628913 1.6628913 1.7003065 1.7003065 1.8645598 1.8645598 1.8830795 1.8830795 1.9161390 1.9161390 1.9543704 1.9543704 1.9584779 1.9584779 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05631 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162478 -1.5162478 -1.5102321 -1.5102321 -1.5083892 -1.5083892 -1.5054076 -1.5054076 -1.5037362 -1.5037362 -1.5022879 -1.5022879 -1.5020184 -1.5020184 -1.5011803 -1.5011803 -1.4993164 -1.4993164 -1.4967163 -1.4967163 -0.2465166 -0.2465166 -0.0857218 -0.0857218 0.1851356 0.1851356 0.4229459 0.4229459 0.5002754 0.5002754 0.5008641 0.5008641 0.5068925 0.5068925 0.5229810 0.5229810 0.5594852 0.5594852 0.7834675 0.7834675 0.8596994 0.8596994 0.8659345 0.8659345 0.9950809 0.9950809 1.0118993 1.0118993 1.1111447 1.1111447 1.1720033 1.1720033 1.3338989 1.3338989 1.4070141 1.4070141 1.4530213 1.4530213 1.5829908 1.5829908 1.6561595 1.6561595 1.6628940 1.6628940 1.7010509 1.7010509 1.8643355 1.8643355 1.8829956 1.8829956 1.9160869 1.9160869 1.9542363 1.9542363 1.9584654 1.9584654 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05743 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140912 -6.5140912 -6.5140706 -6.5140706 -6.5119946 -6.5119946 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162477 -1.5162477 -1.5102321 -1.5102321 -1.5083894 -1.5083894 -1.5054076 -1.5054076 -1.5037357 -1.5037357 -1.5022886 -1.5022886 -1.5020181 -1.5020181 -1.5011806 -1.5011806 -1.4993158 -1.4993158 -1.4967166 -1.4967166 -0.2464896 -0.2464896 -0.0858100 -0.0858100 0.1852704 0.1852704 0.4229457 0.4229457 0.5002482 0.5002482 0.5008715 0.5008715 0.5069204 0.5069204 0.5229505 0.5229505 0.5594462 0.5594462 0.7832637 0.7832637 0.8597958 0.8597958 0.8659632 0.8659632 0.9950194 0.9950194 1.0116410 1.0116410 1.1116381 1.1116381 1.1720469 1.1720469 1.3338321 1.3338321 1.4071164 1.4071164 1.4531774 1.4531774 1.5822394 1.5822394 1.6561556 1.6561556 1.6628968 1.6628968 1.7018000 1.7018000 1.8641075 1.8641075 1.8829097 1.8829097 1.9160336 1.9160336 1.9541012 1.9541012 1.9584487 1.9584487 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05856 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565226 -3.2565226 -1.5162475 -1.5162475 -1.5102321 -1.5102321 -1.5083895 -1.5083895 -1.5054077 -1.5054077 -1.5037353 -1.5037353 -1.5022893 -1.5022893 -1.5020179 -1.5020179 -1.5011810 -1.5011810 -1.4993152 -1.4993152 -1.4967169 -1.4967169 -0.2464619 -0.2464619 -0.0858997 -0.0858997 0.1854078 0.1854078 0.4229455 0.4229455 0.5002207 0.5002207 0.5008790 0.5008790 0.5069486 0.5069486 0.5229193 0.5229193 0.5594065 0.5594065 0.7830570 0.7830570 0.8598927 0.8598927 0.8659925 0.8659925 0.9949567 0.9949567 1.0113822 1.0113822 1.1121364 1.1121364 1.1720918 1.1720918 1.3337643 1.3337643 1.4072208 1.4072208 1.4533364 1.4533364 1.5814835 1.5814835 1.6561514 1.6561514 1.6628997 1.6628997 1.7025536 1.7025536 1.8638759 1.8638759 1.8828217 1.8828217 1.9159793 1.9159793 1.9539652 1.9539652 1.9584276 1.9584276 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.05968 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162474 -1.5162474 -1.5102321 -1.5102321 -1.5083897 -1.5083897 -1.5054077 -1.5054077 -1.5037348 -1.5037348 -1.5022900 -1.5022900 -1.5020177 -1.5020177 -1.5011814 -1.5011814 -1.4993146 -1.4993146 -1.4967173 -1.4967173 -0.2464338 -0.2464338 -0.0859912 -0.0859912 0.1855476 0.1855476 0.4229453 0.4229453 0.5001929 0.5001929 0.5008867 0.5008867 0.5069771 0.5069771 0.5228875 0.5228875 0.5593660 0.5593660 0.7828472 0.7828472 0.8599901 0.8599901 0.8660223 0.8660223 0.9948929 0.9948929 1.0111229 1.0111229 1.1126396 1.1126396 1.1721382 1.1721382 1.3336954 1.3336954 1.4073271 1.4073271 1.4534983 1.4534983 1.5807233 1.5807233 1.6561470 1.6561470 1.6629025 1.6629025 1.7033113 1.7033113 1.8636406 1.8636406 1.8827315 1.8827315 1.9159239 1.9159239 1.9538282 1.9538282 1.9584019 1.9584019 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06081 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045173 -6.5045173 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162473 -1.5162473 -1.5102321 -1.5102321 -1.5083898 -1.5083898 -1.5054077 -1.5054077 -1.5037343 -1.5037343 -1.5022908 -1.5022908 -1.5020174 -1.5020174 -1.5011817 -1.5011817 -1.4993140 -1.4993140 -1.4967176 -1.4967176 -0.2464051 -0.2464051 -0.0860842 -0.0860842 0.1856901 0.1856901 0.4229450 0.4229450 0.5001648 0.5001648 0.5008944 0.5008944 0.5070058 0.5070058 0.5228551 0.5228551 0.5593249 0.5593249 0.7826345 0.7826345 0.8600879 0.8600879 0.8660527 0.8660527 0.9948279 0.9948279 1.0108633 1.0108633 1.1131473 1.1131473 1.1721861 1.1721861 1.3336255 1.3336255 1.4074353 1.4074353 1.4536629 1.4536629 1.5799588 1.5799588 1.6561423 1.6561423 1.6629055 1.6629055 1.7040731 1.7040731 1.8634017 1.8634017 1.8826392 1.8826392 1.9158673 1.9158673 1.9536905 1.9536905 1.9583715 1.9583715 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06194 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116849 -6.5116849 -6.5045881 -6.5045881 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162472 -1.5162472 -1.5102321 -1.5102321 -1.5083899 -1.5083899 -1.5054077 -1.5054077 -1.5037338 -1.5037338 -1.5022915 -1.5022915 -1.5020172 -1.5020172 -1.5011821 -1.5011821 -1.4993134 -1.4993134 -1.4967179 -1.4967179 -0.2463759 -0.2463759 -0.0861788 -0.0861788 0.1858350 0.1858350 0.4229447 0.4229447 0.5001365 0.5001365 0.5009022 0.5009022 0.5070349 0.5070349 0.5228221 0.5228221 0.5592831 0.5592831 0.7824189 0.7824189 0.8601860 0.8601860 0.8660836 0.8660836 0.9947617 0.9947617 1.0106036 1.0106036 1.1136595 1.1136595 1.1722354 1.1722354 1.3335546 1.3335546 1.4075456 1.4075456 1.4538303 1.4538303 1.5791904 1.5791904 1.6561374 1.6561374 1.6629085 1.6629085 1.7048386 1.7048386 1.8631594 1.8631594 1.8825448 1.8825448 1.9158097 1.9158097 1.9535521 1.9535521 1.9583361 1.9583361 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06306 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116848 -6.5116848 -6.5045880 -6.5045880 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162470 -1.5162470 -1.5102322 -1.5102322 -1.5083901 -1.5083901 -1.5054078 -1.5054078 -1.5037333 -1.5037333 -1.5022922 -1.5022922 -1.5020169 -1.5020169 -1.5011825 -1.5011825 -1.4993127 -1.4993127 -1.4967183 -1.4967183 -0.2463461 -0.2463461 -0.0862751 -0.0862751 0.1859825 0.1859825 0.4229444 0.4229444 0.5001079 0.5001079 0.5009102 0.5009102 0.5070642 0.5070642 0.5227884 0.5227884 0.5592407 0.5592407 0.7822005 0.7822005 0.8602844 0.8602844 0.8661152 0.8661152 0.9946943 0.9946943 1.0103440 1.0103440 1.1141759 1.1141759 1.1722864 1.1722864 1.3334827 1.3334827 1.4076578 1.4076578 1.4540006 1.4540006 1.5784182 1.5784182 1.6561322 1.6561322 1.6629115 1.6629115 1.7056077 1.7056077 1.8629135 1.8629135 1.8824482 1.8824482 1.9157510 1.9157510 1.9534131 1.9534131 1.9582955 1.9582955 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06419 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119947 -6.5119947 -6.5116848 -6.5116848 -6.5045880 -6.5045880 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162469 -1.5162469 -1.5102322 -1.5102322 -1.5083902 -1.5083902 -1.5054078 -1.5054078 -1.5037328 -1.5037328 -1.5022930 -1.5022930 -1.5020166 -1.5020166 -1.5011829 -1.5011829 -1.4993121 -1.4993121 -1.4967186 -1.4967186 -0.2463159 -0.2463159 -0.0863729 -0.0863729 0.1861325 0.1861325 0.4229441 0.4229441 0.5000791 0.5000791 0.5009182 0.5009182 0.5070938 0.5070938 0.5227541 0.5227541 0.5591975 0.5591975 0.7819792 0.7819792 0.8603830 0.8603830 0.8661473 0.8661473 0.9946258 0.9946258 1.0100845 1.0100845 1.1146965 1.1146965 1.1723389 1.1723389 1.3334099 1.3334099 1.4077720 1.4077720 1.4541735 1.4541735 1.5776424 1.5776424 1.6561268 1.6561268 1.6629145 1.6629145 1.7063802 1.7063802 1.8626641 1.8626641 1.8823495 1.8823495 1.9156913 1.9156913 1.9532736 1.9532736 1.9582496 1.9582496 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06532 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119948 -6.5119948 -6.5116848 -6.5116848 -6.5045880 -6.5045880 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162467 -1.5162467 -1.5102322 -1.5102322 -1.5083903 -1.5083903 -1.5054078 -1.5054078 -1.5037323 -1.5037323 -1.5022938 -1.5022938 -1.5020163 -1.5020163 -1.5011833 -1.5011833 -1.4993114 -1.4993114 -1.4967189 -1.4967189 -0.2462851 -0.2462851 -0.0864724 -0.0864724 0.1862850 0.1862850 0.4229437 0.4229437 0.5000501 0.5000501 0.5009263 0.5009263 0.5071236 0.5071236 0.5227192 0.5227192 0.5591537 0.5591537 0.7817552 0.7817552 0.8604818 0.8604818 0.8661799 0.8661799 0.9945561 0.9945561 1.0098254 1.0098254 1.1152209 1.1152209 1.1723930 1.1723930 1.3333361 1.3333361 1.4078881 1.4078881 1.4543493 1.4543493 1.5768632 1.5768632 1.6561212 1.6561212 1.6629177 1.6629177 1.7071559 1.7071559 1.8624113 1.8624113 1.8822485 1.8822485 1.9156305 1.9156305 1.9531335 1.9531335 1.9581980 1.9581980 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06644 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119948 -6.5119948 -6.5116848 -6.5116848 -6.5045880 -6.5045880 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162466 -1.5162466 -1.5102322 -1.5102322 -1.5083904 -1.5083904 -1.5054078 -1.5054078 -1.5037318 -1.5037318 -1.5022946 -1.5022946 -1.5020161 -1.5020161 -1.5011836 -1.5011836 -1.4993107 -1.4993107 -1.4967192 -1.4967192 -0.2462537 -0.2462537 -0.0865734 -0.0865734 0.1864400 0.1864400 0.4229433 0.4229433 0.5000208 0.5000208 0.5009346 0.5009346 0.5071536 0.5071536 0.5226837 0.5226837 0.5591093 0.5591093 0.7815285 0.7815285 0.8605806 0.8605806 0.8662131 0.8662131 0.9944852 0.9944852 1.0095667 1.0095667 1.1157490 1.1157490 1.1724489 1.1724489 1.3332613 1.3332613 1.4080061 1.4080061 1.4545278 1.4545278 1.5760806 1.5760806 1.6561153 1.6561153 1.6629208 1.6629208 1.7079346 1.7079346 1.8621552 1.8621552 1.8821453 1.8821453 1.9155686 1.9155686 1.9529931 1.9529931 1.9581407 1.9581407 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06757 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140706 -6.5140706 -6.5119948 -6.5119948 -6.5116848 -6.5116848 -6.5045880 -6.5045880 -6.5045174 -6.5045174 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162465 -1.5162465 -1.5102322 -1.5102322 -1.5083906 -1.5083906 -1.5054078 -1.5054078 -1.5037313 -1.5037313 -1.5022954 -1.5022954 -1.5020158 -1.5020158 -1.5011840 -1.5011840 -1.4993101 -1.4993101 -1.4967196 -1.4967196 -0.2462219 -0.2462219 -0.0866761 -0.0866761 0.1865976 0.1865976 0.4229428 0.4229428 0.4999913 0.4999913 0.5009429 0.5009429 0.5071839 0.5071839 0.5226475 0.5226475 0.5590642 0.5590642 0.7812991 0.7812991 0.8606794 0.8606794 0.8662469 0.8662469 0.9944132 0.9944132 1.0093087 1.0093087 1.1162806 1.1162806 1.1725065 1.1725065 1.3331856 1.3331856 1.4081261 1.4081261 1.4547090 1.4547090 1.5752950 1.5752950 1.6561092 1.6561092 1.6629240 1.6629240 1.7087162 1.7087162 1.8618957 1.8618957 1.8820399 1.8820399 1.9155057 1.9155057 1.9528525 1.9528525 1.9580774 1.9580774 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.06869 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140913 -6.5140913 -6.5140705 -6.5140705 -6.5119948 -6.5119948 -6.5116848 -6.5116848 -6.5045879 -6.5045879 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162463 -1.5162463 -1.5102322 -1.5102322 -1.5083907 -1.5083907 -1.5054079 -1.5054079 -1.5037308 -1.5037308 -1.5022962 -1.5022962 -1.5020155 -1.5020155 -1.5011844 -1.5011844 -1.4993094 -1.4993094 -1.4967199 -1.4967199 -0.2461895 -0.2461895 -0.0867803 -0.0867803 0.1867575 0.1867575 0.4229423 0.4229423 0.4999616 0.4999616 0.5009513 0.5009513 0.5072145 0.5072145 0.5226107 0.5226107 0.5590184 0.5590184 0.7810671 0.7810671 0.8607782 0.8607782 0.8662813 0.8662813 0.9943401 0.9943401 1.0090514 1.0090514 1.1168157 1.1168157 1.1725659 1.1725659 1.3331091 1.3331091 1.4082481 1.4082481 1.4548929 1.4548929 1.5745063 1.5745063 1.6561028 1.6561028 1.6629272 1.6629272 1.7095004 1.7095004 1.8616328 1.8616328 1.8819321 1.8819321 1.9154417 1.9154417 1.9527116 1.9527116 1.9580080 1.9580080 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.06982 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119948 -6.5119948 -6.5116847 -6.5116847 -6.5045879 -6.5045879 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162462 -1.5162462 -1.5102322 -1.5102322 -1.5083908 -1.5083908 -1.5054079 -1.5054079 -1.5037302 -1.5037302 -1.5022970 -1.5022970 -1.5020152 -1.5020152 -1.5011848 -1.5011848 -1.4993087 -1.4993087 -1.4967202 -1.4967202 -0.2461566 -0.2461566 -0.0868860 -0.0868860 0.1869200 0.1869200 0.4229418 0.4229418 0.4999317 0.4999317 0.5009598 0.5009598 0.5072452 0.5072452 0.5225733 0.5225733 0.5589720 0.5589720 0.7808325 0.7808325 0.8608768 0.8608768 0.8663162 0.8663162 0.9942658 0.9942658 1.0087950 1.0087950 1.1173539 1.1173539 1.1726272 1.1726272 1.3330316 1.3330316 1.4083720 1.4083720 1.4550795 1.4550795 1.5737148 1.5737148 1.6560963 1.6560963 1.6629305 1.6629305 1.7102870 1.7102870 1.8613667 1.8613667 1.8818222 1.8818222 1.9153767 1.9153767 1.9525705 1.9525705 1.9579323 1.9579323 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07095 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119948 -6.5119948 -6.5116847 -6.5116847 -6.5045879 -6.5045879 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162460 -1.5162460 -1.5102322 -1.5102322 -1.5083909 -1.5083909 -1.5054079 -1.5054079 -1.5037297 -1.5037297 -1.5022978 -1.5022978 -1.5020149 -1.5020149 -1.5011852 -1.5011852 -1.4993080 -1.4993080 -1.4967206 -1.4967206 -0.2461231 -0.2461231 -0.0869934 -0.0869934 0.1870850 0.1870850 0.4229412 0.4229412 0.4999016 0.4999016 0.5009683 0.5009683 0.5072761 0.5072761 0.5225353 0.5225353 0.5589250 0.5589250 0.7805953 0.7805953 0.8609753 0.8609753 0.8663517 0.8663517 0.9941903 0.9941903 1.0085396 1.0085396 1.1178951 1.1178951 1.1726903 1.1726903 1.3329533 1.3329533 1.4084978 1.4084978 1.4552688 1.4552688 1.5729206 1.5729206 1.6560895 1.6560895 1.6629338 1.6629338 1.7110760 1.7110760 1.8610974 1.8610974 1.8817099 1.8817099 1.9153107 1.9153107 1.9524294 1.9524294 1.9578501 1.9578501 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.07207 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119949 -6.5119949 -6.5116847 -6.5116847 -6.5045879 -6.5045879 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162459 -1.5162459 -1.5102322 -1.5102322 -1.5083911 -1.5083911 -1.5054079 -1.5054079 -1.5037291 -1.5037291 -1.5022986 -1.5022986 -1.5020145 -1.5020145 -1.5011857 -1.5011857 -1.4993072 -1.4993072 -1.4967209 -1.4967209 -0.2460891 -0.2460891 -0.0871022 -0.0871022 0.1872524 0.1872524 0.4229406 0.4229406 0.4998713 0.4998713 0.5009770 0.5009770 0.5073073 0.5073073 0.5224966 0.5224966 0.5588773 0.5588773 0.7803557 0.7803557 0.8610735 0.8610735 0.8663877 0.8663877 0.9941138 0.9941138 1.0082853 1.0082853 1.1184392 1.1184392 1.1727554 1.1727554 1.3328741 1.3328741 1.4086256 1.4086256 1.4554608 1.4554608 1.5721238 1.5721238 1.6560825 1.6560825 1.6629372 1.6629372 1.7118672 1.7118672 1.8608249 1.8608249 1.8815953 1.8815953 1.9152437 1.9152437 1.9522884 1.9522884 1.9577612 1.9577612 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07320 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119949 -6.5119949 -6.5116847 -6.5116847 -6.5045878 -6.5045878 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162457 -1.5162457 -1.5102322 -1.5102322 -1.5083912 -1.5083912 -1.5054079 -1.5054079 -1.5037285 -1.5037285 -1.5022995 -1.5022995 -1.5020142 -1.5020142 -1.5011861 -1.5011861 -1.4993065 -1.4993065 -1.4967212 -1.4967212 -0.2460546 -0.2460546 -0.0872127 -0.0872127 0.1874222 0.1874222 0.4229400 0.4229400 0.4998408 0.4998408 0.5009857 0.5009857 0.5073387 0.5073387 0.5224573 0.5224573 0.5588290 0.5588290 0.7801135 0.7801135 0.8611714 0.8611714 0.8664243 0.8664243 0.9940360 0.9940360 1.0080323 1.0080323 1.1189859 1.1189859 1.1728226 1.1728226 1.3327940 1.3327940 1.4087553 1.4087553 1.4556554 1.4556554 1.5713246 1.5713246 1.6560753 1.6560753 1.6629406 1.6629406 1.7126604 1.7126604 1.8605492 1.8605492 1.8814784 1.8814784 1.9151756 1.9151756 1.9521474 1.9521474 1.9576655 1.9576655 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07432 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119949 -6.5119949 -6.5116847 -6.5116847 -6.5045878 -6.5045878 -6.5045175 -6.5045175 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162455 -1.5162455 -1.5102322 -1.5102322 -1.5083913 -1.5083913 -1.5054080 -1.5054080 -1.5037280 -1.5037280 -1.5023004 -1.5023004 -1.5020139 -1.5020139 -1.5011865 -1.5011865 -1.4993058 -1.4993058 -1.4967216 -1.4967216 -0.2460196 -0.2460196 -0.0873246 -0.0873246 0.1875946 0.1875946 0.4229393 0.4229393 0.4998101 0.4998101 0.5009945 0.5009945 0.5073702 0.5073702 0.5224174 0.5224174 0.5587800 0.5587800 0.7798690 0.7798690 0.8612690 0.8612690 0.8664615 0.8664615 0.9939572 0.9939572 1.0077807 1.0077807 1.1195351 1.1195351 1.1728918 1.1728918 1.3327132 1.3327132 1.4088869 1.4088869 1.4558527 1.4558527 1.5705231 1.5705231 1.6560679 1.6560679 1.6629440 1.6629440 1.7134554 1.7134554 1.8602703 1.8602703 1.8813591 1.8813591 1.9151066 1.9151066 1.9520066 1.9520066 1.9575629 1.9575629 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07545 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119949 -6.5119949 -6.5116847 -6.5116847 -6.5045878 -6.5045878 -6.5045176 -6.5045176 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162454 -1.5162454 -1.5102322 -1.5102322 -1.5083914 -1.5083914 -1.5054080 -1.5054080 -1.5037274 -1.5037274 -1.5023012 -1.5023012 -1.5020135 -1.5020135 -1.5011869 -1.5011869 -1.4993050 -1.4993050 -1.4967219 -1.4967219 -0.2459840 -0.2459840 -0.0874381 -0.0874381 0.1877693 0.1877693 0.4229386 0.4229386 0.4997792 0.4997792 0.5010034 0.5010034 0.5074020 0.5074020 0.5223768 0.5223768 0.5587305 0.5587305 0.7796220 0.7796220 0.8613661 0.8613661 0.8664993 0.8664993 0.9938772 0.9938772 1.0075306 1.0075306 1.1200866 1.1200866 1.1729633 1.1729633 1.3326315 1.3326315 1.4090204 1.4090204 1.4560526 1.4560526 1.5697193 1.5697193 1.6560603 1.6560603 1.6629475 1.6629475 1.7142522 1.7142522 1.8599884 1.8599884 1.8812374 1.8812374 1.9150366 1.9150366 1.9518660 1.9518660 1.9574533 1.9574533 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.07658 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119949 -6.5119949 -6.5116846 -6.5116846 -6.5045878 -6.5045878 -6.5045176 -6.5045176 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162452 -1.5162452 -1.5102322 -1.5102322 -1.5083915 -1.5083915 -1.5054080 -1.5054080 -1.5037268 -1.5037268 -1.5023021 -1.5023021 -1.5020132 -1.5020132 -1.5011873 -1.5011873 -1.4993042 -1.4993042 -1.4967223 -1.4967223 -0.2459479 -0.2459479 -0.0875531 -0.0875531 0.1879465 0.1879465 0.4229378 0.4229378 0.4997482 0.4997482 0.5010123 0.5010123 0.5074339 0.5074339 0.5223356 0.5223356 0.5586803 0.5586803 0.7793727 0.7793727 0.8614627 0.8614627 0.8665376 0.8665376 0.9937960 0.9937960 1.0072822 1.0072822 1.1206403 1.1206403 1.1730369 1.1730369 1.3325490 1.3325490 1.4091559 1.4091559 1.4562551 1.4562551 1.5689134 1.5689134 1.6560525 1.6560525 1.6629510 1.6629510 1.7150505 1.7150505 1.8597034 1.8597034 1.8811134 1.8811134 1.9149657 1.9149657 1.9517257 1.9517257 1.9573364 1.9573364 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.07770 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116846 -6.5116846 -6.5045877 -6.5045877 -6.5045176 -6.5045176 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162451 -1.5162451 -1.5102322 -1.5102322 -1.5083916 -1.5083916 -1.5054080 -1.5054080 -1.5037262 -1.5037262 -1.5023030 -1.5023030 -1.5020128 -1.5020128 -1.5011877 -1.5011877 -1.4993035 -1.4993035 -1.4967226 -1.4967226 -0.2459113 -0.2459113 -0.0876697 -0.0876697 0.1881261 0.1881261 0.4229370 0.4229370 0.4997170 0.4997170 0.5010213 0.5010213 0.5074660 0.5074660 0.5222938 0.5222938 0.5586296 0.5586296 0.7791212 0.7791212 0.8615588 0.8615588 0.8665764 0.8665764 0.9937138 0.9937138 1.0070355 1.0070355 1.1211959 1.1211959 1.1731128 1.1731128 1.3324658 1.3324658 1.4092932 1.4092932 1.4564602 1.4564602 1.5681056 1.5681056 1.6560445 1.6560445 1.6629546 1.6629546 1.7158502 1.7158502 1.8594154 1.8594154 1.8809870 1.8809870 1.9148938 1.9148938 1.9515859 1.9515859 1.9572123 1.9572123 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 96 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.07883 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116846 -6.5116846 -6.5045877 -6.5045877 -6.5045176 -6.5045176 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162449 -1.5162449 -1.5102322 -1.5102322 -1.5083918 -1.5083918 -1.5054080 -1.5054080 -1.5037256 -1.5037256 -1.5023039 -1.5023039 -1.5020125 -1.5020125 -1.5011882 -1.5011882 -1.4993027 -1.4993027 -1.4967229 -1.4967229 -0.2458742 -0.2458742 -0.0877877 -0.0877877 0.1883081 0.1883081 0.4229361 0.4229361 0.4996857 0.4996857 0.5010303 0.5010303 0.5074982 0.5074982 0.5222514 0.5222514 0.5585782 0.5585782 0.7788673 0.7788673 0.8616542 0.8616542 0.8666159 0.8666159 0.9936304 0.9936304 1.0067907 1.0067907 1.1217533 1.1217533 1.1731911 1.1731911 1.3323818 1.3323818 1.4094325 1.4094325 1.4566678 1.4566678 1.5672959 1.5672959 1.6560362 1.6560362 1.6629582 1.6629582 1.7166513 1.7166513 1.8591244 1.8591244 1.8808582 1.8808582 1.9148210 1.9148210 1.9514465 1.9514465 1.9570807 1.9570807 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.07995 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116846 -6.5116846 -6.5045877 -6.5045877 -6.5045176 -6.5045176 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162447 -1.5162447 -1.5102322 -1.5102322 -1.5083919 -1.5083919 -1.5054081 -1.5054081 -1.5037250 -1.5037250 -1.5023048 -1.5023048 -1.5020121 -1.5020121 -1.5011886 -1.5011886 -1.4993019 -1.4993019 -1.4967233 -1.4967233 -0.2458365 -0.2458365 -0.0879073 -0.0879073 0.1884926 0.1884926 0.4229352 0.4229352 0.4996542 0.4996542 0.5010394 0.5010394 0.5075307 0.5075307 0.5222083 0.5222083 0.5585262 0.5585262 0.7786112 0.7786112 0.8617489 0.8617489 0.8666558 0.8666558 0.9935459 0.9935459 1.0065479 1.0065479 1.1223124 1.1223124 1.1732719 1.1732719 1.3322971 1.3322971 1.4095737 1.4095737 1.4568780 1.4568780 1.5664844 1.5664844 1.6560279 1.6560279 1.6629618 1.6629618 1.7174535 1.7174535 1.8588305 1.8588305 1.8807270 1.8807270 1.9147472 1.9147472 1.9513076 1.9513076 1.9569416 1.9569416 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08108 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140914 -6.5140914 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116846 -6.5116846 -6.5045877 -6.5045877 -6.5045177 -6.5045177 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162445 -1.5162445 -1.5102322 -1.5102322 -1.5083920 -1.5083920 -1.5054081 -1.5054081 -1.5037243 -1.5037243 -1.5023058 -1.5023058 -1.5020117 -1.5020117 -1.5011890 -1.5011890 -1.4993011 -1.4993011 -1.4967236 -1.4967236 -0.2457983 -0.2457983 -0.0880283 -0.0880283 0.1886794 0.1886794 0.4229342 0.4229342 0.4996226 0.4996226 0.5010486 0.5010486 0.5075633 0.5075633 0.5221646 0.5221646 0.5584737 0.5584737 0.7783530 0.7783530 0.8618430 0.8618430 0.8666964 0.8666964 0.9934603 0.9934603 1.0063071 1.0063071 1.1228728 1.1228728 1.1733552 1.1733552 1.3322117 1.3322117 1.4097167 1.4097167 1.4570908 1.4570908 1.5656712 1.5656712 1.6560193 1.6560193 1.6629654 1.6629654 1.7182567 1.7182567 1.8585336 1.8585336 1.8805933 1.8805933 1.9146726 1.9146726 1.9511693 1.9511693 1.9567950 1.9567950 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08221 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116845 -6.5116845 -6.5045876 -6.5045876 -6.5045177 -6.5045177 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162444 -1.5162444 -1.5102322 -1.5102322 -1.5083921 -1.5083921 -1.5054081 -1.5054081 -1.5037237 -1.5037237 -1.5023067 -1.5023067 -1.5020114 -1.5020114 -1.5011895 -1.5011895 -1.4993003 -1.4993003 -1.4967240 -1.4967240 -0.2457596 -0.2457596 -0.0881508 -0.0881508 0.1888686 0.1888686 0.4229331 0.4229331 0.4995908 0.4995908 0.5010578 0.5010578 0.5075960 0.5075960 0.5221203 0.5221203 0.5584205 0.5584205 0.7780925 0.7780925 0.8619362 0.8619362 0.8667375 0.8667375 0.9933735 0.9933735 1.0060686 1.0060686 1.1234345 1.1234345 1.1734411 1.1734411 1.3321255 1.3321255 1.4098617 1.4098617 1.4573061 1.4573061 1.5648564 1.5648564 1.6560105 1.6560105 1.6629691 1.6629691 1.7190609 1.7190609 1.8582339 1.8582339 1.8804572 1.8804572 1.9145971 1.9145971 1.9510317 1.9510317 1.9566407 1.9566407 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08333 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140705 -6.5140705 -6.5119950 -6.5119950 -6.5116845 -6.5116845 -6.5045876 -6.5045876 -6.5045177 -6.5045177 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162442 -1.5162442 -1.5102322 -1.5102322 -1.5083922 -1.5083922 -1.5054081 -1.5054081 -1.5037231 -1.5037231 -1.5023076 -1.5023076 -1.5020110 -1.5020110 -1.5011899 -1.5011899 -1.4992994 -1.4992994 -1.4967243 -1.4967243 -0.2457203 -0.2457203 -0.0882748 -0.0882748 0.1890603 0.1890603 0.4229320 0.4229320 0.4995589 0.4995589 0.5010670 0.5010670 0.5076289 0.5076289 0.5220754 0.5220754 0.5583668 0.5583668 0.7778300 0.7778300 0.8620285 0.8620285 0.8667792 0.8667792 0.9932857 0.9932857 1.0058323 1.0058323 1.1239973 1.1239973 1.1735297 1.1735297 1.3320387 1.3320387 1.4100086 1.4100086 1.4575239 1.4575239 1.5640401 1.5640401 1.6560015 1.6560015 1.6629728 1.6629728 1.7198658 1.7198658 1.8579313 1.8579313 1.8803186 1.8803186 1.9145207 1.9145207 1.9508948 1.9508948 1.9564787 1.9564787 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08446 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140705 -6.5140705 -6.5119951 -6.5119951 -6.5116845 -6.5116845 -6.5045876 -6.5045876 -6.5045177 -6.5045177 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162440 -1.5162440 -1.5102322 -1.5102322 -1.5083923 -1.5083923 -1.5054081 -1.5054081 -1.5037224 -1.5037224 -1.5023086 -1.5023086 -1.5020106 -1.5020106 -1.5011904 -1.5011904 -1.4992986 -1.4992986 -1.4967246 -1.4967246 -0.2456806 -0.2456806 -0.0884003 -0.0884003 0.1892542 0.1892542 0.4229309 0.4229309 0.4995268 0.4995268 0.5010763 0.5010763 0.5076619 0.5076619 0.5220298 0.5220298 0.5583126 0.5583126 0.7775654 0.7775654 0.8621200 0.8621200 0.8668214 0.8668214 0.9931967 0.9931967 1.0055985 1.0055985 1.1245609 1.1245609 1.1736211 1.1736211 1.3319512 1.3319512 1.4101573 1.4101573 1.4577442 1.4577442 1.5632224 1.5632224 1.6559924 1.6559924 1.6629766 1.6629766 1.7206714 1.7206714 1.8576258 1.8576258 1.8801775 1.8801775 1.9144435 1.9144435 1.9507587 1.9507587 1.9563090 1.9563090 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 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.08559 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140705 -6.5140705 -6.5119951 -6.5119951 -6.5116845 -6.5116845 -6.5045875 -6.5045875 -6.5045177 -6.5045177 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162438 -1.5162438 -1.5102322 -1.5102322 -1.5083924 -1.5083924 -1.5054082 -1.5054082 -1.5037217 -1.5037217 -1.5023096 -1.5023096 -1.5020102 -1.5020102 -1.5011908 -1.5011908 -1.4992978 -1.4992978 -1.4967250 -1.4967250 -0.2456403 -0.2456403 -0.0885272 -0.0885272 0.1894506 0.1894506 0.4229297 0.4229297 0.4994946 0.4994946 0.5010856 0.5010856 0.5076951 0.5076951 0.5219836 0.5219836 0.5582577 0.5582577 0.7772988 0.7772988 0.8622105 0.8622105 0.8668642 0.8668642 0.9931066 0.9931066 1.0053671 1.0053671 1.1251253 1.1251253 1.1737154 1.1737154 1.3318631 1.3318631 1.4103079 1.4103079 1.4579670 1.4579670 1.5624034 1.5624034 1.6559831 1.6559831 1.6629804 1.6629804 1.7214776 1.7214776 1.8573176 1.8573176 1.8800340 1.8800340 1.9143655 1.9143655 1.9506235 1.9506235 1.9561315 1.9561315 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08671 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119951 -6.5119951 -6.5116845 -6.5116845 -6.5045875 -6.5045875 -6.5045178 -6.5045178 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162436 -1.5162436 -1.5102322 -1.5102322 -1.5083925 -1.5083925 -1.5054082 -1.5054082 -1.5037211 -1.5037211 -1.5023105 -1.5023105 -1.5020098 -1.5020098 -1.5011913 -1.5011913 -1.4992969 -1.4992969 -1.4967253 -1.4967253 -0.2455994 -0.2455994 -0.0886556 -0.0886556 0.1896493 0.1896493 0.4229284 0.4229284 0.4994623 0.4994623 0.5010949 0.5010949 0.5077284 0.5077284 0.5219368 0.5219368 0.5582023 0.5582023 0.7770301 0.7770301 0.8622999 0.8622999 0.8669076 0.8669076 0.9930155 0.9930155 1.0051384 1.0051384 1.1256901 1.1256901 1.1738126 1.1738126 1.3317743 1.3317743 1.4104604 1.4104604 1.4581922 1.4581922 1.5615831 1.5615831 1.6559736 1.6559736 1.6629842 1.6629842 1.7222841 1.7222841 1.8570067 1.8570067 1.8798880 1.8798880 1.9142867 1.9142867 1.9504892 1.9504892 1.9559463 1.9559463 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08784 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119951 -6.5119951 -6.5116844 -6.5116844 -6.5045875 -6.5045875 -6.5045178 -6.5045178 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162435 -1.5162435 -1.5102322 -1.5102322 -1.5083926 -1.5083926 -1.5054082 -1.5054082 -1.5037204 -1.5037204 -1.5023115 -1.5023115 -1.5020093 -1.5020093 -1.5011917 -1.5011917 -1.4992961 -1.4992961 -1.4967257 -1.4967257 -0.2455581 -0.2455581 -0.0887855 -0.0887855 0.1898503 0.1898503 0.4229270 0.4229270 0.4994299 0.4994299 0.5011042 0.5011042 0.5077619 0.5077619 0.5218894 0.5218894 0.5581464 0.5581464 0.7767595 0.7767595 0.8623883 0.8623883 0.8669515 0.8669515 0.9929232 0.9929232 1.0049124 1.0049124 1.1262553 1.1262553 1.1739129 1.1739129 1.3316850 1.3316850 1.4106148 1.4106148 1.4584199 1.4584199 1.5607616 1.5607616 1.6559639 1.6559639 1.6629880 1.6629880 1.7230910 1.7230910 1.8566930 1.8566930 1.8797396 1.8797396 1.9142071 1.9142071 1.9503559 1.9503559 1.9557532 1.9557532 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.08896 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119951 -6.5119951 -6.5116844 -6.5116844 -6.5045874 -6.5045874 -6.5045178 -6.5045178 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162433 -1.5162433 -1.5102322 -1.5102322 -1.5083927 -1.5083927 -1.5054082 -1.5054082 -1.5037197 -1.5037197 -1.5023125 -1.5023125 -1.5020089 -1.5020089 -1.5011922 -1.5011922 -1.4992952 -1.4992952 -1.4967260 -1.4967260 -0.2455162 -0.2455162 -0.0889167 -0.0889167 0.1900537 0.1900537 0.4229256 0.4229256 0.4993974 0.4993974 0.5011136 0.5011136 0.5077954 0.5077954 0.5218413 0.5218413 0.5580899 0.5580899 0.7764870 0.7764870 0.8624755 0.8624755 0.8669960 0.8669960 0.9928298 0.9928298 1.0046891 1.0046891 1.1268207 1.1268207 1.1740164 1.1740164 1.3315950 1.3315950 1.4107711 1.4107711 1.4586500 1.4586500 1.5599391 1.5599391 1.6559541 1.6559541 1.6629919 1.6629919 1.7238980 1.7238980 1.8563766 1.8563766 1.8795886 1.8795886 1.9141267 1.9141267 1.9502235 1.9502235 1.9555524 1.9555524 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.09009 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119951 -6.5119951 -6.5116844 -6.5116844 -6.5045874 -6.5045874 -6.5045178 -6.5045178 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162431 -1.5162431 -1.5102321 -1.5102321 -1.5083928 -1.5083928 -1.5054082 -1.5054082 -1.5037190 -1.5037190 -1.5023135 -1.5023135 -1.5020085 -1.5020085 -1.5011927 -1.5011927 -1.4992943 -1.4992943 -1.4967264 -1.4967264 -0.2454738 -0.2454738 -0.0890494 -0.0890494 0.1902594 0.1902594 0.4229241 0.4229241 0.4993648 0.4993648 0.5011230 0.5011230 0.5078291 0.5078291 0.5217927 0.5217927 0.5580329 0.5580329 0.7762125 0.7762125 0.8625615 0.8625615 0.8670411 0.8670411 0.9927354 0.9927354 1.0044688 1.0044688 1.1273860 1.1273860 1.1741232 1.1741232 1.3315045 1.3315045 1.4109292 1.4109292 1.4588826 1.4588826 1.5591156 1.5591156 1.6559441 1.6559441 1.6629957 1.6629957 1.7247052 1.7247052 1.8560576 1.8560576 1.8794351 1.8794351 1.9140457 1.9140457 1.9500923 1.9500923 1.9553439 1.9553439 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.09122 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119952 -6.5119952 -6.5116844 -6.5116844 -6.5045874 -6.5045874 -6.5045178 -6.5045178 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162429 -1.5162429 -1.5102321 -1.5102321 -1.5083929 -1.5083929 -1.5054083 -1.5054083 -1.5037183 -1.5037183 -1.5023146 -1.5023146 -1.5020081 -1.5020081 -1.5011931 -1.5011931 -1.4992934 -1.4992934 -1.4967267 -1.4967267 -0.2454309 -0.2454309 -0.0891835 -0.0891835 0.1904675 0.1904675 0.4229226 0.4229226 0.4993320 0.4993320 0.5011324 0.5011324 0.5078629 0.5078629 0.5217434 0.5217434 0.5579753 0.5579753 0.7759362 0.7759362 0.8626463 0.8626463 0.8670867 0.8670867 0.9926398 0.9926398 1.0042514 1.0042514 1.1279511 1.1279511 1.1742334 1.1742334 1.3314134 1.3314134 1.4110891 1.4110891 1.4591175 1.4591175 1.5582911 1.5582911 1.6559339 1.6559339 1.6629997 1.6629997 1.7255123 1.7255123 1.8557359 1.8557359 1.8792792 1.8792792 1.9139639 1.9139639 1.9499622 1.9499622 1.9551276 1.9551276 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 96 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09234 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119952 -6.5119952 -6.5116844 -6.5116844 -6.5045874 -6.5045874 -6.5045179 -6.5045179 -5.7619210 -5.7619210 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565225 -3.2565225 -1.5162427 -1.5162427 -1.5102321 -1.5102321 -1.5083929 -1.5083929 -1.5054083 -1.5054083 -1.5037176 -1.5037176 -1.5023156 -1.5023156 -1.5020076 -1.5020076 -1.5011936 -1.5011936 -1.4992925 -1.4992925 -1.4967271 -1.4967271 -0.2453875 -0.2453875 -0.0893191 -0.0893191 0.1906778 0.1906778 0.4229210 0.4229210 0.4992992 0.4992992 0.5011418 0.5011418 0.5078968 0.5078968 0.5216935 0.5216935 0.5579172 0.5579172 0.7756581 0.7756581 0.8627297 0.8627297 0.8671328 0.8671328 0.9925432 0.9925432 1.0040372 1.0040372 1.1285157 1.1285157 1.1743471 1.1743471 1.3313218 1.3313218 1.4112510 1.4112510 1.4593548 1.4593548 1.5574657 1.5574657 1.6559236 1.6559236 1.6630036 1.6630036 1.7263192 1.7263192 1.8554116 1.8554116 1.8791207 1.8791207 1.9138815 1.9138815 1.9498333 1.9498333 1.9549037 1.9549037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09347 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119965 -6.5119965 -6.5116857 -6.5116857 -6.5045915 -6.5045915 -6.5045179 -6.5045179 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162466 -1.5162466 -1.5102419 -1.5102419 -1.5083930 -1.5083930 -1.5054083 -1.5054083 -1.5037571 -1.5037571 -1.5023213 -1.5023213 -1.5020072 -1.5020072 -1.5011941 -1.5011941 -1.4993366 -1.4993366 -1.4967397 -1.4967397 -0.2453436 -0.2453436 -0.0894563 -0.0894563 0.1908904 0.1908904 0.4229184 0.4229184 0.4992663 0.4992663 0.5011496 0.5011496 0.5079308 0.5079308 0.5216414 0.5216414 0.5578584 0.5578584 0.7753768 0.7753768 0.8628096 0.8628096 0.8671796 0.8671796 0.9924455 0.9924455 1.0038241 1.0038241 1.1290791 1.1290791 1.1744631 1.1744631 1.3312293 1.3312293 1.4114146 1.4114146 1.4595935 1.4595935 1.5566371 1.5566371 1.6559082 1.6559082 1.6630076 1.6630076 1.7271214 1.7271214 1.8550848 1.8550848 1.8789236 1.8789236 1.9137896 1.9137896 1.9496995 1.9496995 1.9546722 1.9546722 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09459 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119966 -6.5119966 -6.5116857 -6.5116857 -6.5045915 -6.5045915 -6.5045179 -6.5045179 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162464 -1.5162464 -1.5102419 -1.5102419 -1.5083931 -1.5083931 -1.5054083 -1.5054083 -1.5037565 -1.5037565 -1.5023224 -1.5023224 -1.5020067 -1.5020067 -1.5011946 -1.5011946 -1.4993358 -1.4993358 -1.4967401 -1.4967401 -0.2452991 -0.2452991 -0.0895947 -0.0895947 0.1911053 0.1911053 0.4229166 0.4229166 0.4992333 0.4992333 0.5011590 0.5011590 0.5079650 0.5079650 0.5215902 0.5215902 0.5577993 0.5577993 0.7750951 0.7750951 0.8628903 0.8628903 0.8672269 0.8672269 0.9923467 0.9923467 1.0036162 1.0036162 1.1296423 1.1296423 1.1745842 1.1745842 1.3311367 1.3311367 1.4115802 1.4115802 1.4598355 1.4598355 1.5558102 1.5558102 1.6558975 1.6558975 1.6630115 1.6630115 1.7279278 1.7279278 1.8547554 1.8547554 1.8787599 1.8787599 1.9137057 1.9137057 1.9495734 1.9495734 1.9544331 1.9544331 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09572 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140704 -6.5140704 -6.5119966 -6.5119966 -6.5116857 -6.5116857 -6.5045914 -6.5045914 -6.5045180 -6.5045180 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162462 -1.5162462 -1.5102419 -1.5102419 -1.5083932 -1.5083932 -1.5054083 -1.5054083 -1.5037559 -1.5037559 -1.5023235 -1.5023235 -1.5020062 -1.5020062 -1.5011951 -1.5011951 -1.4993349 -1.4993349 -1.4967405 -1.4967405 -0.2452542 -0.2452542 -0.0897344 -0.0897344 0.1913226 0.1913226 0.4229147 0.4229147 0.4992002 0.4992002 0.5011683 0.5011683 0.5079992 0.5079992 0.5215385 0.5215385 0.5577397 0.5577397 0.7748117 0.7748117 0.8629695 0.8629695 0.8672747 0.8672747 0.9922468 0.9922468 1.0034116 1.0034116 1.1302044 1.1302044 1.1747091 1.1747091 1.3310435 1.3310435 1.4117475 1.4117475 1.4600799 1.4600799 1.5549826 1.5549826 1.6558866 1.6558866 1.6630155 1.6630155 1.7287336 1.7287336 1.8544235 1.8544235 1.8785938 1.8785938 1.9136212 1.9136212 1.9494486 1.9494486 1.9541866 1.9541866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09685 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140704 -6.5140704 -6.5119966 -6.5119966 -6.5116857 -6.5116857 -6.5045914 -6.5045914 -6.5045180 -6.5045180 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162460 -1.5162460 -1.5102420 -1.5102420 -1.5083933 -1.5083933 -1.5054083 -1.5054083 -1.5037553 -1.5037553 -1.5023246 -1.5023246 -1.5020058 -1.5020058 -1.5011955 -1.5011955 -1.4993341 -1.4993341 -1.4967409 -1.4967409 -0.2452086 -0.2452086 -0.0898755 -0.0898755 0.1915421 0.1915421 0.4229128 0.4229128 0.4991670 0.4991670 0.5011777 0.5011777 0.5080335 0.5080335 0.5214861 0.5214861 0.5576796 0.5576796 0.7745265 0.7745265 0.8630472 0.8630472 0.8673231 0.8673231 0.9921459 0.9921459 1.0032104 1.0032104 1.1307654 1.1307654 1.1748380 1.1748380 1.3309500 1.3309500 1.4119167 1.4119167 1.4603266 1.4603266 1.5541544 1.5541544 1.6558756 1.6558756 1.6630196 1.6630196 1.7295389 1.7295389 1.8540891 1.8540891 1.8784252 1.8784252 1.9135361 1.9135361 1.9493252 1.9493252 1.9539327 1.9539327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.09797 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140704 -6.5140704 -6.5119966 -6.5119966 -6.5116857 -6.5116857 -6.5045914 -6.5045914 -6.5045180 -6.5045180 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162458 -1.5162458 -1.5102420 -1.5102420 -1.5083934 -1.5083934 -1.5054084 -1.5054084 -1.5037546 -1.5037546 -1.5023257 -1.5023257 -1.5020053 -1.5020053 -1.5011960 -1.5011960 -1.4993332 -1.4993332 -1.4967413 -1.4967413 -0.2451626 -0.2451626 -0.0900179 -0.0900179 0.1917638 0.1917638 0.4229108 0.4229108 0.4991337 0.4991337 0.5011870 0.5011870 0.5080679 0.5080679 0.5214331 0.5214331 0.5576190 0.5576190 0.7742397 0.7742397 0.8631234 0.8631234 0.8673721 0.8673721 0.9920439 0.9920439 1.0030127 1.0030127 1.1313249 1.1313249 1.1749710 1.1749710 1.3308559 1.3308559 1.4120877 1.4120877 1.4605756 1.4605756 1.5533257 1.5533257 1.6558645 1.6558645 1.6630236 1.6630236 1.7303435 1.7303435 1.8537523 1.8537523 1.8782542 1.8782542 1.9134505 1.9134505 1.9492033 1.9492033 1.9536715 1.9536715 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.09910 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140704 -6.5140704 -6.5119966 -6.5119966 -6.5116856 -6.5116856 -6.5045914 -6.5045914 -6.5045180 -6.5045180 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162456 -1.5162456 -1.5102420 -1.5102420 -1.5083935 -1.5083935 -1.5054084 -1.5054084 -1.5037540 -1.5037540 -1.5023268 -1.5023268 -1.5020048 -1.5020048 -1.5011965 -1.5011965 -1.4993323 -1.4993323 -1.4967417 -1.4967417 -0.2451161 -0.2451161 -0.0901617 -0.0901617 0.1919879 0.1919879 0.4229087 0.4229087 0.4991003 0.4991003 0.5011962 0.5011962 0.5081024 0.5081024 0.5213795 0.5213795 0.5575579 0.5575579 0.7739513 0.7739513 0.8631980 0.8631980 0.8674216 0.8674216 0.9919408 0.9919408 1.0028186 1.0028186 1.1318827 1.1318827 1.1751083 1.1751083 1.3307615 1.3307615 1.4122606 1.4122606 1.4608268 1.4608268 1.5524965 1.5524965 1.6558532 1.6558532 1.6630277 1.6630277 1.7311473 1.7311473 1.8534130 1.8534130 1.8780806 1.8780806 1.9133644 1.9133644 1.9490827 1.9490827 1.9534031 1.9534031 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10023 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119967 -6.5119967 -6.5116856 -6.5116856 -6.5045913 -6.5045913 -6.5045181 -6.5045181 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162454 -1.5162454 -1.5102420 -1.5102420 -1.5083935 -1.5083935 -1.5054084 -1.5054084 -1.5037533 -1.5037533 -1.5023280 -1.5023280 -1.5020043 -1.5020043 -1.5011970 -1.5011970 -1.4993315 -1.4993315 -1.4967421 -1.4967421 -0.2450690 -0.2450690 -0.0903069 -0.0903069 0.1922141 0.1922141 0.4229065 0.4229065 0.4990669 0.4990669 0.5012055 0.5012055 0.5081370 0.5081370 0.5213253 0.5213253 0.5574964 0.5574964 0.7736612 0.7736612 0.8632709 0.8632709 0.8674717 0.8674717 0.9918367 0.9918367 1.0026281 1.0026281 1.1324387 1.1324387 1.1752500 1.1752500 1.3306667 1.3306667 1.4124353 1.4124353 1.4610803 1.4610803 1.5516668 1.5516668 1.6558417 1.6558417 1.6630317 1.6630317 1.7319502 1.7319502 1.8530713 1.8530713 1.8779047 1.8779047 1.9132778 1.9132778 1.9489637 1.9489637 1.9531277 1.9531277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 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 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10135 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119967 -6.5119967 -6.5116856 -6.5116856 -6.5045913 -6.5045913 -6.5045181 -6.5045181 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162452 -1.5162452 -1.5102420 -1.5102420 -1.5083936 -1.5083936 -1.5054084 -1.5054084 -1.5037526 -1.5037526 -1.5023291 -1.5023291 -1.5020038 -1.5020038 -1.5011975 -1.5011975 -1.4993306 -1.4993306 -1.4967424 -1.4967424 -0.2450214 -0.2450214 -0.0904534 -0.0904534 0.1924426 0.1924426 0.4229042 0.4229042 0.4990334 0.4990334 0.5012147 0.5012147 0.5081716 0.5081716 0.5212705 0.5212705 0.5574344 0.5574344 0.7733696 0.7733696 0.8633421 0.8633421 0.8675224 0.8675224 0.9917315 0.9917315 1.0024413 1.0024413 1.1329927 1.1329927 1.1753963 1.1753963 1.3305714 1.3305714 1.4126117 1.4126117 1.4613361 1.4613361 1.5508368 1.5508368 1.6558301 1.6558301 1.6630358 1.6630358 1.7327521 1.7327521 1.8527273 1.8527273 1.8777263 1.8777263 1.9131907 1.9131907 1.9488462 1.9488462 1.9528453 1.9528453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10248 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119967 -6.5119967 -6.5116856 -6.5116856 -6.5045913 -6.5045913 -6.5045181 -6.5045181 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162450 -1.5162450 -1.5102420 -1.5102420 -1.5083937 -1.5083937 -1.5054084 -1.5054084 -1.5037520 -1.5037520 -1.5023303 -1.5023303 -1.5020033 -1.5020033 -1.5011980 -1.5011980 -1.4993297 -1.4993297 -1.4967428 -1.4967428 -0.2449733 -0.2449733 -0.0906013 -0.0906013 0.1926734 0.1926734 0.4229019 0.4229019 0.4989999 0.4989999 0.5012238 0.5012238 0.5082064 0.5082064 0.5212151 0.5212151 0.5573719 0.5573719 0.7730765 0.7730765 0.8634115 0.8634115 0.8675736 0.8675736 0.9916253 0.9916253 1.0022582 1.0022582 1.1335443 1.1335443 1.1755473 1.1755473 1.3304759 1.3304759 1.4127900 1.4127900 1.4615941 1.4615941 1.5500064 1.5500064 1.6558183 1.6558183 1.6630399 1.6630399 1.7335529 1.7335529 1.8523809 1.8523809 1.8775455 1.8775455 1.9131032 1.9131032 1.9487303 1.9487303 1.9525562 1.9525562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10360 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119967 -6.5119967 -6.5116856 -6.5116856 -6.5045913 -6.5045913 -6.5045181 -6.5045181 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162448 -1.5162448 -1.5102420 -1.5102420 -1.5083938 -1.5083938 -1.5054084 -1.5054084 -1.5037513 -1.5037513 -1.5023315 -1.5023315 -1.5020028 -1.5020028 -1.5011985 -1.5011985 -1.4993288 -1.4993288 -1.4967432 -1.4967432 -0.2449247 -0.2449247 -0.0907504 -0.0907504 0.1929063 0.1929063 0.4228994 0.4228994 0.4989663 0.4989663 0.5012329 0.5012329 0.5082412 0.5082412 0.5211592 0.5211592 0.5573089 0.5573089 0.7727818 0.7727818 0.8634792 0.8634792 0.8676253 0.8676253 0.9915180 0.9915180 1.0020790 1.0020790 1.1340935 1.1340935 1.1757031 1.1757031 1.3303799 1.3303799 1.4129701 1.4129701 1.4618543 1.4618543 1.5491757 1.5491757 1.6558064 1.6558064 1.6630440 1.6630440 1.7343524 1.7343524 1.8520322 1.8520322 1.8773622 1.8773622 1.9130153 1.9130153 1.9486160 1.9486160 1.9522604 1.9522604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.10473 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119967 -6.5119967 -6.5116855 -6.5116855 -6.5045912 -6.5045912 -6.5045182 -6.5045182 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162446 -1.5162446 -1.5102420 -1.5102420 -1.5083938 -1.5083938 -1.5054085 -1.5054085 -1.5037506 -1.5037506 -1.5023326 -1.5023326 -1.5020023 -1.5020023 -1.5011990 -1.5011990 -1.4993278 -1.4993278 -1.4967436 -1.4967436 -0.2448755 -0.2448755 -0.0909009 -0.0909009 0.1931415 0.1931415 0.4228968 0.4228968 0.4989326 0.4989326 0.5012419 0.5012419 0.5082761 0.5082761 0.5211026 0.5211026 0.5572455 0.5572455 0.7724856 0.7724856 0.8635450 0.8635450 0.8676777 0.8676777 0.9914097 0.9914097 1.0019037 1.0019037 1.1346399 1.1346399 1.1758638 1.1758638 1.3302837 1.3302837 1.4131520 1.4131520 1.4621167 1.4621167 1.5483449 1.5483449 1.6557944 1.6557944 1.6630482 1.6630482 1.7351506 1.7351506 1.8516812 1.8516812 1.8771766 1.8771766 1.9129271 1.9129271 1.9485034 1.9485034 1.9519580 1.9519580 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10586 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119968 -6.5119968 -6.5116855 -6.5116855 -6.5045912 -6.5045912 -6.5045182 -6.5045182 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162444 -1.5162444 -1.5102420 -1.5102420 -1.5083939 -1.5083939 -1.5054085 -1.5054085 -1.5037499 -1.5037499 -1.5023338 -1.5023338 -1.5020017 -1.5020017 -1.5011996 -1.5011996 -1.4993269 -1.4993269 -1.4967440 -1.4967440 -0.2448259 -0.2448259 -0.0910527 -0.0910527 0.1933788 0.1933788 0.4228942 0.4228942 0.4988988 0.4988988 0.5012508 0.5012508 0.5083110 0.5083110 0.5210454 0.5210454 0.5571817 0.5571817 0.7721880 0.7721880 0.8636089 0.8636089 0.8677305 0.8677305 0.9913003 0.9913003 1.0017324 1.0017324 1.1351834 1.1351834 1.1760298 1.1760298 1.3301871 1.3301871 1.4133357 1.4133357 1.4623813 1.4623813 1.5475139 1.5475139 1.6557822 1.6557822 1.6630523 1.6630523 1.7359473 1.7359473 1.8513280 1.8513280 1.8769887 1.8769887 1.9128385 1.9128385 1.9483924 1.9483924 1.9516492 1.9516492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10698 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119968 -6.5119968 -6.5116855 -6.5116855 -6.5045912 -6.5045912 -6.5045182 -6.5045182 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162442 -1.5162442 -1.5102420 -1.5102420 -1.5083940 -1.5083940 -1.5054085 -1.5054085 -1.5037492 -1.5037492 -1.5023350 -1.5023350 -1.5020012 -1.5020012 -1.5012001 -1.5012001 -1.4993260 -1.4993260 -1.4967444 -1.4967444 -0.2447757 -0.2447757 -0.0912058 -0.0912058 0.1936183 0.1936183 0.4228914 0.4228914 0.4988651 0.4988651 0.5012597 0.5012597 0.5083461 0.5083461 0.5209876 0.5209876 0.5571174 0.5571174 0.7718889 0.7718889 0.8636710 0.8636710 0.8677840 0.8677840 0.9911899 0.9911899 1.0015651 1.0015651 1.1357238 1.1357238 1.1762010 1.1762010 1.3300903 1.3300903 1.4135212 1.4135212 1.4626480 1.4626480 1.5466827 1.5466827 1.6557698 1.6557698 1.6630565 1.6630565 1.7367425 1.7367425 1.8509725 1.8509725 1.8767984 1.8767984 1.9127496 1.9127496 1.9482831 1.9482831 1.9513342 1.9513342 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.10811 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119968 -6.5119968 -6.5116855 -6.5116855 -6.5045911 -6.5045911 -6.5045182 -6.5045182 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162440 -1.5162440 -1.5102420 -1.5102420 -1.5083941 -1.5083941 -1.5054085 -1.5054085 -1.5037485 -1.5037485 -1.5023362 -1.5023362 -1.5020007 -1.5020007 -1.5012006 -1.5012006 -1.4993250 -1.4993250 -1.4967448 -1.4967448 -0.2447250 -0.2447250 -0.0913602 -0.0913602 0.1938601 0.1938601 0.4228885 0.4228885 0.4988312 0.4988312 0.5012685 0.5012685 0.5083811 0.5083811 0.5209293 0.5209293 0.5570528 0.5570528 0.7715885 0.7715885 0.8637310 0.8637310 0.8678380 0.8678380 0.9910785 0.9910785 1.0014020 1.0014020 1.1362607 1.1362607 1.1763778 1.1763778 1.3299932 1.3299932 1.4137085 1.4137085 1.4629169 1.4629169 1.5458516 1.5458516 1.6557573 1.6557573 1.6630606 1.6630606 1.7375361 1.7375361 1.8506148 1.8506148 1.8766058 1.8766058 1.9126604 1.9126604 1.9481755 1.9481755 1.9510132 1.9510132 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.10923 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119968 -6.5119968 -6.5116855 -6.5116855 -6.5045911 -6.5045911 -6.5045183 -6.5045183 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162438 -1.5162438 -1.5102420 -1.5102420 -1.5083941 -1.5083941 -1.5054085 -1.5054085 -1.5037478 -1.5037478 -1.5023374 -1.5023374 -1.5020001 -1.5020001 -1.5012011 -1.5012011 -1.4993241 -1.4993241 -1.4967452 -1.4967452 -0.2446738 -0.2446738 -0.0915158 -0.0915158 0.1941039 0.1941039 0.4228856 0.4228856 0.4987973 0.4987973 0.5012771 0.5012771 0.5084163 0.5084163 0.5208704 0.5208704 0.5569877 0.5569877 0.7712866 0.7712866 0.8637891 0.8637891 0.8678925 0.8678925 0.9909660 0.9909660 1.0012429 1.0012429 1.1367940 1.1367940 1.1765601 1.1765601 1.3298959 1.3298959 1.4138975 1.4138975 1.4631879 1.4631879 1.5450204 1.5450204 1.6557447 1.6557447 1.6630648 1.6630648 1.7383278 1.7383278 1.8502548 1.8502548 1.8764110 1.8764110 1.9125710 1.9125710 1.9480696 1.9480696 1.9506861 1.9506861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11036 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140703 -6.5140703 -6.5119968 -6.5119968 -6.5116854 -6.5116854 -6.5045911 -6.5045911 -6.5045183 -6.5045183 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162435 -1.5162435 -1.5102420 -1.5102420 -1.5083942 -1.5083942 -1.5054085 -1.5054085 -1.5037470 -1.5037470 -1.5023387 -1.5023387 -1.5019996 -1.5019996 -1.5012016 -1.5012016 -1.4993231 -1.4993231 -1.4967456 -1.4967456 -0.2446221 -0.2446221 -0.0916727 -0.0916727 0.1943500 0.1943500 0.4228825 0.4228825 0.4987634 0.4987634 0.5012857 0.5012857 0.5084515 0.5084515 0.5208109 0.5208109 0.5569221 0.5569221 0.7709834 0.7709834 0.8638451 0.8638451 0.8679476 0.8679476 0.9908526 0.9908526 1.0010881 1.0010881 1.1373235 1.1373235 1.1767482 1.1767482 1.3297983 1.3297983 1.4140883 1.4140883 1.4634610 1.4634610 1.5441892 1.5441892 1.6557320 1.6557320 1.6630690 1.6630690 1.7391177 1.7391177 1.8498928 1.8498928 1.8762139 1.8762139 1.9124813 1.9124813 1.9479655 1.9479655 1.9503533 1.9503533 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11149 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116854 -6.5116854 -6.5045911 -6.5045911 -6.5045183 -6.5045183 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162433 -1.5162433 -1.5102420 -1.5102420 -1.5083943 -1.5083943 -1.5054085 -1.5054085 -1.5037463 -1.5037463 -1.5023399 -1.5023399 -1.5019990 -1.5019990 -1.5012022 -1.5012022 -1.4993221 -1.4993221 -1.4967460 -1.4967460 -0.2445699 -0.2445699 -0.0918309 -0.0918309 0.1945982 0.1945982 0.4228793 0.4228793 0.4987294 0.4987294 0.5012941 0.5012941 0.5084867 0.5084867 0.5207508 0.5207508 0.5568562 0.5568562 0.7706789 0.7706789 0.8638990 0.8638990 0.8680033 0.8680033 0.9907381 0.9907381 1.0009376 1.0009376 1.1378489 1.1378489 1.1769424 1.1769424 1.3297005 1.3297005 1.4142809 1.4142809 1.4637362 1.4637362 1.5433581 1.5433581 1.6557191 1.6557191 1.6630731 1.6630731 1.7399056 1.7399056 1.8495285 1.8495285 1.8760146 1.8760146 1.9123915 1.9123915 1.9478632 1.9478632 1.9500149 1.9500149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.11261 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116854 -6.5116854 -6.5045910 -6.5045910 -6.5045183 -6.5045183 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162431 -1.5162431 -1.5102420 -1.5102420 -1.5083943 -1.5083943 -1.5054085 -1.5054085 -1.5037455 -1.5037455 -1.5023411 -1.5023411 -1.5019984 -1.5019984 -1.5012027 -1.5012027 -1.4993212 -1.4993212 -1.4967464 -1.4967464 -0.2445172 -0.2445172 -0.0919904 -0.0919904 0.1948485 0.1948485 0.4228760 0.4228760 0.4986954 0.4986954 0.5013024 0.5013024 0.5085220 0.5085220 0.5206902 0.5206902 0.5567899 0.5567899 0.7703731 0.7703731 0.8639509 0.8639509 0.8680595 0.8680595 0.9906225 0.9906225 1.0007914 1.0007914 1.1383700 1.1383700 1.1771426 1.1771426 1.3296026 1.3296026 1.4144752 1.4144752 1.4640134 1.4640134 1.5425271 1.5425271 1.6557060 1.6557060 1.6630773 1.6630773 1.7406914 1.7406914 1.8491622 1.8491622 1.8758132 1.8758132 1.9123015 1.9123015 1.9477627 1.9477627 1.9496711 1.9496711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.11374 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116854 -6.5116854 -6.5045910 -6.5045910 -6.5045184 -6.5045184 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162429 -1.5162429 -1.5102421 -1.5102421 -1.5083944 -1.5083944 -1.5054086 -1.5054086 -1.5037448 -1.5037448 -1.5023424 -1.5023424 -1.5019979 -1.5019979 -1.5012032 -1.5012032 -1.4993202 -1.4993202 -1.4967467 -1.4967467 -0.2444639 -0.2444639 -0.0921510 -0.0921510 0.1951010 0.1951010 0.4228726 0.4228726 0.4986614 0.4986614 0.5013106 0.5013106 0.5085574 0.5085574 0.5206290 0.5206290 0.5567232 0.5567232 0.7700661 0.7700661 0.8640005 0.8640005 0.8681163 0.8681163 0.9905060 0.9905060 1.0006496 1.0006496 1.1388866 1.1388866 1.1773491 1.1773491 1.3295045 1.3295045 1.4146713 1.4146713 1.4642927 1.4642927 1.5416964 1.5416964 1.6556929 1.6556929 1.6630815 1.6630815 1.7414750 1.7414750 1.8487938 1.8487938 1.8756097 1.8756097 1.9122114 1.9122114 1.9476640 1.9476640 1.9493219 1.9493219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11486 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140916 -6.5140916 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116853 -6.5116853 -6.5045910 -6.5045910 -6.5045184 -6.5045184 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162426 -1.5162426 -1.5102421 -1.5102421 -1.5083944 -1.5083944 -1.5054086 -1.5054086 -1.5037440 -1.5037440 -1.5023437 -1.5023437 -1.5019973 -1.5019973 -1.5012038 -1.5012038 -1.4993192 -1.4993192 -1.4967471 -1.4967471 -0.2444102 -0.2444102 -0.0923130 -0.0923130 0.1953555 0.1953555 0.4228690 0.4228690 0.4986273 0.4986273 0.5013187 0.5013187 0.5085928 0.5085928 0.5205672 0.5205672 0.5566561 0.5566561 0.7697577 0.7697577 0.8640480 0.8640480 0.8681736 0.8681736 0.9903885 0.9903885 1.0005122 1.0005122 1.1393984 1.1393984 1.1775621 1.1775621 1.3294062 1.3294062 1.4148691 1.4148691 1.4645740 1.4645740 1.5408658 1.5408658 1.6556796 1.6556796 1.6630857 1.6630857 1.7422562 1.7422562 1.8484232 1.8484232 1.8754041 1.8754041 1.9121212 1.9121212 1.9475672 1.9475672 1.9489676 1.9489676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11599 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116853 -6.5116853 -6.5045909 -6.5045909 -6.5045184 -6.5045184 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162424 -1.5162424 -1.5102420 -1.5102420 -1.5083945 -1.5083945 -1.5054086 -1.5054086 -1.5037433 -1.5037433 -1.5023449 -1.5023449 -1.5019967 -1.5019967 -1.5012043 -1.5012043 -1.4993182 -1.4993182 -1.4967475 -1.4967475 -0.2443559 -0.2443559 -0.0924761 -0.0924761 0.1956122 0.1956122 0.4228654 0.4228654 0.4985932 0.4985932 0.5013266 0.5013266 0.5086282 0.5086282 0.5205049 0.5205049 0.5565886 0.5565886 0.7694482 0.7694482 0.8640933 0.8640933 0.8682315 0.8682315 0.9902699 0.9902699 1.0003793 1.0003793 1.1399053 1.1399053 1.1777817 1.1777817 1.3293078 1.3293078 1.4150687 1.4150687 1.4648573 1.4648573 1.5400355 1.5400355 1.6556662 1.6556662 1.6630899 1.6630899 1.7430350 1.7430350 1.8480507 1.8480507 1.8751964 1.8751964 1.9120310 1.9120310 1.9474722 1.9474722 1.9486084 1.9486084 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.11712 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140702 -6.5140702 -6.5119969 -6.5119969 -6.5116853 -6.5116853 -6.5045909 -6.5045909 -6.5045184 -6.5045184 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162422 -1.5162422 -1.5102420 -1.5102420 -1.5083946 -1.5083946 -1.5054086 -1.5054086 -1.5037425 -1.5037425 -1.5023462 -1.5023462 -1.5019961 -1.5019961 -1.5012049 -1.5012049 -1.4993172 -1.4993172 -1.4967479 -1.4967479 -0.2443011 -0.2443011 -0.0926405 -0.0926405 0.1958710 0.1958710 0.4228616 0.4228616 0.4985590 0.4985590 0.5013343 0.5013343 0.5086637 0.5086637 0.5204421 0.5204421 0.5565208 0.5565208 0.7691375 0.7691375 0.8641363 0.8641363 0.8682899 0.8682899 0.9901504 0.9901504 1.0002509 1.0002509 1.1404069 1.1404069 1.1780082 1.1780082 1.3292094 1.3292094 1.4152701 1.4152701 1.4651426 1.4651426 1.5392055 1.5392055 1.6556526 1.6556526 1.6630941 1.6630941 1.7438113 1.7438113 1.8476761 1.8476761 1.8749868 1.8749868 1.9119407 1.9119407 1.9473790 1.9473790 1.9482443 1.9482443 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11824 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140702 -6.5140702 -6.5119970 -6.5119970 -6.5116853 -6.5116853 -6.5045909 -6.5045909 -6.5045185 -6.5045185 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162419 -1.5162419 -1.5102420 -1.5102420 -1.5083946 -1.5083946 -1.5054086 -1.5054086 -1.5037417 -1.5037417 -1.5023475 -1.5023475 -1.5019955 -1.5019955 -1.5012054 -1.5012054 -1.4993161 -1.4993161 -1.4967483 -1.4967483 -0.2442458 -0.2442458 -0.0928060 -0.0928060 0.1961318 0.1961318 0.4228577 0.4228577 0.4985248 0.4985248 0.5013419 0.5013419 0.5086992 0.5086992 0.5203787 0.5203787 0.5564526 0.5564526 0.7688256 0.7688256 0.8641770 0.8641770 0.8683489 0.8683489 0.9900299 0.9900299 1.0001271 1.0001271 1.1409032 1.1409032 1.1782415 1.1782415 1.3291108 1.3291108 1.4154731 1.4154731 1.4654299 1.4654299 1.5383759 1.5383759 1.6556389 1.6556389 1.6630982 1.6630982 1.7445849 1.7445849 1.8472995 1.8472995 1.8747753 1.8747753 1.9118504 1.9118504 1.9472877 1.9472877 1.9478756 1.9478756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 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 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.11937 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140702 -6.5140702 -6.5119970 -6.5119970 -6.5116853 -6.5116853 -6.5045908 -6.5045908 -6.5045185 -6.5045185 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162417 -1.5162417 -1.5102420 -1.5102420 -1.5083947 -1.5083947 -1.5054086 -1.5054086 -1.5037409 -1.5037409 -1.5023488 -1.5023488 -1.5019949 -1.5019949 -1.5012060 -1.5012060 -1.4993151 -1.4993151 -1.4967487 -1.4967487 -0.2441900 -0.2441900 -0.0929728 -0.0929728 0.1963948 0.1963948 0.4228536 0.4228536 0.4984906 0.4984906 0.5013492 0.5013492 0.5087347 0.5087347 0.5203148 0.5203148 0.5563841 0.5563841 0.7685125 0.7685125 0.8642154 0.8642154 0.8684085 0.8684085 0.9899084 0.9899084 1.0000079 1.0000079 1.1413937 1.1413937 1.1784820 1.1784820 1.3290122 1.3290122 1.4156779 1.4156779 1.4657191 1.4657191 1.5375467 1.5375467 1.6556251 1.6556251 1.6631024 1.6631024 1.7453556 1.7453556 1.8469209 1.8469209 1.8745619 1.8745619 1.9117601 1.9117601 1.9471982 1.9471982 1.9475025 1.9475025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12050 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140702 -6.5140702 -6.5119970 -6.5119970 -6.5116852 -6.5116852 -6.5045908 -6.5045908 -6.5045185 -6.5045185 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162415 -1.5162415 -1.5102420 -1.5102420 -1.5083947 -1.5083947 -1.5054086 -1.5054086 -1.5037401 -1.5037401 -1.5023501 -1.5023501 -1.5019943 -1.5019943 -1.5012065 -1.5012065 -1.4993141 -1.4993141 -1.4967491 -1.4967491 -0.2441337 -0.2441337 -0.0931407 -0.0931407 0.1966598 0.1966598 0.4228494 0.4228494 0.4984564 0.4984564 0.5013564 0.5013564 0.5087703 0.5087703 0.5202504 0.5202504 0.5563152 0.5563152 0.7681984 0.7681984 0.8642515 0.8642515 0.8684686 0.8684686 0.9897858 0.9897858 0.9998934 0.9998934 1.1418785 1.1418785 1.1787298 1.1787298 1.3289135 1.3289135 1.4158844 1.4158844 1.4660102 1.4660102 1.5367179 1.5367179 1.6556112 1.6556112 1.6631066 1.6631066 1.7461235 1.7461235 1.8465403 1.8465403 1.8743467 1.8743467 1.9116699 1.9116699 1.9471107 1.9471107 1.9471250 1.9471250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.12162 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119970 -6.5119970 -6.5116852 -6.5116852 -6.5045908 -6.5045908 -6.5045186 -6.5045186 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162412 -1.5162412 -1.5102420 -1.5102420 -1.5083948 -1.5083948 -1.5054086 -1.5054086 -1.5037393 -1.5037393 -1.5023515 -1.5023515 -1.5019937 -1.5019937 -1.5012071 -1.5012071 -1.4993130 -1.4993130 -1.4967495 -1.4967495 -0.2440769 -0.2440769 -0.0933098 -0.0933098 0.1969269 0.1969269 0.4228451 0.4228451 0.4984222 0.4984222 0.5013634 0.5013634 0.5088059 0.5088059 0.5201854 0.5201854 0.5562460 0.5562460 0.7678831 0.7678831 0.8642852 0.8642852 0.8685293 0.8685293 0.9896624 0.9896624 0.9997835 0.9997835 1.1423571 1.1423571 1.1789850 1.1789850 1.3288149 1.3288149 1.4160926 1.4160926 1.4663032 1.4663032 1.5358896 1.5358896 1.6555971 1.6555971 1.6631108 1.6631108 1.7468883 1.7468883 1.8461578 1.8461578 1.8741298 1.8741298 1.9115798 1.9115798 1.9467433 1.9467433 1.9470250 1.9470250 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12275 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119970 -6.5119970 -6.5116852 -6.5116852 -6.5045907 -6.5045907 -6.5045186 -6.5045186 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162410 -1.5162410 -1.5102420 -1.5102420 -1.5083948 -1.5083948 -1.5054086 -1.5054086 -1.5037385 -1.5037385 -1.5023528 -1.5023528 -1.5019930 -1.5019930 -1.5012077 -1.5012077 -1.4993120 -1.4993120 -1.4967499 -1.4967499 -0.2440196 -0.2440196 -0.0934801 -0.0934801 0.1971960 0.1971960 0.4228407 0.4228407 0.4983879 0.4983879 0.5013702 0.5013702 0.5088416 0.5088416 0.5201199 0.5201199 0.5561764 0.5561764 0.7675667 0.7675667 0.8643166 0.8643166 0.8685905 0.8685905 0.9895379 0.9895379 0.9996784 0.9996784 1.1428295 1.1428295 1.1792477 1.1792477 1.3287162 1.3287162 1.4163025 1.4163025 1.4665981 1.4665981 1.5350619 1.5350619 1.6555830 1.6555830 1.6631149 1.6631149 1.7476499 1.7476499 1.8457734 1.8457734 1.8739112 1.8739112 1.9114898 1.9114898 1.9463576 1.9463576 1.9469411 1.9469411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12387 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119971 -6.5119971 -6.5116852 -6.5116852 -6.5045907 -6.5045907 -6.5045186 -6.5045186 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162407 -1.5162407 -1.5102420 -1.5102420 -1.5083949 -1.5083949 -1.5054086 -1.5054086 -1.5037377 -1.5037377 -1.5023541 -1.5023541 -1.5019924 -1.5019924 -1.5012082 -1.5012082 -1.4993109 -1.4993109 -1.4967503 -1.4967503 -0.2439617 -0.2439617 -0.0936516 -0.0936516 0.1974671 0.1974671 0.4228361 0.4228361 0.4983537 0.4983537 0.5013767 0.5013767 0.5088772 0.5088772 0.5200540 0.5200540 0.5561066 0.5561066 0.7672493 0.7672493 0.8643455 0.8643455 0.8686522 0.8686522 0.9894124 0.9894124 0.9995781 0.9995781 1.1432955 1.1432955 1.1795182 1.1795182 1.3286176 1.3286176 1.4165141 1.4165141 1.4668949 1.4668949 1.5342347 1.5342347 1.6555687 1.6555687 1.6631190 1.6631190 1.7484082 1.7484082 1.8453870 1.8453870 1.8736910 1.8736910 1.9113999 1.9113999 1.9459681 1.9459681 1.9468592 1.9468592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.12500 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119971 -6.5119971 -6.5116851 -6.5116851 -6.5045906 -6.5045906 -6.5045187 -6.5045187 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162405 -1.5162405 -1.5102420 -1.5102420 -1.5083949 -1.5083949 -1.5054086 -1.5054086 -1.5037368 -1.5037368 -1.5023555 -1.5023555 -1.5019918 -1.5019918 -1.5012088 -1.5012088 -1.4993098 -1.4993098 -1.4967507 -1.4967507 -0.2439034 -0.2439034 -0.0938242 -0.0938242 0.1977403 0.1977403 0.4228313 0.4228313 0.4983194 0.4983194 0.5013830 0.5013830 0.5089129 0.5089129 0.5199875 0.5199875 0.5560364 0.5560364 0.7669309 0.7669309 0.8643719 0.8643719 0.8687145 0.8687145 0.9892860 0.9892860 0.9994826 0.9994826 1.1437548 1.1437548 1.1797965 1.1797965 1.3285190 1.3285190 1.4167275 1.4167275 1.4671935 1.4671935 1.5334081 1.5334081 1.6555542 1.6555542 1.6631232 1.6631232 1.7491631 1.7491631 1.8449988 1.8449988 1.8734693 1.8734693 1.9113102 1.9113102 1.9455749 1.9455749 1.9467791 1.9467791 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12613 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119971 -6.5119971 -6.5116851 -6.5116851 -6.5045906 -6.5045906 -6.5045187 -6.5045187 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162402 -1.5162402 -1.5102420 -1.5102420 -1.5083950 -1.5083950 -1.5054086 -1.5054086 -1.5037360 -1.5037360 -1.5023568 -1.5023568 -1.5019911 -1.5019911 -1.5012094 -1.5012094 -1.4993088 -1.4993088 -1.4967511 -1.4967511 -0.2438446 -0.2438446 -0.0939979 -0.0939979 0.1980155 0.1980155 0.4228264 0.4228264 0.4982851 0.4982851 0.5013891 0.5013891 0.5089486 0.5089486 0.5199206 0.5199206 0.5559659 0.5559659 0.7666114 0.7666114 0.8643959 0.8643959 0.8687774 0.8687774 0.9891586 0.9891586 0.9993920 0.9993920 1.1442072 1.1442072 1.1800828 1.1800828 1.3284205 1.3284205 1.4169425 1.4169425 1.4674939 1.4674939 1.5325822 1.5325822 1.6555397 1.6555397 1.6631273 1.6631273 1.7499145 1.7499145 1.8446088 1.8446088 1.8732461 1.8732461 1.9112206 1.9112206 1.9451781 1.9451781 1.9467010 1.9467010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12725 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119971 -6.5119971 -6.5116851 -6.5116851 -6.5045906 -6.5045906 -6.5045187 -6.5045187 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162400 -1.5162400 -1.5102420 -1.5102420 -1.5083950 -1.5083950 -1.5054086 -1.5054086 -1.5037351 -1.5037351 -1.5023582 -1.5023582 -1.5019905 -1.5019905 -1.5012100 -1.5012100 -1.4993077 -1.4993077 -1.4967515 -1.4967515 -0.2437852 -0.2437852 -0.0941728 -0.0941728 0.1982926 0.1982926 0.4228214 0.4228214 0.4982508 0.4982508 0.5013949 0.5013949 0.5089844 0.5089844 0.5198532 0.5198532 0.5558951 0.5558951 0.7662910 0.7662910 0.8644174 0.8644174 0.8688408 0.8688408 0.9890303 0.9890303 0.9993062 0.9993062 1.1446527 1.1446527 1.1803772 1.1803772 1.3283221 1.3283221 1.4171591 1.4171591 1.4677961 1.4677961 1.5317571 1.5317571 1.6555250 1.6555250 1.6631314 1.6631314 1.7506622 1.7506622 1.8442168 1.8442168 1.8730216 1.8730216 1.9111313 1.9111313 1.9447779 1.9447779 1.9466247 1.9466247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.12838 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119971 -6.5119971 -6.5116851 -6.5116851 -6.5045905 -6.5045905 -6.5045187 -6.5045187 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162397 -1.5162397 -1.5102420 -1.5102420 -1.5083951 -1.5083951 -1.5054087 -1.5054087 -1.5037343 -1.5037343 -1.5023596 -1.5023596 -1.5019898 -1.5019898 -1.5012105 -1.5012105 -1.4993066 -1.4993066 -1.4967519 -1.4967519 -0.2437254 -0.2437254 -0.0943488 -0.0943488 0.1985718 0.1985718 0.4228162 0.4228162 0.4982165 0.4982165 0.5014004 0.5014004 0.5090201 0.5090201 0.5197853 0.5197853 0.5558241 0.5558241 0.7659696 0.7659696 0.8644364 0.8644364 0.8689048 0.8689048 0.9889010 0.9889010 0.9992253 0.9992253 1.1450909 1.1450909 1.1806798 1.1806798 1.3282238 1.3282238 1.4173775 1.4173775 1.4681000 1.4681000 1.5309326 1.5309326 1.6555103 1.6555103 1.6631355 1.6631355 1.7514060 1.7514060 1.8438231 1.8438231 1.8727958 1.8727958 1.9110423 1.9110423 1.9443744 1.9443744 1.9465502 1.9465502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.12950 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140701 -6.5140701 -6.5119972 -6.5119972 -6.5116850 -6.5116850 -6.5045905 -6.5045905 -6.5045188 -6.5045188 -5.7619211 -5.7619211 -3.3037051 -3.3037051 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162395 -1.5162395 -1.5102420 -1.5102420 -1.5083951 -1.5083951 -1.5054087 -1.5054087 -1.5037334 -1.5037334 -1.5023610 -1.5023610 -1.5019891 -1.5019891 -1.5012111 -1.5012111 -1.4993055 -1.4993055 -1.4967523 -1.4967523 -0.2436650 -0.2436650 -0.0945259 -0.0945259 0.1988530 0.1988530 0.4228109 0.4228109 0.4981821 0.4981821 0.5014056 0.5014056 0.5090559 0.5090559 0.5197170 0.5197170 0.5557527 0.5557527 0.7656473 0.7656473 0.8644529 0.8644529 0.8689693 0.8689693 0.9887708 0.9887708 0.9991494 0.9991494 1.1455219 1.1455219 1.1809907 1.1809907 1.3281257 1.3281257 1.4175976 1.4175976 1.4684057 1.4684057 1.5301090 1.5301090 1.6554954 1.6554954 1.6631396 1.6631396 1.7521459 1.7521459 1.8434276 1.8434276 1.8725688 1.8725688 1.9109534 1.9109534 1.9439679 1.9439679 1.9464776 1.9464776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13063 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119972 -6.5119972 -6.5116850 -6.5116850 -6.5045905 -6.5045905 -6.5045188 -6.5045188 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162392 -1.5162392 -1.5102420 -1.5102420 -1.5083952 -1.5083952 -1.5054087 -1.5054087 -1.5037325 -1.5037325 -1.5023624 -1.5023624 -1.5019885 -1.5019885 -1.5012117 -1.5012117 -1.4993044 -1.4993044 -1.4967527 -1.4967527 -0.2436042 -0.2436042 -0.0947041 -0.0947041 0.1991361 0.1991361 0.4228054 0.4228054 0.4981478 0.4981478 0.5014105 0.5014105 0.5090917 0.5090917 0.5196482 0.5196482 0.5556811 0.5556811 0.7653240 0.7653240 0.8644668 0.8644668 0.8690344 0.8690344 0.9886396 0.9886396 0.9990785 0.9990785 1.1459454 1.1459454 1.1813100 1.1813100 1.3280276 1.3280276 1.4178193 1.4178193 1.4687131 1.4687131 1.5292862 1.5292862 1.6554804 1.6554804 1.6631436 1.6631436 1.7528817 1.7528817 1.8430302 1.8430302 1.8723406 1.8723406 1.9108649 1.9108649 1.9435583 1.9435583 1.9464069 1.9464069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13176 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119972 -6.5119972 -6.5116850 -6.5116850 -6.5045904 -6.5045904 -6.5045188 -6.5045188 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162390 -1.5162390 -1.5102420 -1.5102420 -1.5083952 -1.5083952 -1.5054087 -1.5054087 -1.5037316 -1.5037316 -1.5023638 -1.5023638 -1.5019878 -1.5019878 -1.5012123 -1.5012123 -1.4993033 -1.4993033 -1.4967531 -1.4967531 -0.2435428 -0.2435428 -0.0948834 -0.0948834 0.1994212 0.1994212 0.4227997 0.4227997 0.4981135 0.4981135 0.5014151 0.5014151 0.5091275 0.5091275 0.5195790 0.5195790 0.5556092 0.5556092 0.7649998 0.7649998 0.8644781 0.8644781 0.8691000 0.8691000 0.9885074 0.9885074 0.9990125 0.9990125 1.1463613 1.1463613 1.1816377 1.1816377 1.3279298 1.3279298 1.4180426 1.4180426 1.4690221 1.4690221 1.5284644 1.5284644 1.6554653 1.6554653 1.6631476 1.6631476 1.7536132 1.7536132 1.8426311 1.8426311 1.8721115 1.8721115 1.9107767 1.9107767 1.9431459 1.9431459 1.9463380 1.9463380 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13288 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119972 -6.5119972 -6.5116850 -6.5116850 -6.5045904 -6.5045904 -6.5045189 -6.5045189 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162387 -1.5162387 -1.5102419 -1.5102419 -1.5083952 -1.5083952 -1.5054087 -1.5054087 -1.5037308 -1.5037308 -1.5023652 -1.5023652 -1.5019871 -1.5019871 -1.5012129 -1.5012129 -1.4993021 -1.4993021 -1.4967535 -1.4967535 -0.2434809 -0.2434809 -0.0950638 -0.0950638 0.1997083 0.1997083 0.4227939 0.4227939 0.4980792 0.4980792 0.5014194 0.5014194 0.5091633 0.5091633 0.5195093 0.5195093 0.5555370 0.5555370 0.7646747 0.7646747 0.8644869 0.8644869 0.8691662 0.8691662 0.9883744 0.9883744 0.9989515 0.9989515 1.1467694 1.1467694 1.1819740 1.1819740 1.3278322 1.3278322 1.4182676 1.4182676 1.4693328 1.4693328 1.5276434 1.5276434 1.6554500 1.6554500 1.6631517 1.6631517 1.7543404 1.7543404 1.8422303 1.8422303 1.8718814 1.8718814 1.9106888 1.9106888 1.9427308 1.9427308 1.9462710 1.9462710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13401 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119972 -6.5119972 -6.5116849 -6.5116849 -6.5045903 -6.5045903 -6.5045189 -6.5045189 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162384 -1.5162384 -1.5102419 -1.5102419 -1.5083953 -1.5083953 -1.5054087 -1.5054087 -1.5037299 -1.5037299 -1.5023666 -1.5023666 -1.5019864 -1.5019864 -1.5012135 -1.5012135 -1.4993010 -1.4993010 -1.4967539 -1.4967539 -0.2434186 -0.2434186 -0.0952452 -0.0952452 0.1999973 0.1999973 0.4227878 0.4227878 0.4980448 0.4980448 0.5014233 0.5014233 0.5091991 0.5091991 0.5194393 0.5194393 0.5554646 0.5554646 0.7643488 0.7643488 0.8644931 0.8644931 0.8692329 0.8692329 0.9882404 0.9882404 0.9988956 0.9988956 1.1471698 1.1471698 1.1823189 1.1823189 1.3277348 1.3277348 1.4184943 1.4184943 1.4696451 1.4696451 1.5268235 1.5268235 1.6554347 1.6554347 1.6631556 1.6631556 1.7550630 1.7550630 1.8418277 1.8418277 1.8716505 1.8716505 1.9106013 1.9106013 1.9423132 1.9423132 1.9462058 1.9462058 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13514 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119972 -6.5119972 -6.5116849 -6.5116849 -6.5045903 -6.5045903 -6.5045189 -6.5045189 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162382 -1.5162382 -1.5102419 -1.5102419 -1.5083953 -1.5083953 -1.5054087 -1.5054087 -1.5037290 -1.5037290 -1.5023680 -1.5023680 -1.5019857 -1.5019857 -1.5012141 -1.5012141 -1.4992999 -1.4992999 -1.4967543 -1.4967543 -0.2433557 -0.2433557 -0.0954277 -0.0954277 0.2002882 0.2002882 0.4227817 0.4227817 0.4980105 0.4980105 0.5014269 0.5014269 0.5092349 0.5092349 0.5193688 0.5193688 0.5553920 0.5553920 0.7640220 0.7640220 0.8644967 0.8644967 0.8693002 0.8693002 0.9881054 0.9881054 0.9988448 0.9988448 1.1475622 1.1475622 1.1826723 1.1826723 1.3276377 1.3276377 1.4187226 1.4187226 1.4699590 1.4699590 1.5260046 1.5260046 1.6554192 1.6554192 1.6631596 1.6631596 1.7557810 1.7557810 1.8414234 1.8414234 1.8714189 1.8714189 1.9105142 1.9105142 1.9418930 1.9418930 1.9461423 1.9461423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.13626 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119973 -6.5119973 -6.5116849 -6.5116849 -6.5045902 -6.5045902 -6.5045190 -6.5045190 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772309 -3.2772309 -3.2565229 -3.2565229 -1.5162379 -1.5162379 -1.5102419 -1.5102419 -1.5083954 -1.5083954 -1.5054087 -1.5054087 -1.5037280 -1.5037280 -1.5023695 -1.5023695 -1.5019850 -1.5019850 -1.5012147 -1.5012147 -1.4992987 -1.4992987 -1.4967547 -1.4967547 -0.2432924 -0.2432924 -0.0956113 -0.0956113 0.2005810 0.2005810 0.4227753 0.4227753 0.4979762 0.4979762 0.5014301 0.5014301 0.5092707 0.5092707 0.5192979 0.5192979 0.5553191 0.5553191 0.7636944 0.7636944 0.8644977 0.8644977 0.8693680 0.8693680 0.9879696 0.9879696 0.9987990 0.9987990 1.1479466 1.1479466 1.1830345 1.1830345 1.3275408 1.3275408 1.4189525 1.4189525 1.4702744 1.4702744 1.5251868 1.5251868 1.6554037 1.6554037 1.6631635 1.6631635 1.7564941 1.7564941 1.8410175 1.8410175 1.8711867 1.8711867 1.9104274 1.9104274 1.9414706 1.9414706 1.9460807 1.9460807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 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 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13739 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119973 -6.5119973 -6.5116849 -6.5116849 -6.5045902 -6.5045902 -6.5045190 -6.5045190 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162376 -1.5162376 -1.5102419 -1.5102419 -1.5083954 -1.5083954 -1.5054087 -1.5054087 -1.5037271 -1.5037271 -1.5023709 -1.5023709 -1.5019843 -1.5019843 -1.5012153 -1.5012153 -1.4992976 -1.4992976 -1.4967551 -1.4967551 -0.2432285 -0.2432285 -0.0957959 -0.0957959 0.2008758 0.2008758 0.4227688 0.4227688 0.4979419 0.4979419 0.5014328 0.5014328 0.5093065 0.5093065 0.5192267 0.5192267 0.5552460 0.5552460 0.7633660 0.7633660 0.8644960 0.8644960 0.8694364 0.8694364 0.9878328 0.9878328 0.9987583 0.9987583 1.1483230 1.1483230 1.1834053 1.1834053 1.3274443 1.3274443 1.4191840 1.4191840 1.4705914 1.4705914 1.5243701 1.5243701 1.6553880 1.6553880 1.6631674 1.6631674 1.7572022 1.7572022 1.8406098 1.8406098 1.8709540 1.8709540 1.9103411 1.9103411 1.9410459 1.9410459 1.9460209 1.9460209 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13851 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140700 -6.5140700 -6.5119973 -6.5119973 -6.5116848 -6.5116848 -6.5045902 -6.5045902 -6.5045190 -6.5045190 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162374 -1.5162374 -1.5102419 -1.5102419 -1.5083954 -1.5083954 -1.5054087 -1.5054087 -1.5037262 -1.5037262 -1.5023724 -1.5023724 -1.5019836 -1.5019836 -1.5012159 -1.5012159 -1.4992964 -1.4992964 -1.4967555 -1.4967555 -0.2431642 -0.2431642 -0.0959816 -0.0959816 0.2011724 0.2011724 0.4227621 0.4227621 0.4979076 0.4979076 0.5014352 0.5014352 0.5093424 0.5093424 0.5191551 0.5191551 0.5551726 0.5551726 0.7630368 0.7630368 0.8644917 0.8644917 0.8695053 0.8695053 0.9876951 0.9876951 0.9987228 0.9987228 1.1486913 1.1486913 1.1837848 1.1837848 1.3273480 1.3273480 1.4194172 1.4194172 1.4709098 1.4709098 1.5235547 1.5235547 1.6553722 1.6553722 1.6631713 1.6631713 1.7579052 1.7579052 1.8402005 1.8402005 1.8707209 1.8707209 1.9102552 1.9102552 1.9406191 1.9406191 1.9459628 1.9459628 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.13964 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140699 -6.5140699 -6.5119973 -6.5119973 -6.5116848 -6.5116848 -6.5045901 -6.5045901 -6.5045191 -6.5045191 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162371 -1.5162371 -1.5102418 -1.5102418 -1.5083955 -1.5083955 -1.5054087 -1.5054087 -1.5037253 -1.5037253 -1.5023738 -1.5023738 -1.5019828 -1.5019828 -1.5012165 -1.5012165 -1.4992952 -1.4992952 -1.4967560 -1.4967560 -0.2430993 -0.2430993 -0.0961682 -0.0961682 0.2014709 0.2014709 0.4227551 0.4227551 0.4978733 0.4978733 0.5014372 0.5014372 0.5093782 0.5093782 0.5190832 0.5190832 0.5550991 0.5550991 0.7627068 0.7627068 0.8644848 0.8644848 0.8695748 0.8695748 0.9875565 0.9875565 0.9986924 0.9986924 1.1490514 1.1490514 1.1841729 1.1841729 1.3272521 1.3272521 1.4196520 1.4196520 1.4712297 1.4712297 1.5227404 1.5227404 1.6553563 1.6553563 1.6631751 1.6631751 1.7586028 1.7586028 1.8397896 1.8397896 1.8704876 1.8704876 1.9101698 1.9101698 1.9401904 1.9401904 1.9459064 1.9459064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.14077 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140699 -6.5140699 -6.5119973 -6.5119973 -6.5116848 -6.5116848 -6.5045901 -6.5045901 -6.5045191 -6.5045191 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162368 -1.5162368 -1.5102418 -1.5102418 -1.5083955 -1.5083955 -1.5054087 -1.5054087 -1.5037243 -1.5037243 -1.5023753 -1.5023753 -1.5019821 -1.5019821 -1.5012171 -1.5012171 -1.4992940 -1.4992940 -1.4967564 -1.4967564 -0.2430340 -0.2430340 -0.0963559 -0.0963559 0.2017713 0.2017713 0.4227481 0.4227481 0.4978390 0.4978390 0.5014387 0.5014387 0.5094140 0.5094140 0.5190109 0.5190109 0.5550253 0.5550253 0.7623761 0.7623761 0.8644752 0.8644752 0.8696448 0.8696448 0.9874170 0.9874170 0.9986671 0.9986671 1.1494033 1.1494033 1.1845696 1.1845696 1.3271566 1.3271566 1.4198884 1.4198884 1.4715510 1.4715510 1.5219276 1.5219276 1.6553404 1.6553404 1.6631790 1.6631790 1.7592950 1.7592950 1.8393770 1.8393770 1.8702541 1.8702541 1.9100848 1.9100848 1.9397598 1.9397598 1.9458518 1.9458518 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14189 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140699 -6.5140699 -6.5119974 -6.5119974 -6.5116848 -6.5116848 -6.5045900 -6.5045900 -6.5045191 -6.5045191 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162365 -1.5162365 -1.5102418 -1.5102418 -1.5083955 -1.5083955 -1.5054087 -1.5054087 -1.5037234 -1.5037234 -1.5023768 -1.5023768 -1.5019814 -1.5019814 -1.5012177 -1.5012177 -1.4992929 -1.4992929 -1.4967568 -1.4967568 -0.2429681 -0.2429681 -0.0965446 -0.0965446 0.2020736 0.2020736 0.4227408 0.4227408 0.4978048 0.4978048 0.5014398 0.5014398 0.5094498 0.5094498 0.5189383 0.5189383 0.5549514 0.5549514 0.7620446 0.7620446 0.8644630 0.8644630 0.8697154 0.8697154 0.9872765 0.9872765 0.9986469 0.9986469 1.1497471 1.1497471 1.1849749 1.1849749 1.3270614 1.3270614 1.4201264 1.4201264 1.4718736 1.4718736 1.5211160 1.5211160 1.6553243 1.6553243 1.6631827 1.6631827 1.7599816 1.7599816 1.8389628 1.8389628 1.8700206 1.8700206 1.9100003 1.9100003 1.9393274 1.9393274 1.9457989 1.9457989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14302 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140699 -6.5140699 -6.5119974 -6.5119974 -6.5116847 -6.5116847 -6.5045900 -6.5045900 -6.5045192 -6.5045192 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162362 -1.5162362 -1.5102418 -1.5102418 -1.5083955 -1.5083955 -1.5054087 -1.5054087 -1.5037224 -1.5037224 -1.5023783 -1.5023783 -1.5019806 -1.5019806 -1.5012184 -1.5012184 -1.4992917 -1.4992917 -1.4967572 -1.4967572 -0.2429018 -0.2429018 -0.0967343 -0.0967343 0.2023777 0.2023777 0.4227333 0.4227333 0.4977705 0.4977705 0.5014403 0.5014403 0.5094856 0.5094856 0.5188654 0.5188654 0.5548772 0.5548772 0.7617125 0.7617125 0.8644481 0.8644481 0.8697865 0.8697865 0.9871352 0.9871352 0.9986320 0.9986320 1.1500827 1.1500827 1.1853887 1.1853887 1.3269667 1.3269667 1.4203659 1.4203659 1.4721975 1.4721975 1.5203060 1.5203060 1.6553081 1.6553081 1.6631865 1.6631865 1.7606623 1.7606623 1.8385471 1.8385471 1.8697872 1.8697872 1.9099163 1.9099163 1.9388935 1.9388935 1.9457477 1.9457477 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14414 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140699 -6.5140699 -6.5119974 -6.5119974 -6.5116847 -6.5116847 -6.5045899 -6.5045899 -6.5045192 -6.5045192 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162360 -1.5162360 -1.5102418 -1.5102418 -1.5083956 -1.5083956 -1.5054087 -1.5054087 -1.5037214 -1.5037214 -1.5023798 -1.5023798 -1.5019799 -1.5019799 -1.5012190 -1.5012190 -1.4992905 -1.4992905 -1.4967576 -1.4967576 -0.2428350 -0.2428350 -0.0969250 -0.0969250 0.2026837 0.2026837 0.4227256 0.4227256 0.4977363 0.4977363 0.5014404 0.5014404 0.5095214 0.5095214 0.5187923 0.5187923 0.5548029 0.5548029 0.7613796 0.7613796 0.8644306 0.8644306 0.8698581 0.8698581 0.9869930 0.9869930 0.9986222 0.9986222 1.1504102 1.1504102 1.1858109 1.1858109 1.3268724 1.3268724 1.4206071 1.4206071 1.4725227 1.4725227 1.5194974 1.5194974 1.6552918 1.6552918 1.6631902 1.6631902 1.7613370 1.7613370 1.8381297 1.8381297 1.8695540 1.8695540 1.9098328 1.9098328 1.9384579 1.9384579 1.9456982 1.9456982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14527 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140699 -6.5140699 -6.5119974 -6.5119974 -6.5116847 -6.5116847 -6.5045899 -6.5045899 -6.5045192 -6.5045192 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162357 -1.5162357 -1.5102417 -1.5102417 -1.5083956 -1.5083956 -1.5054086 -1.5054086 -1.5037204 -1.5037204 -1.5023813 -1.5023813 -1.5019791 -1.5019791 -1.5012196 -1.5012196 -1.4992893 -1.4992893 -1.4967580 -1.4967580 -0.2427676 -0.2427676 -0.0971167 -0.0971167 0.2029915 0.2029915 0.4227177 0.4227177 0.4977021 0.4977021 0.5014400 0.5014400 0.5095572 0.5095572 0.5187188 0.5187188 0.5547284 0.5547284 0.7610460 0.7610460 0.8644104 0.8644104 0.8699303 0.8699303 0.9868499 0.9868499 0.9986175 0.9986175 1.1507295 1.1507295 1.1862414 1.1862414 1.3267786 1.3267786 1.4208498 1.4208498 1.4728491 1.4728491 1.5186904 1.5186904 1.6552754 1.6552754 1.6631938 1.6631938 1.7620056 1.7620056 1.8377108 1.8377108 1.8693212 1.8693212 1.9097498 1.9097498 1.9380209 1.9380209 1.9456502 1.9456502 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14640 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140699 -6.5140699 -6.5119974 -6.5119974 -6.5116846 -6.5116846 -6.5045899 -6.5045899 -6.5045193 -6.5045193 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162354 -1.5162354 -1.5102417 -1.5102417 -1.5083956 -1.5083956 -1.5054086 -1.5054086 -1.5037195 -1.5037195 -1.5023828 -1.5023828 -1.5019784 -1.5019784 -1.5012202 -1.5012202 -1.4992881 -1.4992881 -1.4967584 -1.4967584 -0.2426998 -0.2426998 -0.0973093 -0.0973093 0.2033012 0.2033012 0.4227096 0.4227096 0.4976679 0.4976679 0.5014390 0.5014390 0.5095930 0.5095930 0.5186451 0.5186451 0.5546537 0.5546537 0.7607118 0.7607118 0.8643875 0.8643875 0.8700031 0.8700031 0.9867060 0.9867060 0.9986181 0.9986181 1.1510408 1.1510408 1.1866803 1.1866803 1.3266852 1.3266852 1.4210941 1.4210941 1.4731766 1.4731766 1.5178851 1.5178851 1.6552589 1.6552589 1.6631974 1.6631974 1.7626678 1.7626678 1.8372904 1.8372904 1.8690888 1.8690888 1.9096674 1.9096674 1.9375826 1.9375826 1.9456040 1.9456040 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14752 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119974 -6.5119974 -6.5116846 -6.5116846 -6.5045898 -6.5045898 -6.5045193 -6.5045193 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565229 -3.2565229 -1.5162351 -1.5162351 -1.5102417 -1.5102417 -1.5083957 -1.5083957 -1.5054086 -1.5054086 -1.5037185 -1.5037185 -1.5023843 -1.5023843 -1.5019776 -1.5019776 -1.5012209 -1.5012209 -1.4992868 -1.4992868 -1.4967588 -1.4967588 -0.2426315 -0.2426315 -0.0975029 -0.0975029 0.2036126 0.2036126 0.4227013 0.4227013 0.4976337 0.4976337 0.5014374 0.5014374 0.5096288 0.5096288 0.5185711 0.5185711 0.5545788 0.5545788 0.7603769 0.7603769 0.8643620 0.8643620 0.8700764 0.8700764 0.9865611 0.9865611 0.9986239 0.9986239 1.1513441 1.1513441 1.1871272 1.1871272 1.3265924 1.3265924 1.4213400 1.4213400 1.4735052 1.4735052 1.5170814 1.5170814 1.6552423 1.6552423 1.6632010 1.6632010 1.7633236 1.7633236 1.8368684 1.8368684 1.8688572 1.8688572 1.9095856 1.9095856 1.9371431 1.9371431 1.9455593 1.9455593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.14865 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119975 -6.5119975 -6.5116846 -6.5116846 -6.5045898 -6.5045898 -6.5045193 -6.5045193 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162348 -1.5162348 -1.5102417 -1.5102417 -1.5083957 -1.5083957 -1.5054086 -1.5054086 -1.5037175 -1.5037175 -1.5023859 -1.5023859 -1.5019768 -1.5019768 -1.5012215 -1.5012215 -1.4992856 -1.4992856 -1.4967592 -1.4967592 -0.2425627 -0.2425627 -0.0976974 -0.0976974 0.2039258 0.2039258 0.4226928 0.4226928 0.4975996 0.4975996 0.5014353 0.5014353 0.5096645 0.5096645 0.5184970 0.5184970 0.5545038 0.5545038 0.7600415 0.7600415 0.8643338 0.8643338 0.8701502 0.8701502 0.9864154 0.9864154 0.9986348 0.9986348 1.1516395 1.1516395 1.1875822 1.1875822 1.3265001 1.3265001 1.4215874 1.4215874 1.4738349 1.4738349 1.5162797 1.5162797 1.6552256 1.6552256 1.6632045 1.6632045 1.7639726 1.7639726 1.8364450 1.8364450 1.8686263 1.8686263 1.9095043 1.9095043 1.9367024 1.9367024 1.9455161 1.9455161 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.14977 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119975 -6.5119975 -6.5116846 -6.5116846 -6.5045897 -6.5045897 -6.5045194 -6.5045194 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162345 -1.5162345 -1.5102416 -1.5102416 -1.5083957 -1.5083957 -1.5054086 -1.5054086 -1.5037165 -1.5037165 -1.5023874 -1.5023874 -1.5019760 -1.5019760 -1.5012221 -1.5012221 -1.4992844 -1.4992844 -1.4967596 -1.4967596 -0.2424935 -0.2424935 -0.0978929 -0.0978929 0.2042409 0.2042409 0.4226840 0.4226840 0.4975655 0.4975655 0.5014326 0.5014326 0.5097002 0.5097002 0.5184226 0.5184226 0.5544287 0.5544287 0.7597053 0.7597053 0.8643029 0.8643029 0.8702246 0.8702246 0.9862688 0.9862688 0.9986509 0.9986509 1.1519270 1.1519270 1.1880450 1.1880450 1.3264084 1.3264084 1.4218364 1.4218364 1.4741654 1.4741654 1.5154798 1.5154798 1.6552088 1.6552088 1.6632080 1.6632080 1.7646147 1.7646147 1.8360200 1.8360200 1.8683964 1.8683964 1.9094235 1.9094235 1.9362606 1.9362606 1.9454745 1.9454745 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15090 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119975 -6.5119975 -6.5116845 -6.5116845 -6.5045897 -6.5045897 -6.5045194 -6.5045194 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162342 -1.5162342 -1.5102416 -1.5102416 -1.5083957 -1.5083957 -1.5054086 -1.5054086 -1.5037154 -1.5037154 -1.5023890 -1.5023890 -1.5019752 -1.5019752 -1.5012228 -1.5012228 -1.4992831 -1.4992831 -1.4967600 -1.4967600 -0.2424237 -0.2424237 -0.0980893 -0.0980893 0.2045577 0.2045577 0.4226750 0.4226750 0.4975314 0.4975314 0.5014293 0.5014293 0.5097360 0.5097360 0.5183481 0.5183481 0.5543534 0.5543534 0.7593686 0.7593686 0.8642694 0.8642694 0.8702995 0.8702995 0.9861213 0.9861213 0.9986723 0.9986723 1.1522067 1.1522067 1.1885156 1.1885156 1.3263172 1.3263172 1.4220869 1.4220869 1.4744968 1.4744968 1.5146819 1.5146819 1.6551919 1.6551919 1.6632114 1.6632114 1.7652497 1.7652497 1.8355936 1.8355936 1.8681675 1.8681675 1.9093434 1.9093434 1.9358178 1.9358178 1.9454345 1.9454345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3317.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15203 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119975 -6.5119975 -6.5116845 -6.5116845 -6.5045896 -6.5045896 -6.5045194 -6.5045194 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162339 -1.5162339 -1.5102416 -1.5102416 -1.5083957 -1.5083957 -1.5054086 -1.5054086 -1.5037144 -1.5037144 -1.5023905 -1.5023905 -1.5019744 -1.5019744 -1.5012234 -1.5012234 -1.4992819 -1.4992819 -1.4967604 -1.4967604 -0.2423534 -0.2423534 -0.0982866 -0.0982866 0.2048763 0.2048763 0.4226658 0.4226658 0.4974973 0.4974973 0.5014253 0.5014253 0.5097717 0.5097717 0.5182734 0.5182734 0.5542780 0.5542780 0.7590314 0.7590314 0.8642332 0.8642332 0.8703750 0.8703750 0.9859730 0.9859730 0.9986988 0.9986988 1.1524788 1.1524788 1.1889937 1.1889937 1.3262267 1.3262267 1.4223390 1.4223390 1.4748290 1.4748290 1.5138861 1.5138861 1.6551750 1.6551750 1.6632148 1.6632148 1.7658774 1.7658774 1.8351657 1.8351657 1.8679398 1.8679398 1.9092639 1.9092639 1.9353742 1.9353742 1.9453959 1.9453959 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15315 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140698 -6.5140698 -6.5119975 -6.5119975 -6.5116845 -6.5116845 -6.5045896 -6.5045896 -6.5045195 -6.5045195 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162336 -1.5162336 -1.5102416 -1.5102416 -1.5083958 -1.5083958 -1.5054086 -1.5054086 -1.5037134 -1.5037134 -1.5023921 -1.5023921 -1.5019736 -1.5019736 -1.5012241 -1.5012241 -1.4992806 -1.4992806 -1.4967608 -1.4967608 -0.2422827 -0.2422827 -0.0984848 -0.0984848 0.2051966 0.2051966 0.4226564 0.4226564 0.4974633 0.4974633 0.5014206 0.5014206 0.5098074 0.5098074 0.5181985 0.5181985 0.5542025 0.5542025 0.7586935 0.7586935 0.8641944 0.8641944 0.8704510 0.8704510 0.9858238 0.9858238 0.9987305 0.9987305 1.1527433 1.1527433 1.1894792 1.1894792 1.3261368 1.3261368 1.4225926 1.4225926 1.4751619 1.4751619 1.5130926 1.5130926 1.6551579 1.6551579 1.6632181 1.6632181 1.7664977 1.7664977 1.8347364 1.8347364 1.8677136 1.8677136 1.9091850 1.9091850 1.9349298 1.9349298 1.9453588 1.9453588 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15428 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140697 -6.5140697 -6.5119975 -6.5119975 -6.5116845 -6.5116845 -6.5045895 -6.5045895 -6.5045195 -6.5045195 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162333 -1.5162333 -1.5102415 -1.5102415 -1.5083958 -1.5083958 -1.5054086 -1.5054086 -1.5037123 -1.5037123 -1.5023937 -1.5023937 -1.5019728 -1.5019728 -1.5012247 -1.5012247 -1.4992794 -1.4992794 -1.4967612 -1.4967612 -0.2422114 -0.2422114 -0.0986840 -0.0986840 0.2055187 0.2055187 0.4226467 0.4226467 0.4974292 0.4974292 0.5014153 0.5014153 0.5098430 0.5098430 0.5181236 0.5181236 0.5541268 0.5541268 0.7583551 0.7583551 0.8641530 0.8641530 0.8705276 0.8705276 0.9856738 0.9856738 0.9987674 0.9987674 1.1530004 1.1530004 1.1899720 1.1899720 1.3260476 1.3260476 1.4228477 1.4228477 1.4754953 1.4754953 1.5123014 1.5123014 1.6551407 1.6551407 1.6632213 1.6632213 1.7671102 1.7671102 1.8343056 1.8343056 1.8674888 1.8674888 1.9091067 1.9091067 1.9344846 1.9344846 1.9453231 1.9453231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15541 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140697 -6.5140697 -6.5119976 -6.5119976 -6.5116844 -6.5116844 -6.5045895 -6.5045895 -6.5045195 -6.5045195 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162330 -1.5162330 -1.5102415 -1.5102415 -1.5083958 -1.5083958 -1.5054086 -1.5054086 -1.5037113 -1.5037113 -1.5023953 -1.5023953 -1.5019720 -1.5019720 -1.5012254 -1.5012254 -1.4992781 -1.4992781 -1.4967617 -1.4967617 -0.2421397 -0.2421397 -0.0988840 -0.0988840 0.2058425 0.2058425 0.4226368 0.4226368 0.4973953 0.4973953 0.5014093 0.5014093 0.5098787 0.5098787 0.5180485 0.5180485 0.5540511 0.5540511 0.7580162 0.7580162 0.8641089 0.8641089 0.8706047 0.8706047 0.9855230 0.9855230 0.9988095 0.9988095 1.1532503 1.1532503 1.1904718 1.1904718 1.3259591 1.3259591 1.4231043 1.4231043 1.4758291 1.4758291 1.5115127 1.5115127 1.6551235 1.6551235 1.6632245 1.6632245 1.7677149 1.7677149 1.8338734 1.8338734 1.8672658 1.8672658 1.9090290 1.9090290 1.9340388 1.9340388 1.9452888 1.9452888 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.15653 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140697 -6.5140697 -6.5119976 -6.5119976 -6.5116844 -6.5116844 -6.5045894 -6.5045894 -6.5045196 -6.5045196 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162327 -1.5162327 -1.5102415 -1.5102415 -1.5083958 -1.5083958 -1.5054085 -1.5054085 -1.5037102 -1.5037102 -1.5023968 -1.5023968 -1.5019712 -1.5019712 -1.5012260 -1.5012260 -1.4992768 -1.4992768 -1.4967621 -1.4967621 -0.2420675 -0.2420675 -0.0990849 -0.0990849 0.2061680 0.2061680 0.4226267 0.4226267 0.4973613 0.4973613 0.5014025 0.5014025 0.5099143 0.5099143 0.5179734 0.5179734 0.5539752 0.5539752 0.7576767 0.7576767 0.8640622 0.8640622 0.8706823 0.8706823 0.9853713 0.9853713 0.9988568 0.9988568 1.1534929 1.1534929 1.1909785 1.1909785 1.3258713 1.3258713 1.4233624 1.4233624 1.4761633 1.4761633 1.5107266 1.5107266 1.6551061 1.6551061 1.6632277 1.6632277 1.7683115 1.7683115 1.8334398 1.8334398 1.8670446 1.8670446 1.9089519 1.9089519 1.9335924 1.9335924 1.9452558 1.9452558 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6220.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5332.114 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1244.160 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.15766 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140918 -6.5140918 -6.5140697 -6.5140697 -6.5119976 -6.5119976 -6.5116844 -6.5116844 -6.5045894 -6.5045894 -6.5045196 -6.5045196 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565228 -3.2565228 -1.5162324 -1.5162324 -1.5102414 -1.5102414 -1.5083958 -1.5083958 -1.5054085 -1.5054085 -1.5037092 -1.5037092 -1.5023984 -1.5023984 -1.5019704 -1.5019704 -1.5012267 -1.5012267 -1.4992755 -1.4992755 -1.4967625 -1.4967625 -0.2419948 -0.2419948 -0.0992867 -0.0992867 0.2064953 0.2064953 0.4226163 0.4226163 0.4973274 0.4973274 0.5013949 0.5013949 0.5099499 0.5099499 0.5178982 0.5178982 0.5538992 0.5538992 0.7573368 0.7573368 0.8640129 0.8640129 0.8707605 0.8707605 0.9852187 0.9852187 0.9989092 0.9989092 1.1537285 1.1537285 1.1914918 1.1914918 1.3257842 1.3257842 1.4236220 1.4236220 1.4764976 1.4764976 1.5099434 1.5099434 1.6550887 1.6550887 1.6632308 1.6632308 1.7688998 1.7688998 1.8330049 1.8330049 1.8668254 1.8668254 1.9088755 1.9088755 1.9331455 1.9331455 1.9452242 1.9452242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1258.022 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.15878 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119993 -6.5119993 -6.5116855 -6.5116855 -6.5045902 -6.5045902 -6.5045223 -6.5045223 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162330 -1.5162330 -1.5102469 -1.5102469 -1.5084206 -1.5084206 -1.5054269 -1.5054269 -1.5037243 -1.5037243 -1.5024021 -1.5024021 -1.5019945 -1.5019945 -1.5012687 -1.5012687 -1.4992830 -1.4992830 -1.4968131 -1.4968131 -0.2419218 -0.2419218 -0.0994895 -0.0994895 0.2068242 0.2068242 0.4226042 0.4226042 0.4972929 0.4972929 0.5013842 0.5013842 0.5099791 0.5099791 0.5178222 0.5178222 0.5538230 0.5538230 0.7569960 0.7569960 0.8639598 0.8639598 0.8708390 0.8708390 0.9850606 0.9850606 0.9989666 0.9989666 1.1539556 1.1539556 1.1920082 1.1920082 1.3256977 1.3256977 1.4238750 1.4238750 1.4768292 1.4768292 1.5091613 1.5091613 1.6550671 1.6550671 1.6632187 1.6632187 1.7694778 1.7694778 1.8325422 1.8325422 1.8666053 1.8666053 1.9087988 1.9087988 1.9325690 1.9325690 1.9451867 1.9451867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1258.022 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.15991 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119993 -6.5119993 -6.5116855 -6.5116855 -6.5045902 -6.5045902 -6.5045224 -6.5045224 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162327 -1.5162327 -1.5102468 -1.5102468 -1.5084206 -1.5084206 -1.5054269 -1.5054269 -1.5037232 -1.5037232 -1.5024037 -1.5024037 -1.5019937 -1.5019937 -1.5012695 -1.5012695 -1.4992817 -1.4992817 -1.4968136 -1.4968136 -0.2418482 -0.2418482 -0.0996930 -0.0996930 0.2071549 0.2071549 0.4225933 0.4225933 0.4972590 0.4972590 0.5013751 0.5013751 0.5100146 0.5100146 0.5177469 0.5177469 0.5537469 0.5537469 0.7566551 0.7566551 0.8639054 0.8639054 0.8709182 0.8709182 0.9849064 0.9849064 0.9990294 0.9990294 1.1541777 1.1541777 1.1925343 1.1925343 1.3256122 1.3256122 1.4241376 1.4241376 1.4771633 1.4771633 1.5083842 1.5083842 1.6550495 1.6550495 1.6632216 1.6632216 1.7700489 1.7700489 1.8321046 1.8321046 1.8663906 1.8663906 1.9087237 1.9087237 1.9321218 1.9321218 1.9451576 1.9451576 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16104 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119993 -6.5119993 -6.5116854 -6.5116854 -6.5045902 -6.5045902 -6.5045224 -6.5045224 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162324 -1.5162324 -1.5102468 -1.5102468 -1.5084207 -1.5084207 -1.5054270 -1.5054270 -1.5037221 -1.5037221 -1.5024053 -1.5024053 -1.5019929 -1.5019929 -1.5012703 -1.5012703 -1.4992804 -1.4992804 -1.4968141 -1.4968141 -0.2417740 -0.2417740 -0.0998974 -0.0998974 0.2074872 0.2074872 0.4225821 0.4225821 0.4972252 0.4972252 0.5013651 0.5013651 0.5100501 0.5100501 0.5176717 0.5176717 0.5536707 0.5536707 0.7563137 0.7563137 0.8638483 0.8638483 0.8709980 0.8709980 0.9847514 0.9847514 0.9990972 0.9990972 1.1543931 1.1543931 1.1930664 1.1930664 1.3255275 1.3255275 1.4244017 1.4244017 1.4774970 1.4774970 1.5076105 1.5076105 1.6550318 1.6550318 1.6632244 1.6632244 1.7706110 1.7706110 1.8316657 1.8316657 1.8661784 1.8661784 1.9086493 1.9086493 1.9316743 1.9316743 1.9451299 1.9451299 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1258.022 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16216 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119994 -6.5119994 -6.5116854 -6.5116854 -6.5045901 -6.5045901 -6.5045224 -6.5045224 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162320 -1.5162320 -1.5102467 -1.5102467 -1.5084207 -1.5084207 -1.5054270 -1.5054270 -1.5037211 -1.5037211 -1.5024069 -1.5024069 -1.5019921 -1.5019921 -1.5012710 -1.5012710 -1.4992791 -1.4992791 -1.4968146 -1.4968146 -0.2416994 -0.2416994 -0.1001025 -0.1001025 0.2078212 0.2078212 0.4225707 0.4225707 0.4971914 0.4971914 0.5013543 0.5013543 0.5100856 0.5100856 0.5175966 0.5175966 0.5535944 0.5535944 0.7559719 0.7559719 0.8637887 0.8637887 0.8710784 0.8710784 0.9845955 0.9845955 0.9991702 0.9991702 1.1546022 1.1546022 1.1936043 1.1936043 1.3254437 1.3254437 1.4246672 1.4246672 1.4778300 1.4778300 1.5068406 1.5068406 1.6550140 1.6550140 1.6632271 1.6632271 1.7711639 1.7711639 1.8312254 1.8312254 1.8659688 1.8659688 1.9085756 1.9085756 1.9312265 1.9312265 1.9451033 1.9451033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1258.022 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16329 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119994 -6.5119994 -6.5116854 -6.5116854 -6.5045901 -6.5045901 -6.5045225 -6.5045225 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162317 -1.5162317 -1.5102467 -1.5102467 -1.5084208 -1.5084208 -1.5054271 -1.5054271 -1.5037199 -1.5037199 -1.5024085 -1.5024085 -1.5019913 -1.5019913 -1.5012718 -1.5012718 -1.4992778 -1.4992778 -1.4968151 -1.4968151 -0.2416243 -0.2416243 -0.1003085 -0.1003085 0.2081569 0.2081569 0.4225590 0.4225590 0.4971577 0.4971577 0.5013426 0.5013426 0.5101210 0.5101210 0.5175215 0.5175215 0.5535180 0.5535180 0.7556297 0.7556297 0.8637266 0.8637266 0.8711593 0.8711593 0.9844389 0.9844389 0.9992483 0.9992483 1.1548049 1.1548049 1.1941479 1.1941479 1.3253608 1.3253608 1.4249342 1.4249342 1.4781621 1.4781621 1.5060746 1.5060746 1.6549962 1.6549962 1.6632298 1.6632298 1.7717075 1.7717075 1.8307838 1.8307838 1.8657621 1.8657621 1.9085025 1.9085025 1.9307786 1.9307786 1.9450779 1.9450779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.16441 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119994 -6.5119994 -6.5116854 -6.5116854 -6.5045900 -6.5045900 -6.5045225 -6.5045225 -5.7619211 -5.7619211 -3.3037050 -3.3037050 -3.2772308 -3.2772308 -3.2565232 -3.2565232 -1.5162314 -1.5162314 -1.5102466 -1.5102466 -1.5084208 -1.5084208 -1.5054271 -1.5054271 -1.5037188 -1.5037188 -1.5024102 -1.5024102 -1.5019905 -1.5019905 -1.5012726 -1.5012726 -1.4992764 -1.4992764 -1.4968157 -1.4968157 -0.2415488 -0.2415488 -0.1005153 -0.1005153 0.2084942 0.2084942 0.4225470 0.4225470 0.4971240 0.4971240 0.5013299 0.5013299 0.5101564 0.5101564 0.5174465 0.5174465 0.5534416 0.5534416 0.7552870 0.7552870 0.8636619 0.8636619 0.8712407 0.8712407 0.9842814 0.9842814 0.9993315 0.9993315 1.1550016 1.1550016 1.1946969 1.1946969 1.3252788 1.3252788 1.4252026 1.4252026 1.4784929 1.4784929 1.5053130 1.5053130 1.6549782 1.6549782 1.6632324 1.6632324 1.7722415 1.7722415 1.8303409 1.8303409 1.8655583 1.8655583 1.9084301 1.9084301 1.9303306 1.9303306 1.9450536 1.9450536 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16554 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140711 -6.5140711 -6.5119993 -6.5119993 -6.5116806 -6.5116806 -6.5045892 -6.5045892 -6.5045213 -6.5045213 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772295 -3.2772295 -3.2565225 -3.2565225 -1.5161957 -1.5161957 -1.5102443 -1.5102443 -1.5084209 -1.5084209 -1.5054272 -1.5054272 -1.5037089 -1.5037089 -1.5023928 -1.5023928 -1.5019897 -1.5019897 -1.5012734 -1.5012734 -1.4992556 -1.4992556 -1.4968024 -1.4968024 -0.2414722 -0.2414722 -0.1007228 -0.1007228 0.2088336 0.2088336 0.4225357 0.4225357 0.4970904 0.4970904 0.5013222 0.5013222 0.5101917 0.5101917 0.5173745 0.5173745 0.5533676 0.5533676 0.7549443 0.7549443 0.8635992 0.8635992 0.8713226 0.8713226 0.9841232 0.9841232 0.9994224 0.9994224 1.1551955 1.1551955 1.1952525 1.1952525 1.3251989 1.3251989 1.4254725 1.4254725 1.4788239 1.4788239 1.5045564 1.5045564 1.6549609 1.6549609 1.6632349 1.6632349 1.7727812 1.7727812 1.8298967 1.8298967 1.8653621 1.8653621 1.9083715 1.9083715 1.9298826 1.9298826 1.9451049 1.9451049 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16667 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116806 -6.5116806 -6.5045891 -6.5045891 -6.5045213 -6.5045213 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772295 -3.2772295 -3.2565225 -3.2565225 -1.5161953 -1.5161953 -1.5102442 -1.5102442 -1.5084209 -1.5084209 -1.5054272 -1.5054272 -1.5037077 -1.5037077 -1.5023945 -1.5023945 -1.5019889 -1.5019889 -1.5012742 -1.5012742 -1.4992543 -1.4992543 -1.4968030 -1.4968030 -0.2413957 -0.2413957 -0.1009312 -0.1009312 0.2091742 0.2091742 0.4225231 0.4225231 0.4970567 0.4970567 0.5013076 0.5013076 0.5102271 0.5102271 0.5172998 0.5172998 0.5532911 0.5532911 0.7546009 0.7546009 0.8635295 0.8635295 0.8714051 0.8714051 0.9839641 0.9839641 0.9995158 0.9995158 1.1553804 1.1553804 1.1958117 1.1958117 1.3251188 1.3251188 1.4257439 1.4257439 1.4791510 1.4791510 1.5038048 1.5038048 1.6549427 1.6549427 1.6632373 1.6632373 1.7732953 1.7732953 1.8294512 1.8294512 1.8651647 1.8651647 1.9083007 1.9083007 1.9294345 1.9294345 1.9450828 1.9450828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2951.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16779 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116805 -6.5116805 -6.5045891 -6.5045891 -6.5045214 -6.5045214 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772295 -3.2772295 -3.2565225 -3.2565225 -1.5161950 -1.5161950 -1.5102442 -1.5102442 -1.5084210 -1.5084210 -1.5054273 -1.5054273 -1.5037066 -1.5037066 -1.5023962 -1.5023962 -1.5019881 -1.5019881 -1.5012750 -1.5012750 -1.4992529 -1.4992529 -1.4968036 -1.4968036 -0.2413187 -0.2413187 -0.1011404 -0.1011404 0.2095164 0.2095164 0.4225103 0.4225103 0.4970232 0.4970232 0.5012920 0.5012920 0.5102623 0.5102623 0.5172253 0.5172253 0.5532146 0.5532146 0.7542571 0.7542571 0.8634574 0.8634574 0.8714882 0.8714882 0.9838043 0.9838043 0.9996142 0.9996142 1.1555597 1.1555597 1.1963756 1.1963756 1.3250398 1.3250398 1.4260166 1.4260166 1.4794754 1.4794754 1.5030588 1.5030588 1.6549245 1.6549245 1.6632396 1.6632396 1.7737991 1.7737991 1.8290045 1.8290045 1.8649708 1.8649708 1.9082307 1.9082307 1.9289866 1.9289866 1.9450616 1.9450616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.16892 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116805 -6.5116805 -6.5045890 -6.5045890 -6.5045214 -6.5045214 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772294 -3.2772294 -3.2565225 -3.2565225 -1.5161947 -1.5161947 -1.5102442 -1.5102442 -1.5084210 -1.5084210 -1.5054273 -1.5054273 -1.5037054 -1.5037054 -1.5023979 -1.5023979 -1.5019872 -1.5019872 -1.5012758 -1.5012758 -1.4992516 -1.4992516 -1.4968042 -1.4968042 -0.2412413 -0.2412413 -0.1013504 -0.1013504 0.2098602 0.2098602 0.4224972 0.4224972 0.4969897 0.4969897 0.5012753 0.5012753 0.5102976 0.5102976 0.5171510 0.5171510 0.5531380 0.5531380 0.7539129 0.7539129 0.8633828 0.8633828 0.8715717 0.8715717 0.9836437 0.9836437 0.9997176 0.9997176 1.1557335 1.1557335 1.1969441 1.1969441 1.3249617 1.3249617 1.4262908 1.4262908 1.4797967 1.4797967 1.5023192 1.5023192 1.6549062 1.6549062 1.6632419 1.6632419 1.7742924 1.7742924 1.8285566 1.8285566 1.8647805 1.8647805 1.9081614 1.9081614 1.9285388 1.9285388 1.9450414 1.9450414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17005 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116805 -6.5116805 -6.5045890 -6.5045890 -6.5045215 -6.5045215 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772294 -3.2772294 -3.2565225 -3.2565225 -1.5161944 -1.5161944 -1.5102441 -1.5102441 -1.5084211 -1.5084211 -1.5054274 -1.5054274 -1.5037043 -1.5037043 -1.5023996 -1.5023996 -1.5019864 -1.5019864 -1.5012766 -1.5012766 -1.4992502 -1.4992502 -1.4968048 -1.4968048 -0.2411633 -0.2411633 -0.1015611 -0.1015611 0.2102056 0.2102056 0.4224838 0.4224838 0.4969562 0.4969562 0.5012576 0.5012576 0.5103328 0.5103328 0.5170770 0.5170770 0.5530614 0.5530614 0.7535684 0.7535684 0.8633058 0.8633058 0.8716558 0.8716558 0.9834822 0.9834822 0.9998260 0.9998260 1.1559019 1.1559019 1.1975170 1.1975170 1.3248847 1.3248847 1.4265664 1.4265664 1.4801140 1.4801140 1.5015867 1.5015867 1.6548879 1.6548879 1.6632441 1.6632441 1.7747750 1.7747750 1.8281074 1.8281074 1.8645940 1.8645940 1.9080928 1.9080928 1.9280911 1.9280911 1.9450221 1.9450221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17117 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116805 -6.5116805 -6.5045889 -6.5045889 -6.5045215 -6.5045215 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772294 -3.2772294 -3.2565225 -3.2565225 -1.5161941 -1.5161941 -1.5102441 -1.5102441 -1.5084211 -1.5084211 -1.5054274 -1.5054274 -1.5037031 -1.5037031 -1.5024013 -1.5024013 -1.5019855 -1.5019855 -1.5012774 -1.5012774 -1.4992489 -1.4992489 -1.4968054 -1.4968054 -0.2410849 -0.2410849 -0.1017726 -0.1017726 0.2105526 0.2105526 0.4224701 0.4224701 0.4969227 0.4969227 0.5012388 0.5012388 0.5103680 0.5103680 0.5170033 0.5170033 0.5529848 0.5529848 0.7532236 0.7532236 0.8632263 0.8632263 0.8717405 0.8717405 0.9833201 0.9833201 0.9999394 0.9999394 1.1560652 1.1560652 1.1980940 1.1980940 1.3248088 1.3248088 1.4268434 1.4268434 1.4804266 1.4804266 1.5008621 1.5008621 1.6548694 1.6548694 1.6632462 1.6632462 1.7752467 1.7752467 1.8276571 1.8276571 1.8644114 1.8644114 1.9080249 1.9080249 1.9276437 1.9276437 1.9450037 1.9450037 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2951.898 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17230 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119994 -6.5119994 -6.5116805 -6.5116805 -6.5045889 -6.5045889 -6.5045215 -6.5045215 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772294 -3.2772294 -3.2565225 -3.2565225 -1.5161937 -1.5161937 -1.5102441 -1.5102441 -1.5084211 -1.5084211 -1.5054275 -1.5054275 -1.5037019 -1.5037019 -1.5024030 -1.5024030 -1.5019847 -1.5019847 -1.5012782 -1.5012782 -1.4992475 -1.4992475 -1.4968060 -1.4968060 -0.2410061 -0.2410061 -0.1019849 -0.1019849 0.2109011 0.2109011 0.4224560 0.4224560 0.4968894 0.4968894 0.5012189 0.5012189 0.5104031 0.5104031 0.5169298 0.5169298 0.5529082 0.5529082 0.7528785 0.7528785 0.8631445 0.8631445 0.8718256 0.8718256 0.9831571 0.9831571 1.0000578 1.0000578 1.1562234 1.1562234 1.1986749 1.1986749 1.3247341 1.3247341 1.4271218 1.4271218 1.4807334 1.4807334 1.5001466 1.5001466 1.6548509 1.6548509 1.6632482 1.6632482 1.7757073 1.7757073 1.8272055 1.8272055 1.8642328 1.8642328 1.9079578 1.9079578 1.9271966 1.9271966 1.9449862 1.9449862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4181.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5376.672 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3136.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1251.082 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17342 0.00000 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140921 -6.5140921 -6.5140710 -6.5140710 -6.5119995 -6.5119995 -6.5116804 -6.5116804 -6.5045888 -6.5045888 -6.5045216 -6.5045216 -5.7619210 -5.7619210 -3.3037050 -3.3037050 -3.2772294 -3.2772294 -3.2565225 -3.2565225 -1.5161934 -1.5161934 -1.5102440 -1.5102440 -1.5084212 -1.5084212 -1.5054275 -1.5054275 -1.5037007 -1.5037007 -1.5024047 -1.5024047 -1.5019838 -1.5019838 -1.5012791 -1.5012791 -1.4992461 -1.4992461 -1.4968066 -1.4968066 -0.2409267 -0.2409267 -0.1021979 -0.1021979 0.2112512 0.2112512 0.4224417 0.4224417 0.4968560 0.4968560 0.5011978 0.5011978 0.5104382 0.5104382 0.5168567 0.5168567 0.5528316 0.5528316 0.7525330 0.7525330 0.8630604 0.8630604 0.8719114 0.8719114 0.9829934 0.9829934 1.0001811 1.0001811 1.1563767 1.1563767 1.1992595 1.1992595 1.3246604 1.3246604 1.4274016 1.4274016 1.4810331 1.4810331 1.4994412 1.4994412 1.6548323 1.6548323 1.6632501 1.6632501 1.7761565 1.7761565 1.8267528 1.8267528 1.8640584 1.8640584 1.9078914 1.9078914 1.9267499 1.9267499 1.9449695 1.9449695 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17455 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119992 -6.5119992 -6.5116796 -6.5116796 -6.5045883 -6.5045883 -6.5045206 -6.5045206 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161318 -1.5161318 -1.5102164 -1.5102164 -1.5084130 -1.5084130 -1.5054114 -1.5054114 -1.5036804 -1.5036804 -1.5024030 -1.5024030 -1.5018880 -1.5018880 -1.5012798 -1.5012798 -1.4992385 -1.4992385 -1.4968065 -1.4968065 -0.2408468 -0.2408468 -0.1024115 -0.1024115 0.2116029 0.2116029 0.4224295 0.4224295 0.4968238 0.4968238 0.5011783 0.5011783 0.5104879 0.5104879 0.5167849 0.5167849 0.5527607 0.5527607 0.7521874 0.7521874 0.8629759 0.8629759 0.8719981 0.8719981 0.9828291 0.9828291 1.0003100 1.0003100 1.1565350 1.1565350 1.1998537 1.1998537 1.3245986 1.3245986 1.4276835 1.4276835 1.4813710 1.4813710 1.4987636 1.4987636 1.6548454 1.6548454 1.6632551 1.6632551 1.7766038 1.7766038 1.8263098 1.8263098 1.8639010 1.8639010 1.9078857 1.9078857 1.9263065 1.9263065 1.9449711 1.9449711 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 96 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= 0.50000 0.17568 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119992 -6.5119992 -6.5116795 -6.5116795 -6.5045882 -6.5045882 -6.5045206 -6.5045206 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161316 -1.5161316 -1.5102165 -1.5102165 -1.5084130 -1.5084130 -1.5054115 -1.5054115 -1.5036792 -1.5036792 -1.5024048 -1.5024048 -1.5018870 -1.5018870 -1.5012806 -1.5012806 -1.4992371 -1.4992371 -1.4968071 -1.4968071 -0.2407665 -0.2407665 -0.1026260 -0.1026260 0.2119561 0.2119561 0.4224145 0.4224145 0.4967906 0.4967906 0.5011548 0.5011548 0.5105229 0.5105229 0.5167126 0.5167126 0.5526841 0.5526841 0.7518414 0.7518414 0.8628871 0.8628871 0.8720849 0.8720849 0.9826639 0.9826639 1.0004431 1.0004431 1.1566791 1.1566791 1.2004451 1.2004451 1.3245274 1.3245274 1.4279660 1.4279660 1.4816516 1.4816516 1.4980841 1.4980841 1.6548266 1.6548266 1.6632568 1.6632568 1.7770296 1.7770296 1.8258548 1.8258548 1.8637357 1.8637357 1.9078207 1.9078207 1.9258605 1.9258605 1.9449556 1.9449556 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17680 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119992 -6.5119992 -6.5116795 -6.5116795 -6.5045882 -6.5045882 -6.5045206 -6.5045206 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161314 -1.5161314 -1.5102165 -1.5102165 -1.5084131 -1.5084131 -1.5054115 -1.5054115 -1.5036781 -1.5036781 -1.5024065 -1.5024065 -1.5018861 -1.5018861 -1.5012814 -1.5012814 -1.4992357 -1.4992357 -1.4968077 -1.4968077 -0.2406858 -0.2406858 -0.1028411 -0.1028411 0.2123108 0.2123108 0.4223992 0.4223992 0.4967574 0.4967574 0.5011300 0.5011300 0.5105578 0.5105578 0.5166407 0.5166407 0.5526075 0.5526075 0.7514951 0.7514951 0.8627960 0.8627960 0.8721722 0.8721722 0.9824979 0.9824979 1.0005811 1.0005811 1.1568187 1.1568187 1.2010395 1.2010395 1.3244574 1.3244574 1.4282499 1.4282499 1.4819196 1.4819196 1.4974203 1.4974203 1.6548077 1.6548077 1.6632584 1.6632584 1.7774433 1.7774433 1.8253986 1.8253986 1.8635749 1.8635749 1.9077565 1.9077565 1.9254150 1.9254150 1.9449407 1.9449407 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17793 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119992 -6.5119992 -6.5116795 -6.5116795 -6.5045881 -6.5045881 -6.5045207 -6.5045207 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161312 -1.5161312 -1.5102166 -1.5102166 -1.5084131 -1.5084131 -1.5054115 -1.5054115 -1.5036769 -1.5036769 -1.5024083 -1.5024083 -1.5018852 -1.5018852 -1.5012823 -1.5012823 -1.4992343 -1.4992343 -1.4968083 -1.4968083 -0.2406046 -0.2406046 -0.1030570 -0.1030570 0.2126671 0.2126671 0.4223836 0.4223836 0.4967243 0.4967243 0.5011040 0.5011040 0.5105927 0.5105927 0.5165692 0.5165692 0.5525309 0.5525309 0.7511486 0.7511486 0.8627027 0.8627027 0.8722601 0.8722601 0.9823311 0.9823311 1.0007239 1.0007239 1.1569541 1.1569541 1.2016367 1.2016367 1.3243887 1.3243887 1.4285352 1.4285352 1.4821724 1.4821724 1.4967752 1.4967752 1.6547887 1.6547887 1.6632599 1.6632599 1.7778448 1.7778448 1.8249413 1.8249413 1.8634189 1.8634189 1.9076930 1.9076930 1.9249700 1.9249700 1.9449265 1.9449265 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 96 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 1237.258 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.17905 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116795 -6.5116795 -6.5045881 -6.5045881 -6.5045207 -6.5045207 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161310 -1.5161310 -1.5102166 -1.5102166 -1.5084131 -1.5084131 -1.5054116 -1.5054116 -1.5036757 -1.5036757 -1.5024101 -1.5024101 -1.5018843 -1.5018843 -1.5012831 -1.5012831 -1.4992329 -1.4992329 -1.4968089 -1.4968089 -0.2405229 -0.2405229 -0.1032735 -0.1032735 0.2130249 0.2130249 0.4223676 0.4223676 0.4966912 0.4966912 0.5010766 0.5010766 0.5106276 0.5106276 0.5164983 0.5164983 0.5524543 0.5524543 0.7508018 0.7508018 0.8626071 0.8626071 0.8723484 0.8723484 0.9821637 0.9821637 1.0008715 1.0008715 1.1570852 1.1570852 1.2022367 1.2022367 1.3243213 1.3243213 1.4288218 1.4288218 1.4824066 1.4824066 1.4961519 1.4961519 1.6547696 1.6547696 1.6632613 1.6632613 1.7782339 1.7782339 1.8244829 1.8244829 1.8632677 1.8632677 1.9076303 1.9076303 1.9245256 1.9245256 1.9449129 1.9449129 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.18018 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116794 -6.5116794 -6.5045880 -6.5045880 -6.5045208 -6.5045208 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161308 -1.5161308 -1.5102167 -1.5102167 -1.5084132 -1.5084132 -1.5054116 -1.5054116 -1.5036745 -1.5036745 -1.5024118 -1.5024118 -1.5018833 -1.5018833 -1.5012839 -1.5012839 -1.4992315 -1.4992315 -1.4968095 -1.4968095 -0.2404408 -0.2404408 -0.1034908 -0.1034908 0.2133841 0.2133841 0.4223513 0.4223513 0.4966582 0.4966582 0.5010479 0.5010479 0.5106624 0.5106624 0.5164279 0.5164279 0.5523778 0.5523778 0.7504548 0.7504548 0.8625093 0.8625093 0.8724373 0.8724373 0.9819954 0.9819954 1.0010239 1.0010239 1.1572123 1.1572123 1.2028392 1.2028392 1.3242553 1.3242553 1.4291098 1.4291098 1.4826183 1.4826183 1.4955545 1.4955545 1.6547505 1.6547505 1.6632626 1.6632626 1.7786104 1.7786104 1.8240235 1.8240235 1.8631214 1.8631214 1.9075684 1.9075684 1.9240818 1.9240818 1.9448998 1.9448998 1.9998366 1.9998366 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.18131 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116794 -6.5116794 -6.5045880 -6.5045880 -6.5045208 -6.5045208 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161306 -1.5161306 -1.5102167 -1.5102167 -1.5084132 -1.5084132 -1.5054117 -1.5054117 -1.5036733 -1.5036733 -1.5024136 -1.5024136 -1.5018824 -1.5018824 -1.5012848 -1.5012848 -1.4992300 -1.4992300 -1.4968101 -1.4968101 -0.2403582 -0.2403582 -0.1037087 -0.1037087 0.2137449 0.2137449 0.4223347 0.4223347 0.4966252 0.4966252 0.5010178 0.5010178 0.5106971 0.5106971 0.5163581 0.5163581 0.5523013 0.5523013 0.7501076 0.7501076 0.8624093 0.8624093 0.8725268 0.8725268 0.9818265 0.9818265 1.0011811 1.0011811 1.1573355 1.1573355 1.2034440 1.2034440 1.3241906 1.3241906 1.4293991 1.4293991 1.4828027 1.4828027 1.4949878 1.4949878 1.6547313 1.6547313 1.6632638 1.6632638 1.7789741 1.7789741 1.8235629 1.8235629 1.8629801 1.8629801 1.9075073 1.9075073 1.9236386 1.9236386 1.9448872 1.9448872 1.9993296 1.9993296 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.18243 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116794 -6.5116794 -6.5045879 -6.5045879 -6.5045208 -6.5045208 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161304 -1.5161304 -1.5102167 -1.5102167 -1.5084132 -1.5084132 -1.5054117 -1.5054117 -1.5036721 -1.5036721 -1.5024154 -1.5024154 -1.5018814 -1.5018814 -1.5012856 -1.5012856 -1.4992286 -1.4992286 -1.4968107 -1.4968107 -0.2402751 -0.2402751 -0.1039273 -0.1039273 0.2141071 0.2141071 0.4223177 0.4223177 0.4965923 0.4965923 0.5009863 0.5009863 0.5107319 0.5107319 0.5162889 0.5162889 0.5522248 0.5522248 0.7497602 0.7497602 0.8623072 0.8623072 0.8726167 0.8726167 0.9816568 0.9816568 1.0013430 1.0013430 1.1574549 1.1574549 1.2040509 1.2040509 1.3241274 1.3241274 1.4296897 1.4296897 1.4829542 1.4829542 1.4944573 1.4944573 1.6547121 1.6547121 1.6632649 1.6632649 1.7793248 1.7793248 1.8231013 1.8231013 1.8628440 1.8628440 1.9074469 1.9074469 1.9231960 1.9231960 1.9448750 1.9448750 1.9988248 1.9988248 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.18356 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116794 -6.5116794 -6.5045879 -6.5045879 -6.5045209 -6.5045209 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161302 -1.5161302 -1.5102168 -1.5102168 -1.5084132 -1.5084132 -1.5054117 -1.5054117 -1.5036709 -1.5036709 -1.5024172 -1.5024172 -1.5018805 -1.5018805 -1.5012865 -1.5012865 -1.4992272 -1.4992272 -1.4968113 -1.4968113 -0.2401916 -0.2401916 -0.1041465 -0.1041465 0.2144708 0.2144708 0.4223003 0.4223003 0.4965595 0.4965595 0.5009534 0.5009534 0.5107665 0.5107665 0.5162203 0.5162203 0.5521484 0.5521484 0.7494127 0.7494127 0.8622029 0.8622029 0.8727072 0.8727072 0.9814864 0.9814864 1.0015095 1.0015095 1.1575706 1.1575706 1.2046597 1.2046597 1.3240656 1.3240656 1.4299816 1.4299816 1.4830665 1.4830665 1.4939695 1.4939695 1.6546928 1.6546928 1.6632659 1.6632659 1.7796623 1.7796623 1.8226386 1.8226386 1.8627131 1.8627131 1.9073874 1.9073874 1.9227542 1.9227542 1.9448632 1.9448632 1.9983223 1.9983223 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18468 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119993 -6.5119993 -6.5116793 -6.5116793 -6.5045878 -6.5045878 -6.5045209 -6.5045209 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161300 -1.5161300 -1.5102168 -1.5102168 -1.5084133 -1.5084133 -1.5054118 -1.5054118 -1.5036696 -1.5036696 -1.5024190 -1.5024190 -1.5018795 -1.5018795 -1.5012873 -1.5012873 -1.4992258 -1.4992258 -1.4968119 -1.4968119 -0.2401077 -0.2401077 -0.1043664 -0.1043664 0.2148359 0.2148359 0.4222826 0.4222826 0.4965267 0.4965267 0.5009189 0.5009189 0.5108011 0.5108011 0.5161524 0.5161524 0.5520720 0.5520720 0.7490649 0.7490649 0.8620966 0.8620966 0.8727982 0.8727982 0.9813153 0.9813153 1.0016808 1.0016808 1.1576828 1.1576828 1.2052703 1.2052703 1.3240052 1.3240052 1.4302749 1.4302749 1.4831324 1.4831324 1.4935315 1.4935315 1.6546734 1.6546734 1.6632667 1.6632667 1.7799864 1.7799864 1.8221749 1.8221749 1.8625874 1.8625874 1.9073288 1.9073288 1.9223131 1.9223131 1.9448517 1.9448517 1.9978225 1.9978225 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18581 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116793 -6.5116793 -6.5045878 -6.5045878 -6.5045210 -6.5045210 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161298 -1.5161298 -1.5102169 -1.5102169 -1.5084133 -1.5084133 -1.5054118 -1.5054118 -1.5036684 -1.5036684 -1.5024208 -1.5024208 -1.5018786 -1.5018786 -1.5012882 -1.5012882 -1.4992243 -1.4992243 -1.4968125 -1.4968125 -0.2400232 -0.2400232 -0.1045869 -0.1045869 0.2152025 0.2152025 0.4222645 0.4222645 0.4964939 0.4964939 0.5008830 0.5008830 0.5108357 0.5108357 0.5160852 0.5160852 0.5519957 0.5519957 0.7487170 0.7487170 0.8619881 0.8619881 0.8728898 0.8728898 0.9811435 0.9811435 1.0018566 1.0018566 1.1577915 1.1577915 1.2058824 1.2058824 1.3239464 1.3239464 1.4305694 1.4305694 1.4831450 1.4831450 1.4931503 1.4931503 1.6546539 1.6546539 1.6632674 1.6632674 1.7802970 1.7802970 1.8217102 1.8217102 1.8624670 1.8624670 1.9072709 1.9072709 1.9218728 1.9218728 1.9448406 1.9448406 1.9973254 1.9973254 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18694 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116793 -6.5116793 -6.5045877 -6.5045877 -6.5045210 -6.5045210 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161296 -1.5161296 -1.5102169 -1.5102169 -1.5084133 -1.5084133 -1.5054118 -1.5054118 -1.5036672 -1.5036672 -1.5024226 -1.5024226 -1.5018776 -1.5018776 -1.5012890 -1.5012890 -1.4992229 -1.4992229 -1.4968131 -1.4968131 -0.2399384 -0.2399384 -0.1048080 -0.1048080 0.2155705 0.2155705 0.4222461 0.4222461 0.4964613 0.4964613 0.5008455 0.5008455 0.5108702 0.5108702 0.5160187 0.5160187 0.5519195 0.5519195 0.7483690 0.7483690 0.8618777 0.8618777 0.8729819 0.8729819 0.9809710 0.9809710 1.0020371 1.0020371 1.1578969 1.1578969 1.2064958 1.2064958 1.3238892 1.3238892 1.4308653 1.4308653 1.4830975 1.4830975 1.4928327 1.4928327 1.6546344 1.6546344 1.6632681 1.6632681 1.7805939 1.7805939 1.8212445 1.8212445 1.8623520 1.8623520 1.9072139 1.9072139 1.9214333 1.9214333 1.9448297 1.9448297 1.9968313 1.9968313 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.18806 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116792 -6.5116792 -6.5045877 -6.5045877 -6.5045210 -6.5045210 -5.7619209 -5.7619209 -3.3037039 -3.3037039 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161294 -1.5161294 -1.5102169 -1.5102169 -1.5084133 -1.5084133 -1.5054119 -1.5054119 -1.5036659 -1.5036659 -1.5024244 -1.5024244 -1.5018766 -1.5018766 -1.5012899 -1.5012899 -1.4992214 -1.4992214 -1.4968137 -1.4968137 -0.2398530 -0.2398530 -0.1050298 -0.1050298 0.2159399 0.2159399 0.4222273 0.4222273 0.4964287 0.4964287 0.5008064 0.5008064 0.5109046 0.5109046 0.5159530 0.5159530 0.5518433 0.5518433 0.7480208 0.7480208 0.8617652 0.8617652 0.8730745 0.8730745 0.9807978 0.9807978 1.0022222 1.0022222 1.1579991 1.1579991 1.2071105 1.2071105 1.3238335 1.3238335 1.4311624 1.4311624 1.4829849 1.4829849 1.4925837 1.4925837 1.6546148 1.6546148 1.6632685 1.6632685 1.7808770 1.7808770 1.8207779 1.8207779 1.8622424 1.8622424 1.9071578 1.9071578 1.9209947 1.9209947 1.9448189 1.9448189 1.9963404 1.9963404 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.18919 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116792 -6.5116792 -6.5045876 -6.5045876 -6.5045211 -6.5045211 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161292 -1.5161292 -1.5102170 -1.5102170 -1.5084134 -1.5084134 -1.5054119 -1.5054119 -1.5036647 -1.5036647 -1.5024263 -1.5024263 -1.5018756 -1.5018756 -1.5012907 -1.5012907 -1.4992200 -1.4992200 -1.4968142 -1.4968142 -0.2397673 -0.2397673 -0.1052521 -0.1052521 0.2163107 0.2163107 0.4222080 0.4222080 0.4963961 0.4963961 0.5007657 0.5007657 0.5109390 0.5109390 0.5158882 0.5158882 0.5517672 0.5517672 0.7476725 0.7476725 0.8616508 0.8616508 0.8731676 0.8731676 0.9806238 0.9806238 1.0024118 1.0024118 1.1580982 1.1580982 1.2077262 1.2077262 1.3237794 1.3237794 1.4314608 1.4314608 1.4828045 1.4828045 1.4924061 1.4924061 1.6545952 1.6545952 1.6632689 1.6632689 1.7811461 1.7811461 1.8203102 1.8203102 1.8621382 1.8621382 1.9071026 1.9071026 1.9205570 1.9205570 1.9448083 1.9448083 1.9958529 1.9958529 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19032 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116792 -6.5116792 -6.5045875 -6.5045875 -6.5045211 -6.5045211 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161290 -1.5161290 -1.5102170 -1.5102170 -1.5084134 -1.5084134 -1.5054119 -1.5054119 -1.5036634 -1.5036634 -1.5024281 -1.5024281 -1.5018746 -1.5018746 -1.5012916 -1.5012916 -1.4992185 -1.4992185 -1.4968148 -1.4968148 -0.2396810 -0.2396810 -0.1054751 -0.1054751 0.2166829 0.2166829 0.4221884 0.4221884 0.4963636 0.4963636 0.5007234 0.5007234 0.5109734 0.5109734 0.5158241 0.5158241 0.5516911 0.5516911 0.7473241 0.7473241 0.8615344 0.8615344 0.8732613 0.8732613 0.9804492 0.9804492 1.0026058 1.0026058 1.1581942 1.1581942 1.2083428 1.2083428 1.3237270 1.3237270 1.4317604 1.4317604 1.4825565 1.4825565 1.4922996 1.4922996 1.6545755 1.6545755 1.6632691 1.6632691 1.7814011 1.7814011 1.8198416 1.8198416 1.8620394 1.8620394 1.9070483 1.9070483 1.9201201 1.9201201 1.9447979 1.9447979 1.9953690 1.9953690 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19144 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119994 -6.5119994 -6.5116792 -6.5116792 -6.5045875 -6.5045875 -6.5045212 -6.5045212 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161288 -1.5161288 -1.5102170 -1.5102170 -1.5084134 -1.5084134 -1.5054120 -1.5054120 -1.5036621 -1.5036621 -1.5024299 -1.5024299 -1.5018736 -1.5018736 -1.5012924 -1.5012924 -1.4992171 -1.4992171 -1.4968154 -1.4968154 -0.2395943 -0.2395943 -0.1056987 -0.1056987 0.2170566 0.2170566 0.4221684 0.4221684 0.4963312 0.4963312 0.5006794 0.5006794 0.5110077 0.5110077 0.5157610 0.5157610 0.5516152 0.5516152 0.7469755 0.7469755 0.8614161 0.8614161 0.8733555 0.8733555 0.9802739 0.9802739 1.0028044 1.0028044 1.1582873 1.1582873 1.2089600 1.2089600 1.3236763 1.3236763 1.4320614 1.4320614 1.4822440 1.4822440 1.4922612 1.4922612 1.6545557 1.6545557 1.6632692 1.6632692 1.7816419 1.7816419 1.8193720 1.8193720 1.8619460 1.8619460 1.9069949 1.9069949 1.9196842 1.9196842 1.9447874 1.9447874 1.9948889 1.9948889 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19257 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116791 -6.5116791 -6.5045874 -6.5045874 -6.5045212 -6.5045212 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565224 -3.2565224 -1.5161286 -1.5161286 -1.5102171 -1.5102171 -1.5084134 -1.5084134 -1.5054120 -1.5054120 -1.5036608 -1.5036608 -1.5024318 -1.5024318 -1.5018726 -1.5018726 -1.5012933 -1.5012933 -1.4992156 -1.4992156 -1.4968160 -1.4968160 -0.2395072 -0.2395072 -0.1059228 -0.1059228 0.2174315 0.2174315 0.4221480 0.4221480 0.4962988 0.4962988 0.5006337 0.5006337 0.5110419 0.5110419 0.5156988 0.5156988 0.5515393 0.5515393 0.7466269 0.7466269 0.8612959 0.8612959 0.8734502 0.8734502 0.9800980 0.9800980 1.0030074 1.0030074 1.1583776 1.1583776 1.2095777 1.2095777 1.3236273 1.3236273 1.4323635 1.4323635 1.4818725 1.4818725 1.4922855 1.4922855 1.6545359 1.6545359 1.6632692 1.6632692 1.7818683 1.7818683 1.8189016 1.8189016 1.8618580 1.8618580 1.9069424 1.9069424 1.9192493 1.9192493 1.9447769 1.9447769 1.9944129 1.9944129 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.19369 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116791 -6.5116791 -6.5045874 -6.5045874 -6.5045212 -6.5045212 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161283 -1.5161283 -1.5102171 -1.5102171 -1.5084135 -1.5084135 -1.5054120 -1.5054120 -1.5036595 -1.5036595 -1.5024336 -1.5024336 -1.5018716 -1.5018716 -1.5012942 -1.5012942 -1.4992141 -1.4992141 -1.4968166 -1.4968166 -0.2394196 -0.2394196 -0.1061475 -0.1061475 0.2178079 0.2178079 0.4221272 0.4221272 0.4962665 0.4962665 0.5005863 0.5005863 0.5110760 0.5110760 0.5156375 0.5156375 0.5514635 0.5514635 0.7462783 0.7462783 0.8611738 0.8611738 0.8735454 0.8735454 0.9799213 0.9799213 1.0032148 1.0032148 1.1584652 1.1584652 1.2101958 1.2101958 1.3235801 1.3235801 1.4326669 1.4326669 1.4814486 1.4814486 1.4923657 1.4923657 1.6545160 1.6545160 1.6632690 1.6632690 1.7820803 1.7820803 1.8184302 1.8184302 1.8617753 1.8617753 1.9068910 1.9068910 1.9188153 1.9188153 1.9447664 1.9447664 1.9939411 1.9939411 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.19482 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116791 -6.5116791 -6.5045873 -6.5045873 -6.5045213 -6.5045213 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161281 -1.5161281 -1.5102171 -1.5102171 -1.5084135 -1.5084135 -1.5054120 -1.5054120 -1.5036583 -1.5036583 -1.5024355 -1.5024355 -1.5018706 -1.5018706 -1.5012951 -1.5012951 -1.4992127 -1.4992127 -1.4968172 -1.4968172 -0.2393316 -0.2393316 -0.1063728 -0.1063728 0.2181856 0.2181856 0.4221060 0.4221060 0.4962343 0.4962343 0.5005371 0.5005371 0.5111101 0.5111101 0.5155772 0.5155772 0.5513878 0.5513878 0.7459295 0.7459295 0.8610500 0.8610500 0.8736411 0.8736411 0.9797440 0.9797440 1.0034266 1.0034266 1.1585501 1.1585501 1.2108140 1.2108140 1.3235347 1.3235347 1.4329716 1.4329716 1.4809797 1.4809797 1.4924947 1.4924947 1.6544960 1.6544960 1.6632687 1.6632687 1.7822777 1.7822777 1.8179579 1.8179579 1.8616980 1.8616980 1.9068405 1.9068405 1.9183824 1.9183824 1.9447558 1.9447558 1.9934739 1.9934739 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.19595 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116790 -6.5116790 -6.5045873 -6.5045873 -6.5045213 -6.5045213 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161279 -1.5161279 -1.5102171 -1.5102171 -1.5084135 -1.5084135 -1.5054121 -1.5054121 -1.5036569 -1.5036569 -1.5024374 -1.5024374 -1.5018696 -1.5018696 -1.5012959 -1.5012959 -1.4992112 -1.4992112 -1.4968178 -1.4968178 -0.2392431 -0.2392431 -0.1065986 -0.1065986 0.2185647 0.2185647 0.4220844 0.4220844 0.4962021 0.4962021 0.5004861 0.5004861 0.5111442 0.5111442 0.5155179 0.5155179 0.5513122 0.5513122 0.7455807 0.7455807 0.8609243 0.8609243 0.8737374 0.8737374 0.9795660 0.9795660 1.0036427 1.0036427 1.1586324 1.1586324 1.2114323 1.2114323 1.3234912 1.3234912 1.4332774 1.4332774 1.4804729 1.4804729 1.4926653 1.4926653 1.6544760 1.6544760 1.6632682 1.6632682 1.7824606 1.7824606 1.8174847 1.8174847 1.8616258 1.8616258 1.9067910 1.9067910 1.9179505 1.9179505 1.9447450 1.9447450 1.9930113 1.9930113 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.19707 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116790 -6.5116790 -6.5045872 -6.5045872 -6.5045214 -6.5045214 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161277 -1.5161277 -1.5102172 -1.5102172 -1.5084135 -1.5084135 -1.5054121 -1.5054121 -1.5036556 -1.5036556 -1.5024392 -1.5024392 -1.5018686 -1.5018686 -1.5012968 -1.5012968 -1.4992097 -1.4992097 -1.4968184 -1.4968184 -0.2391542 -0.2391542 -0.1068250 -0.1068250 0.2189451 0.2189451 0.4220623 0.4220623 0.4961700 0.4961700 0.5004333 0.5004333 0.5111782 0.5111782 0.5154596 0.5154596 0.5512367 0.5512367 0.7452319 0.7452319 0.8607969 0.8607969 0.8738342 0.8738342 0.9793874 0.9793874 1.0038631 1.0038631 1.1587123 1.1587123 1.2120505 1.2120505 1.3234495 1.3234495 1.4335845 1.4335845 1.4799345 1.4799345 1.4928712 1.4928712 1.6544559 1.6544559 1.6632676 1.6632676 1.7826288 1.7826288 1.8170107 1.8170107 1.8615587 1.8615587 1.9067425 1.9067425 1.9175197 1.9175197 1.9447339 1.9447339 1.9925537 1.9925537 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.19820 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116790 -6.5116790 -6.5045871 -6.5045871 -6.5045214 -6.5045214 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161274 -1.5161274 -1.5102172 -1.5102172 -1.5084135 -1.5084135 -1.5054121 -1.5054121 -1.5036543 -1.5036543 -1.5024411 -1.5024411 -1.5018676 -1.5018676 -1.5012977 -1.5012977 -1.4992082 -1.4992082 -1.4968190 -1.4968190 -0.2390649 -0.2390649 -0.1070519 -0.1070519 0.2193268 0.2193268 0.4220398 0.4220398 0.4961380 0.4961380 0.5003786 0.5003786 0.5112121 0.5112121 0.5154024 0.5154024 0.5511613 0.5511613 0.7448830 0.7448830 0.8606678 0.8606678 0.8739316 0.8739316 0.9792081 0.9792081 1.0040877 1.0040877 1.1587898 1.1587898 1.2126683 1.2126683 1.3234097 1.3234097 1.4338928 1.4338928 1.4793702 1.4793702 1.4931068 1.4931068 1.6544358 1.6544358 1.6632668 1.6632668 1.7827822 1.7827822 1.8165358 1.8165358 1.8614967 1.8614967 1.9066951 1.9066951 1.9170901 1.9170901 1.9447227 1.9447227 1.9921012 1.9921012 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 98 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.19932 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119995 -6.5119995 -6.5116790 -6.5116790 -6.5045871 -6.5045871 -6.5045215 -6.5045215 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161272 -1.5161272 -1.5102172 -1.5102172 -1.5084136 -1.5084136 -1.5054121 -1.5054121 -1.5036530 -1.5036530 -1.5024430 -1.5024430 -1.5018665 -1.5018665 -1.5012986 -1.5012986 -1.4992067 -1.4992067 -1.4968196 -1.4968196 -0.2389751 -0.2389751 -0.1072793 -0.1072793 0.2197098 0.2197098 0.4220169 0.4220169 0.4961060 0.4961060 0.5003221 0.5003221 0.5112459 0.5112459 0.5153464 0.5153464 0.5510860 0.5510860 0.7445342 0.7445342 0.8605370 0.8605370 0.8740294 0.8740294 0.9790281 0.9790281 1.0043166 1.0043166 1.1588649 1.1588649 1.2132857 1.2132857 1.3233718 1.3233718 1.4342022 1.4342022 1.4787847 1.4787847 1.4933674 1.4933674 1.6544156 1.6544156 1.6632659 1.6632659 1.7829209 1.7829209 1.8160601 1.8160601 1.8614395 1.8614395 1.9066488 1.9066488 1.9166615 1.9166615 1.9447111 1.9447111 1.9916542 1.9916542 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20045 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116789 -6.5116789 -6.5045870 -6.5045870 -6.5045215 -6.5045215 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161270 -1.5161270 -1.5102172 -1.5102172 -1.5084136 -1.5084136 -1.5054122 -1.5054122 -1.5036517 -1.5036517 -1.5024449 -1.5024449 -1.5018655 -1.5018655 -1.5012995 -1.5012995 -1.4992052 -1.4992052 -1.4968201 -1.4968201 -0.2388849 -0.2388849 -0.1075073 -0.1075073 0.2200941 0.2200941 0.4219935 0.4219935 0.4960741 0.4960741 0.5002637 0.5002637 0.5112797 0.5112797 0.5152914 0.5152914 0.5510109 0.5510109 0.7441853 0.7441853 0.8604045 0.8604045 0.8741278 0.8741278 0.9788475 0.9788475 1.0045497 1.0045497 1.1589378 1.1589378 1.2139025 1.2139025 1.3233360 1.3233360 1.4345129 1.4345129 1.4781819 1.4781819 1.4936491 1.4936491 1.6543954 1.6543954 1.6632649 1.6632649 1.7830448 1.7830448 1.8155836 1.8155836 1.8613872 1.8613872 1.9066036 1.9066036 1.9162341 1.9162341 1.9446992 1.9446992 1.9912128 1.9912128 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20158 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116789 -6.5116789 -6.5045870 -6.5045870 -6.5045215 -6.5045215 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161267 -1.5161267 -1.5102173 -1.5102173 -1.5084136 -1.5084136 -1.5054122 -1.5054122 -1.5036503 -1.5036503 -1.5024468 -1.5024468 -1.5018645 -1.5018645 -1.5013004 -1.5013004 -1.4992037 -1.4992037 -1.4968207 -1.4968207 -0.2387942 -0.2387942 -0.1077358 -0.1077358 0.2204797 0.2204797 0.4219697 0.4219697 0.4960423 0.4960423 0.5002034 0.5002034 0.5113135 0.5113135 0.5152377 0.5152377 0.5509358 0.5509358 0.7438364 0.7438364 0.8602704 0.8602704 0.8742267 0.8742267 0.9786663 0.9786663 1.0047869 1.0047869 1.1590086 1.1590086 1.2145186 1.2145186 1.3233022 1.3233022 1.4348247 1.4348247 1.4775652 1.4775652 1.4939486 1.4939486 1.6543751 1.6543751 1.6632636 1.6632636 1.7831538 1.7831538 1.8151063 1.8151063 1.8613394 1.8613394 1.9065596 1.9065596 1.9158078 1.9158078 1.9446868 1.9446868 1.9907772 1.9907772 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20270 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116789 -6.5116789 -6.5045869 -6.5045869 -6.5045216 -6.5045216 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161265 -1.5161265 -1.5102173 -1.5102173 -1.5084136 -1.5084136 -1.5054122 -1.5054122 -1.5036490 -1.5036490 -1.5024487 -1.5024487 -1.5018634 -1.5018634 -1.5013012 -1.5013012 -1.4992022 -1.4992022 -1.4968213 -1.4968213 -0.2387031 -0.2387031 -0.1079647 -0.1079647 0.2208666 0.2208666 0.4219455 0.4219455 0.4960105 0.4960105 0.5001411 0.5001411 0.5113471 0.5113471 0.5151851 0.5151851 0.5508609 0.5508609 0.7434876 0.7434876 0.8601348 0.8601348 0.8743261 0.8743261 0.9784844 0.9784844 1.0050282 1.0050282 1.1590772 1.1590772 1.2151337 1.2151337 1.3232705 1.3232705 1.4351377 1.4351377 1.4769372 1.4769372 1.4942632 1.4942632 1.6543547 1.6543547 1.6632622 1.6632622 1.7832481 1.7832481 1.8146282 1.8146282 1.8612960 1.8612960 1.9065168 1.9065168 1.9153828 1.9153828 1.9446740 1.9446740 1.9903477 1.9903477 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 98 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)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20383 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116788 -6.5116788 -6.5045868 -6.5045868 -6.5045216 -6.5045216 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161263 -1.5161263 -1.5102173 -1.5102173 -1.5084136 -1.5084136 -1.5054122 -1.5054122 -1.5036476 -1.5036476 -1.5024506 -1.5024506 -1.5018624 -1.5018624 -1.5013021 -1.5013021 -1.4992007 -1.4992007 -1.4968219 -1.4968219 -0.2386116 -0.2386116 -0.1081942 -0.1081942 0.2212548 0.2212548 0.4219207 0.4219207 0.4959788 0.4959788 0.5000768 0.5000768 0.5113807 0.5113807 0.5151337 0.5151337 0.5507861 0.5507861 0.7431388 0.7431388 0.8599975 0.8599975 0.8744260 0.8744260 0.9783019 0.9783019 1.0052737 1.0052737 1.1591438 1.1591438 1.2157478 1.2157478 1.3232408 1.3232408 1.4354519 1.4354519 1.4763002 1.4763002 1.4945909 1.4945909 1.6543343 1.6543343 1.6632607 1.6632607 1.7833276 1.7833276 1.8141493 1.8141493 1.8612568 1.8612568 1.9064751 1.9064751 1.9149589 1.9149589 1.9446607 1.9446607 1.9899246 1.9899246 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3290.189 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.20495 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116788 -6.5116788 -6.5045868 -6.5045868 -6.5045217 -6.5045217 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772293 -3.2772293 -3.2565223 -3.2565223 -1.5161260 -1.5161260 -1.5102173 -1.5102173 -1.5084136 -1.5084136 -1.5054122 -1.5054122 -1.5036462 -1.5036462 -1.5024525 -1.5024525 -1.5018613 -1.5018613 -1.5013030 -1.5013030 -1.4991992 -1.4991992 -1.4968225 -1.4968225 -0.2385196 -0.2385196 -0.1084241 -0.1084241 0.2216442 0.2216442 0.4218955 0.4218955 0.4959472 0.4959472 0.5000106 0.5000106 0.5114142 0.5114142 0.5150836 0.5150836 0.5507114 0.5507114 0.7427900 0.7427900 0.8598588 0.8598588 0.8745264 0.8745264 0.9781188 0.9781188 1.0055231 1.0055231 1.1592084 1.1592084 1.2163607 1.2163607 1.3232133 1.3232133 1.4357672 1.4357672 1.4756559 1.4756559 1.4949298 1.4949298 1.6543139 1.6543139 1.6632590 1.6632590 1.7833923 1.7833923 1.8136696 1.8136696 1.8612217 1.8612217 1.9064348 1.9064348 1.9145363 1.9145363 1.9446469 1.9446469 1.9895080 1.9895080 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.20608 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119996 -6.5119996 -6.5116788 -6.5116788 -6.5045867 -6.5045867 -6.5045217 -6.5045217 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161258 -1.5161258 -1.5102173 -1.5102173 -1.5084137 -1.5084137 -1.5054122 -1.5054122 -1.5036449 -1.5036449 -1.5024544 -1.5024544 -1.5018602 -1.5018602 -1.5013039 -1.5013039 -1.4991977 -1.4991977 -1.4968231 -1.4968231 -0.2384272 -0.2384272 -0.1086545 -0.1086545 0.2220348 0.2220348 0.4218698 0.4218698 0.4959157 0.4959157 0.4999423 0.4999423 0.5114477 0.5114477 0.5150348 0.5150348 0.5506369 0.5506369 0.7424413 0.7424413 0.8597185 0.8597185 0.8746274 0.8746274 0.9779351 0.9779351 1.0057765 1.0057765 1.1592710 1.1592710 1.2169723 1.2169723 1.3231880 1.3231880 1.4360836 1.4360836 1.4750058 1.4750058 1.4952784 1.4952784 1.6542934 1.6542934 1.6632571 1.6632571 1.7834423 1.7834423 1.8131893 1.8131893 1.8611904 1.8611904 1.9063957 1.9063957 1.9141149 1.9141149 1.9446325 1.9446325 1.9890982 1.9890982 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20721 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116787 -6.5116787 -6.5045867 -6.5045867 -6.5045218 -6.5045218 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161255 -1.5161255 -1.5102173 -1.5102173 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036435 -1.5036435 -1.5024563 -1.5024563 -1.5018592 -1.5018592 -1.5013048 -1.5013048 -1.4991962 -1.4991962 -1.4968237 -1.4968237 -0.2383344 -0.2383344 -0.1088854 -0.1088854 0.2224267 0.2224267 0.4218437 0.4218437 0.4958842 0.4958842 0.4998720 0.4998720 0.5114811 0.5114811 0.5149872 0.5149872 0.5505624 0.5505624 0.7420926 0.7420926 0.8595768 0.8595768 0.8747289 0.8747289 0.9777507 0.9777507 1.0060340 1.0060340 1.1593319 1.1593319 1.2175824 1.2175824 1.3231649 1.3231649 1.4364012 1.4364012 1.4743513 1.4743513 1.4956355 1.4956355 1.6542728 1.6542728 1.6632550 1.6632550 1.7834777 1.7834777 1.8127082 1.8127082 1.8611626 1.8611626 1.9063579 1.9063579 1.9136949 1.9136949 1.9446175 1.9446175 1.9886954 1.9886954 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20833 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116787 -6.5116787 -6.5045866 -6.5045866 -6.5045218 -6.5045218 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161253 -1.5161253 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036421 -1.5036421 -1.5024582 -1.5024582 -1.5018581 -1.5018581 -1.5013057 -1.5013057 -1.4991947 -1.4991947 -1.4968242 -1.4968242 -0.2382411 -0.2382411 -0.1091167 -0.1091167 0.2228198 0.2228198 0.4218170 0.4218170 0.4958528 0.4958528 0.4997997 0.4997997 0.5115144 0.5115144 0.5149410 0.5149410 0.5504882 0.5504882 0.7417440 0.7417440 0.8594337 0.8594337 0.8748308 0.8748308 0.9775658 0.9775658 1.0062953 1.0062953 1.1593909 1.1593909 1.2181909 1.2181909 1.3231441 1.3231441 1.4367199 1.4367199 1.4736933 1.4736933 1.4960002 1.4960002 1.6542522 1.6542522 1.6632528 1.6632528 1.7834984 1.7834984 1.8122264 1.8122264 1.8611381 1.8611381 1.9063216 1.9063216 1.9132761 1.9132761 1.9446019 1.9446019 1.9882999 1.9882999 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.20946 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116787 -6.5116787 -6.5045865 -6.5045865 -6.5045218 -6.5045218 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161251 -1.5161251 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036407 -1.5036407 -1.5024602 -1.5024602 -1.5018570 -1.5018570 -1.5013067 -1.5013067 -1.4991932 -1.4991932 -1.4968248 -1.4968248 -0.2381474 -0.2381474 -0.1093485 -0.1093485 0.2232142 0.2232142 0.4217899 0.4217899 0.4958215 0.4958215 0.4997253 0.4997253 0.5115477 0.5115477 0.5148961 0.5148961 0.5504140 0.5504140 0.7413956 0.7413956 0.8592892 0.8592892 0.8749333 0.8749333 0.9773802 0.9773802 1.0065605 1.0065605 1.1594482 1.1594482 1.2187976 1.2187976 1.3231255 1.3231255 1.4370397 1.4370397 1.4730327 1.4730327 1.4963715 1.4963715 1.6542316 1.6542316 1.6632503 1.6632503 1.7835046 1.7835046 1.8117439 1.8117439 1.8611166 1.8611166 1.9062866 1.9062866 1.9128586 1.9128586 1.9445855 1.9445855 1.9879119 1.9879119 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21059 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116787 -6.5116787 -6.5045865 -6.5045865 -6.5045219 -6.5045219 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161248 -1.5161248 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036393 -1.5036393 -1.5024621 -1.5024621 -1.5018559 -1.5018559 -1.5013076 -1.5013076 -1.4991916 -1.4991916 -1.4968254 -1.4968254 -0.2380533 -0.2380533 -0.1095807 -0.1095807 0.2236097 0.2236097 0.4217623 0.4217623 0.4957902 0.4957902 0.4996489 0.4996489 0.5115808 0.5115808 0.5148525 0.5148525 0.5503400 0.5503400 0.7410472 0.7410472 0.8591433 0.8591433 0.8750364 0.8750364 0.9771940 0.9771940 1.0068296 1.0068296 1.1595037 1.1595037 1.2194024 1.2194024 1.3231093 1.3231093 1.4373606 1.4373606 1.4723704 1.4723704 1.4967488 1.4967488 1.6542109 1.6542109 1.6632477 1.6632477 1.7834963 1.7834963 1.8112607 1.8112607 1.8610978 1.8610978 1.9062531 1.9062531 1.9124425 1.9124425 1.9445685 1.9445685 1.9875316 1.9875316 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21171 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116786 -6.5116786 -6.5045864 -6.5045864 -6.5045219 -6.5045219 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161246 -1.5161246 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036379 -1.5036379 -1.5024640 -1.5024640 -1.5018549 -1.5018549 -1.5013085 -1.5013085 -1.4991901 -1.4991901 -1.4968260 -1.4968260 -0.2379588 -0.2379588 -0.1098134 -0.1098134 0.2240064 0.2240064 0.4217341 0.4217341 0.4957590 0.4957590 0.4995704 0.4995704 0.5116140 0.5116140 0.5148104 0.5148104 0.5502662 0.5502662 0.7406989 0.7406989 0.8589961 0.8589961 0.8751399 0.8751399 0.9770073 0.9770073 1.0071025 1.0071025 1.1595577 1.1595577 1.2200051 1.2200051 1.3230955 1.3230955 1.4376826 1.4376826 1.4717069 1.4717069 1.4971314 1.4971314 1.6541901 1.6541901 1.6632449 1.6632449 1.7834737 1.7834737 1.8107769 1.8107769 1.8610815 1.8610815 1.9062211 1.9062211 1.9120276 1.9120276 1.9445507 1.9445507 1.9871593 1.9871593 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.21284 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116786 -6.5116786 -6.5045863 -6.5045863 -6.5045220 -6.5045220 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161243 -1.5161243 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036365 -1.5036365 -1.5024660 -1.5024660 -1.5018538 -1.5018538 -1.5013094 -1.5013094 -1.4991886 -1.4991886 -1.4968266 -1.4968266 -0.2378639 -0.2378639 -0.1100465 -0.1100465 0.2244043 0.2244043 0.4217055 0.4217055 0.4957279 0.4957279 0.4994897 0.4994897 0.5116470 0.5116470 0.5147696 0.5147696 0.5501925 0.5501925 0.7403508 0.7403508 0.8588476 0.8588476 0.8752439 0.8752439 0.9768199 0.9768199 1.0073791 1.0073791 1.1596100 1.1596100 1.2206057 1.2206057 1.3230841 1.3230841 1.4380057 1.4380057 1.4710427 1.4710427 1.4975189 1.4975189 1.6541693 1.6541693 1.6632420 1.6632420 1.7834368 1.7834368 1.8102924 1.8102924 1.8610672 1.8610672 1.9061907 1.9061907 1.9116142 1.9116142 1.9445322 1.9445322 1.9867952 1.9867952 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.21396 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119997 -6.5119997 -6.5116786 -6.5116786 -6.5045863 -6.5045863 -6.5045220 -6.5045220 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161241 -1.5161241 -1.5102174 -1.5102174 -1.5084137 -1.5084137 -1.5054123 -1.5054123 -1.5036351 -1.5036351 -1.5024679 -1.5024679 -1.5018527 -1.5018527 -1.5013103 -1.5013103 -1.4991870 -1.4991870 -1.4968271 -1.4968271 -0.2377685 -0.2377685 -0.1102799 -0.1102799 0.2248034 0.2248034 0.4216763 0.4216763 0.4956969 0.4956969 0.4994070 0.4994070 0.5116800 0.5116800 0.5147302 0.5147302 0.5501190 0.5501190 0.7400027 0.7400027 0.8586979 0.8586979 0.8753485 0.8753485 0.9766320 0.9766320 1.0076595 1.0076595 1.1596608 1.1596608 1.2212040 1.2212040 1.3230751 1.3230751 1.4383299 1.4383299 1.4703784 1.4703784 1.4979108 1.4979108 1.6541485 1.6541485 1.6632388 1.6632388 1.7833858 1.7833858 1.8098073 1.8098073 1.8610547 1.8610547 1.9061619 1.9061619 1.9112021 1.9112021 1.9445129 1.9445129 1.9864395 1.9864395 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.21509 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116785 -6.5116785 -6.5045862 -6.5045862 -6.5045221 -6.5045221 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161238 -1.5161238 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036336 -1.5036336 -1.5024699 -1.5024699 -1.5018516 -1.5018516 -1.5013112 -1.5013112 -1.4991855 -1.4991855 -1.4968277 -1.4968277 -0.2376727 -0.2376727 -0.1105138 -0.1105138 0.2252036 0.2252036 0.4216466 0.4216466 0.4956660 0.4956660 0.4993221 0.4993221 0.5117128 0.5117128 0.5146923 0.5146923 0.5500456 0.5500456 0.7396549 0.7396549 0.8585469 0.8585469 0.8754536 0.8754536 0.9764435 0.9764435 1.0079436 1.0079436 1.1597102 1.1597102 1.2217999 1.2217999 1.3230687 1.3230687 1.4386551 1.4386551 1.4697143 1.4697143 1.4983067 1.4983067 1.6541276 1.6541276 1.6632354 1.6632354 1.7833209 1.7833209 1.8093216 1.8093216 1.8610437 1.8610437 1.9061347 1.9061347 1.9107915 1.9107915 1.9444928 1.9444928 1.9860923 1.9860923 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21622 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116785 -6.5116785 -6.5045862 -6.5045862 -6.5045221 -6.5045221 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161235 -1.5161235 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036322 -1.5036322 -1.5024719 -1.5024719 -1.5018504 -1.5018504 -1.5013122 -1.5013122 -1.4991840 -1.4991840 -1.4968283 -1.4968283 -0.2375765 -0.2375765 -0.1107481 -0.1107481 0.2256050 0.2256050 0.4216163 0.4216163 0.4956351 0.4956351 0.4992351 0.4992351 0.5117457 0.5117457 0.5146558 0.5146558 0.5499724 0.5499724 0.7393072 0.7393072 0.8583948 0.8583948 0.8755591 0.8755591 0.9762544 0.9762544 1.0082313 1.0082313 1.1597580 1.1597580 1.2223931 1.2223931 1.3230647 1.3230647 1.4389813 1.4389813 1.4690509 1.4690509 1.4987064 1.4987064 1.6541067 1.6541067 1.6632318 1.6632318 1.7832421 1.7832421 1.8088353 1.8088353 1.8610337 1.8610337 1.9061092 1.9061092 1.9103822 1.9103822 1.9444719 1.9444719 1.9857541 1.9857541 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.21734 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116785 -6.5116785 -6.5045861 -6.5045861 -6.5045221 -6.5045221 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161233 -1.5161233 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036307 -1.5036307 -1.5024738 -1.5024738 -1.5018493 -1.5018493 -1.5013131 -1.5013131 -1.4991824 -1.4991824 -1.4968289 -1.4968289 -0.2374799 -0.2374799 -0.1109827 -0.1109827 0.2260075 0.2260075 0.4215856 0.4215856 0.4956043 0.4956043 0.4991460 0.4991460 0.5117784 0.5117784 0.5146208 0.5146208 0.5498993 0.5498993 0.7389596 0.7389596 0.8582415 0.8582415 0.8756652 0.8756652 0.9760648 0.9760648 1.0085227 1.0085227 1.1598045 1.1598045 1.2229837 1.2229837 1.3230633 1.3230633 1.4393087 1.4393087 1.4683884 1.4683884 1.4991095 1.4991095 1.6540857 1.6540857 1.6632281 1.6632281 1.7831496 1.7831496 1.8083484 1.8083484 1.8610244 1.8610244 1.9060854 1.9060854 1.9099744 1.9099744 1.9444502 1.9444502 1.9854249 1.9854249 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.21847 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116784 -6.5116784 -6.5045860 -6.5045860 -6.5045222 -6.5045222 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161230 -1.5161230 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036293 -1.5036293 -1.5024758 -1.5024758 -1.5018482 -1.5018482 -1.5013140 -1.5013140 -1.4991809 -1.4991809 -1.4968294 -1.4968294 -0.2373829 -0.2373829 -0.1112178 -0.1112178 0.2264111 0.2264111 0.4215542 0.4215542 0.4955736 0.4955736 0.4990548 0.4990548 0.5118110 0.5118110 0.5145872 0.5145872 0.5498264 0.5498264 0.7386122 0.7386122 0.8580870 0.8580870 0.8757718 0.8757718 0.9758746 0.9758746 1.0088176 1.0088176 1.1598495 1.1598495 1.2235714 1.2235714 1.3230646 1.3230646 1.4396370 1.4396370 1.4677271 1.4677271 1.4995158 1.4995158 1.6540647 1.6540647 1.6632241 1.6632241 1.7830435 1.7830435 1.8078610 1.8078610 1.8610154 1.8610154 1.9060635 1.9060635 1.9095679 1.9095679 1.9444276 1.9444276 1.9851049 1.9851049 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.21959 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116784 -6.5116784 -6.5045860 -6.5045860 -6.5045222 -6.5045222 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161228 -1.5161228 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036278 -1.5036278 -1.5024778 -1.5024778 -1.5018471 -1.5018471 -1.5013149 -1.5013149 -1.4991793 -1.4991793 -1.4968300 -1.4968300 -0.2372854 -0.2372854 -0.1114532 -0.1114532 0.2268159 0.2268159 0.4215223 0.4215223 0.4955430 0.4955430 0.4989614 0.4989614 0.5118436 0.5118436 0.5145551 0.5145551 0.5497536 0.5497536 0.7382651 0.7382651 0.8579315 0.8579315 0.8758789 0.8758789 0.9756838 0.9756838 1.0091161 1.0091161 1.1598933 1.1598933 1.2241561 1.2241561 1.3230684 1.3230684 1.4399664 1.4399664 1.4670673 1.4670673 1.4999251 1.4999251 1.6540436 1.6540436 1.6632199 1.6632199 1.7829241 1.7829241 1.8073730 1.8073730 1.8610064 1.8610064 1.9060433 1.9060433 1.9091630 1.9091630 1.9444043 1.9444043 1.9847944 1.9847944 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22072 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140646 -6.5140646 -6.5119998 -6.5119998 -6.5116784 -6.5116784 -6.5045859 -6.5045859 -6.5045223 -6.5045223 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161225 -1.5161225 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036263 -1.5036263 -1.5024798 -1.5024798 -1.5018460 -1.5018460 -1.5013159 -1.5013159 -1.4991778 -1.4991778 -1.4968306 -1.4968306 -0.2371876 -0.2371876 -0.1116890 -0.1116890 0.2272218 0.2272218 0.4214899 0.4214899 0.4955125 0.4955125 0.4988659 0.4988659 0.5118761 0.5118761 0.5145244 0.5145244 0.5496811 0.5496811 0.7379181 0.7379181 0.8577749 0.8577749 0.8759866 0.8759866 0.9754925 0.9754925 1.0094181 1.0094181 1.1599358 1.1599358 1.2247377 1.2247377 1.3230749 1.3230749 1.4402968 1.4402968 1.4664092 1.4664092 1.5003372 1.5003372 1.6540225 1.6540225 1.6632155 1.6632155 1.7827915 1.7827915 1.8068845 1.8068845 1.8609968 1.8609968 1.9060251 1.9060251 1.9087595 1.9087595 1.9443802 1.9443802 1.9844936 1.9844936 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22185 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119998 -6.5119998 -6.5116783 -6.5116783 -6.5045858 -6.5045858 -6.5045223 -6.5045223 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161222 -1.5161222 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036249 -1.5036249 -1.5024817 -1.5024817 -1.5018448 -1.5018448 -1.5013168 -1.5013168 -1.4991762 -1.4991762 -1.4968311 -1.4968311 -0.2370893 -0.2370893 -0.1119251 -0.1119251 0.2276287 0.2276287 0.4214569 0.4214569 0.4954820 0.4954820 0.4987683 0.4987683 0.5119086 0.5119086 0.5144953 0.5144953 0.5496087 0.5496087 0.7375713 0.7375713 0.8576173 0.8576173 0.8760947 0.8760947 0.9753006 0.9753006 1.0097235 1.0097235 1.1599770 1.1599770 1.2253161 1.2253161 1.3230842 1.3230842 1.4406282 1.4406282 1.4657531 1.4657531 1.5007520 1.5007520 1.6540013 1.6540013 1.6632109 1.6632109 1.7826458 1.7826458 1.8063955 1.8063955 1.8609865 1.8609865 1.9060088 1.9060088 1.9083575 1.9083575 1.9443553 1.9443553 1.9842026 1.9842026 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22297 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116783 -6.5116783 -6.5045858 -6.5045858 -6.5045224 -6.5045224 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161219 -1.5161219 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036234 -1.5036234 -1.5024837 -1.5024837 -1.5018437 -1.5018437 -1.5013177 -1.5013177 -1.4991746 -1.4991746 -1.4968317 -1.4968317 -0.2369907 -0.2369907 -0.1121615 -0.1121615 0.2280367 0.2280367 0.4214233 0.4214233 0.4954516 0.4954516 0.4986685 0.4986685 0.5119409 0.5119409 0.5144676 0.5144676 0.5495364 0.5495364 0.7372248 0.7372248 0.8574587 0.8574587 0.8762033 0.8762033 0.9751082 0.9751082 1.0100323 1.0100323 1.1600170 1.1600170 1.2258912 1.2258912 1.3230961 1.3230961 1.4409606 1.4409606 1.4650991 1.4650991 1.5011692 1.5011692 1.6539801 1.6539801 1.6632060 1.6632060 1.7824874 1.7824874 1.8059060 1.8059060 1.8609748 1.8609748 1.9059946 1.9059946 1.9079569 1.9079569 1.9443297 1.9443297 1.9839216 1.9839216 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22410 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116783 -6.5116783 -6.5045857 -6.5045857 -6.5045224 -6.5045224 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161217 -1.5161217 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036219 -1.5036219 -1.5024857 -1.5024857 -1.5018425 -1.5018425 -1.5013187 -1.5013187 -1.4991731 -1.4991731 -1.4968323 -1.4968323 -0.2368916 -0.2368916 -0.1123983 -0.1123983 0.2284458 0.2284458 0.4213891 0.4213891 0.4954213 0.4954213 0.4985667 0.4985667 0.5119732 0.5119732 0.5144415 0.5144415 0.5494643 0.5494643 0.7368785 0.7368785 0.8572992 0.8572992 0.8763124 0.8763124 0.9749153 0.9749153 1.0103446 1.0103446 1.1600558 1.1600558 1.2264627 1.2264627 1.3231109 1.3231109 1.4412939 1.4412939 1.4644474 1.4644474 1.5015888 1.5015888 1.6539589 1.6539589 1.6632010 1.6632010 1.7823163 1.7823163 1.8054160 1.8054160 1.8609614 1.8609614 1.9059823 1.9059823 1.9075579 1.9075579 1.9443033 1.9443033 1.9836509 1.9836509 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22523 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116782 -6.5116782 -6.5045856 -6.5045856 -6.5045225 -6.5045225 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161214 -1.5161214 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036204 -1.5036204 -1.5024877 -1.5024877 -1.5018414 -1.5018414 -1.5013196 -1.5013196 -1.4991715 -1.4991715 -1.4968329 -1.4968329 -0.2367921 -0.2367921 -0.1126354 -0.1126354 0.2288560 0.2288560 0.4213543 0.4213543 0.4953911 0.4953911 0.4984627 0.4984627 0.5120054 0.5120054 0.5144168 0.5144168 0.5493925 0.5493925 0.7365324 0.7365324 0.8571387 0.8571387 0.8764221 0.8764221 0.9747218 0.9747218 1.0106602 1.0106602 1.1600934 1.1600934 1.2270307 1.2270307 1.3231284 1.3231284 1.4416283 1.4416283 1.4637981 1.4637981 1.5020107 1.5020107 1.6539376 1.6539376 1.6631957 1.6631957 1.7821327 1.7821327 1.8049256 1.8049256 1.8609460 1.8609460 1.9059722 1.9059722 1.9071604 1.9071604 1.9442762 1.9442762 1.9833905 1.9833905 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22635 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116782 -6.5116782 -6.5045856 -6.5045856 -6.5045225 -6.5045225 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161211 -1.5161211 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036189 -1.5036189 -1.5024897 -1.5024897 -1.5018402 -1.5018402 -1.5013206 -1.5013206 -1.4991699 -1.4991699 -1.4968334 -1.4968334 -0.2366923 -0.2366923 -0.1128729 -0.1128729 0.2292672 0.2292672 0.4213189 0.4213189 0.4953610 0.4953610 0.4983565 0.4983565 0.5120375 0.5120375 0.5143937 0.5143937 0.5493207 0.5493207 0.7361867 0.7361867 0.8569773 0.8569773 0.8765322 0.8765322 0.9745278 0.9745278 1.0109791 1.0109791 1.1601299 1.1601299 1.2275949 1.2275949 1.3231488 1.3231488 1.4419636 1.4419636 1.4631515 1.4631515 1.5024346 1.5024346 1.6539163 1.6539163 1.6631902 1.6631902 1.7819369 1.7819369 1.8044348 1.8044348 1.8609280 1.8609280 1.9059641 1.9059641 1.9067644 1.9067644 1.9442485 1.9442485 1.9831407 1.9831407 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22748 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116782 -6.5116782 -6.5045855 -6.5045855 -6.5045226 -6.5045226 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161209 -1.5161209 -1.5102174 -1.5102174 -1.5084138 -1.5084138 -1.5054123 -1.5054123 -1.5036174 -1.5036174 -1.5024918 -1.5024918 -1.5018391 -1.5018391 -1.5013215 -1.5013215 -1.4991684 -1.4991684 -1.4968340 -1.4968340 -0.2365920 -0.2365920 -0.1131106 -0.1131106 0.2296795 0.2296795 0.4212829 0.4212829 0.4953309 0.4953309 0.4982483 0.4982483 0.5120695 0.5120695 0.5143720 0.5143720 0.5492492 0.5492492 0.7358411 0.7358411 0.8568150 0.8568150 0.8766428 0.8766428 0.9743333 0.9743333 1.0113012 1.0113012 1.1601654 1.1601654 1.2281553 1.2281553 1.3231721 1.3231721 1.4422998 1.4422998 1.4625076 1.4625076 1.5028607 1.5028607 1.6538950 1.6538950 1.6631844 1.6631844 1.7817290 1.7817290 1.8039435 1.8039435 1.8609071 1.8609071 1.9059583 1.9059583 1.9063699 1.9063699 1.9442202 1.9442202 1.9829015 1.9829015 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.22860 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116781 -6.5116781 -6.5045854 -6.5045854 -6.5045226 -6.5045226 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161206 -1.5161206 -1.5102174 -1.5102174 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036158 -1.5036158 -1.5024938 -1.5024938 -1.5018379 -1.5018379 -1.5013224 -1.5013224 -1.4991668 -1.4991668 -1.4968346 -1.4968346 -0.2364914 -0.2364914 -0.1133486 -0.1133486 0.2300927 0.2300927 0.4212463 0.4212463 0.4953010 0.4953010 0.4981380 0.4981380 0.5121014 0.5121014 0.5143518 0.5143518 0.5491778 0.5491778 0.7354959 0.7354959 0.8566519 0.8566519 0.8767540 0.8767540 0.9741382 0.9741382 1.0116266 1.0116266 1.1601998 1.1601998 1.2287117 1.2287117 1.3231983 1.3231983 1.4426370 1.4426370 1.4618667 1.4618667 1.5032887 1.5032887 1.6538736 1.6538736 1.6631784 1.6631784 1.7815094 1.7815094 1.8034518 1.8034518 1.8608828 1.8608828 1.9059547 1.9059547 1.9059770 1.9059770 1.9441914 1.9441914 1.9826732 1.9826732 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.22973 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116781 -6.5116781 -6.5045854 -6.5045854 -6.5045226 -6.5045226 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161203 -1.5161203 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036143 -1.5036143 -1.5024958 -1.5024958 -1.5018367 -1.5018367 -1.5013234 -1.5013234 -1.4991652 -1.4991652 -1.4968351 -1.4968351 -0.2363903 -0.2363903 -0.1135870 -0.1135870 0.2305070 0.2305070 0.4212091 0.4212091 0.4952711 0.4952711 0.4980257 0.4980257 0.5121333 0.5121333 0.5143332 0.5143332 0.5491067 0.5491067 0.7351509 0.7351509 0.8564880 0.8564880 0.8768656 0.8768656 0.9739427 0.9739427 1.0119552 1.0119552 1.1602331 1.1602331 1.2292639 1.2292639 1.3232274 1.3232274 1.4429752 1.4429752 1.4612288 1.4612288 1.5037185 1.5037185 1.6538522 1.6538522 1.6631722 1.6631722 1.7812781 1.7812781 1.8029597 1.8029597 1.8608548 1.8608548 1.9055856 1.9055856 1.9059533 1.9059533 1.9441621 1.9441621 1.9824558 1.9824558 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23086 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5119999 -6.5119999 -6.5116781 -6.5116781 -6.5045853 -6.5045853 -6.5045227 -6.5045227 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161200 -1.5161200 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036128 -1.5036128 -1.5024978 -1.5024978 -1.5018356 -1.5018356 -1.5013243 -1.5013243 -1.4991637 -1.4991637 -1.4968357 -1.4968357 -0.2362889 -0.2362889 -0.1138256 -0.1138256 0.2309223 0.2309223 0.4211712 0.4211712 0.4952413 0.4952413 0.4979112 0.4979112 0.5121651 0.5121651 0.5143160 0.5143160 0.5490357 0.5490357 0.7348063 0.7348063 0.8563233 0.8563233 0.8769778 0.8769778 0.9737466 0.9737466 1.0122870 1.0122870 1.1602655 1.1602655 1.2298120 1.2298120 1.3232594 1.3232594 1.4433142 1.4433142 1.4605940 1.4605940 1.5041502 1.5041502 1.6538307 1.6538307 1.6631657 1.6631657 1.7810354 1.7810354 1.8024673 1.8024673 1.8608225 1.8608225 1.9051958 1.9051958 1.9059543 1.9059543 1.9441323 1.9441323 1.9822495 1.9822495 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23198 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116780 -6.5116780 -6.5045852 -6.5045852 -6.5045227 -6.5045227 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161197 -1.5161197 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036112 -1.5036112 -1.5024998 -1.5024998 -1.5018344 -1.5018344 -1.5013253 -1.5013253 -1.4991621 -1.4991621 -1.4968362 -1.4968362 -0.2361870 -0.2361870 -0.1140644 -0.1140644 0.2313386 0.2313386 0.4211327 0.4211327 0.4952116 0.4952116 0.4977947 0.4977947 0.5121967 0.5121967 0.5143003 0.5143003 0.5489648 0.5489648 0.7344619 0.7344619 0.8561579 0.8561579 0.8770904 0.8770904 0.9735501 0.9735501 1.0126218 1.0126218 1.1602969 1.1602969 1.2303558 1.2303558 1.3232944 1.3232944 1.4436542 1.4436542 1.4599626 1.4599626 1.5045836 1.5045836 1.6538092 1.6538092 1.6631590 1.6631590 1.7807815 1.7807815 1.8019745 1.8019745 1.8607857 1.8607857 1.9048076 1.9048076 1.9059575 1.9059575 1.9441023 1.9441023 1.9820544 1.9820544 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.23311 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116780 -6.5116780 -6.5045851 -6.5045851 -6.5045228 -6.5045228 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565223 -3.2565223 -1.5161194 -1.5161194 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036097 -1.5036097 -1.5025019 -1.5025019 -1.5018332 -1.5018332 -1.5013263 -1.5013263 -1.4991605 -1.4991605 -1.4968368 -1.4968368 -0.2360848 -0.2360848 -0.1143036 -0.1143036 0.2317559 0.2317559 0.4210935 0.4210935 0.4951820 0.4951820 0.4976762 0.4976762 0.5122283 0.5122283 0.5142861 0.5142861 0.5488942 0.5488942 0.7341179 0.7341179 0.8559918 0.8559918 0.8772035 0.8772035 0.9733530 0.9733530 1.0129598 1.0129598 1.1603273 1.1603273 1.2308950 1.2308950 1.3233325 1.3233325 1.4439950 1.4439950 1.4593345 1.4593345 1.5050188 1.5050188 1.6537876 1.6537876 1.6631520 1.6631520 1.7805166 1.7805166 1.8014814 1.8014814 1.8607438 1.8607438 1.9044209 1.9044209 1.9059632 1.9059632 1.9440720 1.9440720 1.9818705 1.9818705 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.23423 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116780 -6.5116780 -6.5045851 -6.5045851 -6.5045228 -6.5045228 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161191 -1.5161191 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054122 -1.5054122 -1.5036081 -1.5036081 -1.5025039 -1.5025039 -1.5018320 -1.5018320 -1.5013272 -1.5013272 -1.4991589 -1.4991589 -1.4968374 -1.4968374 -0.2359822 -0.2359822 -0.1145430 -0.1145430 0.2321742 0.2321742 0.4210537 0.4210537 0.4951525 0.4951525 0.4975556 0.4975556 0.5122599 0.5122599 0.5142733 0.5142733 0.5488238 0.5488238 0.7337742 0.7337742 0.8558249 0.8558249 0.8773172 0.8773172 0.9731555 0.9731555 1.0133007 1.0133007 1.1603568 1.1603568 1.2314297 1.2314297 1.3233736 1.3233736 1.4443368 1.4443368 1.4587099 1.4587099 1.5054555 1.5054555 1.6537661 1.6537661 1.6631448 1.6631448 1.7802409 1.7802409 1.8009880 1.8009880 1.8606965 1.8606965 1.9040358 1.9040358 1.9059712 1.9059712 1.9440415 1.9440415 1.9816981 1.9816981 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.23536 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116780 -6.5116780 -6.5045850 -6.5045850 -6.5045229 -6.5045229 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161189 -1.5161189 -1.5102173 -1.5102173 -1.5084139 -1.5084139 -1.5054121 -1.5054121 -1.5036065 -1.5036065 -1.5025060 -1.5025060 -1.5018308 -1.5018308 -1.5013282 -1.5013282 -1.4991573 -1.4991573 -1.4968379 -1.4968379 -0.2358792 -0.2358792 -0.1147826 -0.1147826 0.2325934 0.2325934 0.4210133 0.4210133 0.4951230 0.4951230 0.4974331 0.4974331 0.5122913 0.5122913 0.5142621 0.5142621 0.5487535 0.5487535 0.7334309 0.7334309 0.8556575 0.8556575 0.8774313 0.8774313 0.9729575 0.9729575 1.0136447 1.0136447 1.1603854 1.1603854 1.2319597 1.2319597 1.3234177 1.3234177 1.4446794 1.4446794 1.4580890 1.4580890 1.5058938 1.5058938 1.6537445 1.6537445 1.6631373 1.6631373 1.7799548 1.7799548 1.8004943 1.8004943 1.8606434 1.8606434 1.9036524 1.9036524 1.9059816 1.9059816 1.9440110 1.9440110 1.9815371 1.9815371 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23649 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116779 -6.5116779 -6.5045849 -6.5045849 -6.5045229 -6.5045229 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161186 -1.5161186 -1.5102172 -1.5102172 -1.5084139 -1.5084139 -1.5054121 -1.5054121 -1.5036050 -1.5036050 -1.5025080 -1.5025080 -1.5018296 -1.5018296 -1.5013291 -1.5013291 -1.4991558 -1.4991558 -1.4968385 -1.4968385 -0.2357759 -0.2357759 -0.1150225 -0.1150225 0.2330135 0.2330135 0.4209721 0.4209721 0.4950937 0.4950937 0.4973086 0.4973086 0.5123226 0.5123226 0.5142522 0.5142522 0.5486834 0.5486834 0.7330879 0.7330879 0.8554893 0.8554893 0.8775459 0.8775459 0.9727590 0.9727590 1.0139917 1.0139917 1.1604132 1.1604132 1.2324850 1.2324850 1.3234649 1.3234649 1.4450229 1.4450229 1.4574718 1.4574718 1.5063337 1.5063337 1.6537228 1.6537228 1.6631295 1.6631295 1.7796582 1.7796582 1.8000003 1.8000003 1.8605842 1.8605842 1.9032705 1.9032705 1.9059945 1.9059945 1.9439805 1.9439805 1.9813876 1.9813876 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23761 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116779 -6.5116779 -6.5045849 -6.5045849 -6.5045230 -6.5045230 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161183 -1.5161183 -1.5102172 -1.5102172 -1.5084139 -1.5084139 -1.5054121 -1.5054121 -1.5036034 -1.5036034 -1.5025100 -1.5025100 -1.5018284 -1.5018284 -1.5013301 -1.5013301 -1.4991542 -1.4991542 -1.4968390 -1.4968390 -0.2356721 -0.2356721 -0.1152626 -0.1152626 0.2334346 0.2334346 0.4209303 0.4209303 0.4950644 0.4950644 0.4971821 0.4971821 0.5123539 0.5123539 0.5142439 0.5142439 0.5486135 0.5486135 0.7327452 0.7327452 0.8553206 0.8553206 0.8776611 0.8776611 0.9725600 0.9725600 1.0143416 1.0143416 1.1604401 1.1604401 1.2330053 1.2330053 1.3235152 1.3235152 1.4453673 1.4453673 1.4568584 1.4568584 1.5067751 1.5067751 1.6537011 1.6537011 1.6631215 1.6631215 1.7793516 1.7793516 1.7995060 1.7995060 1.8605183 1.8605183 1.9028902 1.9028902 1.9060098 1.9060098 1.9439501 1.9439501 1.9812498 1.9812498 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) : 0.1 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 15 718 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.23874 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116779 -6.5116779 -6.5045848 -6.5045848 -6.5045230 -6.5045230 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161180 -1.5161180 -1.5102172 -1.5102172 -1.5084139 -1.5084139 -1.5054121 -1.5054121 -1.5036018 -1.5036018 -1.5025121 -1.5025121 -1.5018272 -1.5018272 -1.5013311 -1.5013311 -1.4991526 -1.4991526 -1.4968396 -1.4968396 -0.2355680 -0.2355680 -0.1155030 -0.1155030 0.2338567 0.2338567 0.4208878 0.4208878 0.4950352 0.4950352 0.4970537 0.4970537 0.5123851 0.5123851 0.5142369 0.5142369 0.5485438 0.5485438 0.7324030 0.7324030 0.8551514 0.8551514 0.8777767 0.8777767 0.9723605 0.9723605 1.0146943 1.0146943 1.1604661 1.1604661 1.2335205 1.2335205 1.3235686 1.3235686 1.4457125 1.4457125 1.4562490 1.4562490 1.5072179 1.5072179 1.6536794 1.6536794 1.6631132 1.6631132 1.7790351 1.7790351 1.7990115 1.7990115 1.8604456 1.8604456 1.9025116 1.9025116 1.9060276 1.9060276 1.9439200 1.9439200 1.9811235 1.9811235 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.23986 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140645 -6.5140645 -6.5120000 -6.5120000 -6.5116778 -6.5116778 -6.5045847 -6.5045847 -6.5045231 -6.5045231 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161177 -1.5161177 -1.5102172 -1.5102172 -1.5084139 -1.5084139 -1.5054120 -1.5054120 -1.5036002 -1.5036002 -1.5025142 -1.5025142 -1.5018260 -1.5018260 -1.5013320 -1.5013320 -1.4991510 -1.4991510 -1.4968401 -1.4968401 -0.2354635 -0.2354635 -0.1157435 -0.1157435 0.2342796 0.2342796 0.4208446 0.4208446 0.4950062 0.4950062 0.4969233 0.4969233 0.5124161 0.5124161 0.5142314 0.5142314 0.5484743 0.5484743 0.7320612 0.7320612 0.8549816 0.8549816 0.8778928 0.8778928 0.9721606 0.9721606 1.0150500 1.0150500 1.1604914 1.1604914 1.2340307 1.2340307 1.3236251 1.3236251 1.4460585 1.4460585 1.4556436 1.4556436 1.5076622 1.5076622 1.6536577 1.6536577 1.6631046 1.6631046 1.7787088 1.7787088 1.7985168 1.7985168 1.8603655 1.8603655 1.9021346 1.9021346 1.9060478 1.9060478 1.9438903 1.9438903 1.9810089 1.9810089 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 98 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)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.24099 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120000 -6.5120000 -6.5116778 -6.5116778 -6.5045847 -6.5045847 -6.5045231 -6.5045231 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161174 -1.5161174 -1.5102171 -1.5102171 -1.5084139 -1.5084139 -1.5054120 -1.5054120 -1.5035986 -1.5035986 -1.5025162 -1.5025162 -1.5018248 -1.5018248 -1.5013330 -1.5013330 -1.4991494 -1.4991494 -1.4968407 -1.4968407 -0.2353586 -0.2353586 -0.1159843 -0.1159843 0.2347035 0.2347035 0.4208006 0.4208006 0.4949772 0.4949772 0.4967911 0.4967911 0.5124471 0.5124471 0.5142273 0.5142273 0.5484050 0.5484050 0.7317197 0.7317197 0.8548113 0.8548113 0.8780094 0.8780094 0.9719602 0.9719602 1.0154084 1.0154084 1.1605158 1.1605158 1.2345356 1.2345356 1.3236847 1.3236847 1.4464054 1.4464054 1.4550424 1.4550424 1.5081078 1.5081078 1.6536359 1.6536359 1.6630958 1.6630958 1.7783732 1.7783732 1.7980219 1.7980219 1.8602778 1.8602778 1.9017592 1.9017592 1.9060705 1.9060705 1.9438611 1.9438611 1.9809061 1.9809061 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24212 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116778 -6.5116778 -6.5045846 -6.5045846 -6.5045232 -6.5045232 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161171 -1.5161171 -1.5102171 -1.5102171 -1.5084139 -1.5084139 -1.5054120 -1.5054120 -1.5035970 -1.5035970 -1.5025183 -1.5025183 -1.5018236 -1.5018236 -1.5013340 -1.5013340 -1.4991478 -1.4991478 -1.4968412 -1.4968412 -0.2352534 -0.2352534 -0.1162253 -0.1162253 0.2351282 0.2351282 0.4207560 0.4207560 0.4949483 0.4949483 0.4966570 0.4966570 0.5124780 0.5124780 0.5142246 0.5142246 0.5483359 0.5483359 0.7313787 0.7313787 0.8546405 0.8546405 0.8781265 0.8781265 0.9717594 0.9717594 1.0157696 1.0157696 1.1605395 1.1605395 1.2350351 1.2350351 1.3237475 1.3237475 1.4467530 1.4467530 1.4544454 1.4544454 1.5085548 1.5085548 1.6536141 1.6536141 1.6630867 1.6630867 1.7780282 1.7780282 1.7975269 1.7975269 1.8601822 1.8601822 1.9013854 1.9013854 1.9060956 1.9060956 1.9438325 1.9438325 1.9808149 1.9808149 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24324 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116777 -6.5116777 -6.5045845 -6.5045845 -6.5045232 -6.5045232 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161168 -1.5161168 -1.5102171 -1.5102171 -1.5084139 -1.5084139 -1.5054119 -1.5054119 -1.5035953 -1.5035953 -1.5025204 -1.5025204 -1.5018224 -1.5018224 -1.5013349 -1.5013349 -1.4991462 -1.4991462 -1.4968418 -1.4968418 -0.2351478 -0.2351478 -0.1164664 -0.1164664 0.2355539 0.2355539 0.4207107 0.4207107 0.4949195 0.4949195 0.4965211 0.4965211 0.5125088 0.5125088 0.5142233 0.5142233 0.5482669 0.5482669 0.7310380 0.7310380 0.8544692 0.8544692 0.8782440 0.8782440 0.9715581 0.9715581 1.0161336 1.0161336 1.1605624 1.1605624 1.2355292 1.2355292 1.3238134 1.3238134 1.4471015 1.4471015 1.4538527 1.4538527 1.5090031 1.5090031 1.6535922 1.6535922 1.6630772 1.6630772 1.7776742 1.7776742 1.7970316 1.7970316 1.8600783 1.8600783 1.9010133 1.9010133 1.9061231 1.9061231 1.9438047 1.9438047 1.9807354 1.9807354 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24437 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116777 -6.5116777 -6.5045844 -6.5045844 -6.5045233 -6.5045233 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161165 -1.5161165 -1.5102171 -1.5102171 -1.5084139 -1.5084139 -1.5054119 -1.5054119 -1.5035937 -1.5035937 -1.5025224 -1.5025224 -1.5018211 -1.5018211 -1.5013359 -1.5013359 -1.4991446 -1.4991446 -1.4968423 -1.4968423 -0.2350418 -0.2350418 -0.1167077 -0.1167077 0.2359804 0.2359804 0.4206646 0.4206646 0.4948908 0.4948908 0.4963833 0.4963833 0.5125395 0.5125395 0.5142233 0.5142233 0.5481982 0.5481982 0.7306979 0.7306979 0.8542975 0.8542975 0.8783621 0.8783621 0.9713564 0.9713564 1.0165003 1.0165003 1.1605846 1.1605846 1.2360177 1.2360177 1.3238825 1.3238825 1.4474508 1.4474508 1.4532645 1.4532645 1.5094527 1.5094527 1.6535703 1.6535703 1.6630675 1.6630675 1.7773113 1.7773113 1.7965362 1.7965362 1.8599658 1.8599658 1.9006429 1.9006429 1.9061531 1.9061531 1.9437777 1.9437777 1.9806676 1.9806676 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 98 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 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24550 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116776 -6.5116776 -6.5045844 -6.5045844 -6.5045233 -6.5045233 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161162 -1.5161162 -1.5102170 -1.5102170 -1.5084139 -1.5084139 -1.5054118 -1.5054118 -1.5035921 -1.5035921 -1.5025245 -1.5025245 -1.5018199 -1.5018199 -1.5013369 -1.5013369 -1.4991430 -1.4991430 -1.4968429 -1.4968429 -0.2349355 -0.2349355 -0.1169492 -0.1169492 0.2364077 0.2364077 0.4206178 0.4206178 0.4948621 0.4948621 0.4962438 0.4962438 0.5125702 0.5125702 0.5142247 0.5142247 0.5481296 0.5481296 0.7303581 0.7303581 0.8541254 0.8541254 0.8784807 0.8784807 0.9711542 0.9711542 1.0168696 1.0168696 1.1606061 1.1606061 1.2365006 1.2365006 1.3239547 1.3239547 1.4478008 1.4478008 1.4526808 1.4526808 1.5099035 1.5099035 1.6535484 1.6535484 1.6630575 1.6630575 1.7769398 1.7769398 1.7960407 1.7960407 1.8598445 1.8598445 1.9002741 1.9002741 1.9061854 1.9061854 1.9437518 1.9437518 1.9806115 1.9806115 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24662 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116776 -6.5116776 -6.5045843 -6.5045843 -6.5045233 -6.5045233 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161159 -1.5161159 -1.5102170 -1.5102170 -1.5084139 -1.5084139 -1.5054118 -1.5054118 -1.5035904 -1.5035904 -1.5025266 -1.5025266 -1.5018187 -1.5018187 -1.5013379 -1.5013379 -1.4991414 -1.4991414 -1.4968434 -1.4968434 -0.2348288 -0.2348288 -0.1171909 -0.1171909 0.2368359 0.2368359 0.4205702 0.4205702 0.4948336 0.4948336 0.4961025 0.4961025 0.5126007 0.5126007 0.5142274 0.5142274 0.5480613 0.5480613 0.7300188 0.7300188 0.8539530 0.8539530 0.8785997 0.8785997 0.9709516 0.9709516 1.0172416 1.0172416 1.1606269 1.1606269 1.2369777 1.2369777 1.3240301 1.3240301 1.4481516 1.4481516 1.4521017 1.4521017 1.5103556 1.5103556 1.6535264 1.6535264 1.6630472 1.6630472 1.7765599 1.7765599 1.7955451 1.7955451 1.8597140 1.8597140 1.8999070 1.8999070 1.9062201 1.9062201 1.9437271 1.9437271 1.9805670 1.9805670 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.736 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3084.552 Mflops Seclr4(Backtransform (CPU)) : 0.010 1263.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24775 0.00000 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120001 -6.5120001 -6.5116776 -6.5116776 -6.5045842 -6.5045842 -6.5045234 -6.5045234 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772292 -3.2772292 -3.2565222 -3.2565222 -1.5161155 -1.5161155 -1.5102170 -1.5102170 -1.5084139 -1.5084139 -1.5054118 -1.5054118 -1.5035888 -1.5035888 -1.5025287 -1.5025287 -1.5018174 -1.5018174 -1.5013389 -1.5013389 -1.4991398 -1.4991398 -1.4968439 -1.4968439 -0.2347217 -0.2347217 -0.1174327 -0.1174327 0.2372650 0.2372650 0.4205219 0.4205219 0.4948052 0.4948052 0.4959594 0.4959594 0.5126311 0.5126311 0.5142315 0.5142315 0.5479931 0.5479931 0.7296800 0.7296800 0.8537802 0.8537802 0.8787192 0.8787192 0.9707486 0.9707486 1.0176162 1.0176162 1.1606470 1.1606470 1.2374490 1.2374490 1.3241086 1.3241086 1.4485032 1.4485032 1.4515274 1.4515274 1.5108089 1.5108089 1.6535045 1.6535045 1.6630366 1.6630366 1.7761717 1.7761717 1.7950494 1.7950494 1.8595742 1.8595742 1.8995415 1.8995415 1.9062571 1.9062571 1.9437037 1.9437037 1.9805341 1.9805341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 720 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 720 128 allocate hpanel 0.7 MB dimensions 720 128 allocate spanelus 0.7 MB dimensions 720 128 allocate slen 0.7 MB dimensions 720 128 allocate x2 0.7 MB dimensions 720 128 allocate legendre 9.1 MB dimensions 720 13 128 allocate al,bl (row) 0.2 MB dimensions 720 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 720 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 720 4 allocate phsc 0.0 MB dimensions 720 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4147.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6220.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3110.400 Mflops Seclr4(Backtransform (CPU)) : 0.010 1270.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.24887 0.00000 MATRIX SIZE 720 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140644 -6.5140644 -6.5120009 -6.5120009 -6.5116814 -6.5116814 -6.5045875 -6.5045875 -6.5045239 -6.5045239 -5.7619209 -5.7619209 -3.3037038 -3.3037038 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5161622 -1.5161622 -1.5102300 -1.5102300 -1.5084139 -1.5084139 -1.5054117 -1.5054117 -1.5036139 -1.5036139 -1.5025750 -1.5025750 -1.5018162 -1.5018162 -1.5013398 -1.5013398 -1.4991462 -1.4991462 -1.4968741 -1.4968741 -0.2346144 -0.2346144 -0.1176748 -0.1176748 0.2376949 0.2376949 0.4204725 0.4204725 0.4947768 0.4947768 0.4958141 0.4958141 0.5126615 0.5126615 0.5142356 0.5142356 0.5479235 0.5479235 0.7293412 0.7293412 0.8536061 0.8536061 0.8788392 0.8788392 0.9705451 0.9705451 1.0179889 1.0179889 1.1606655 1.1606655 1.2379130 1.2379130 1.3241850 1.3241850 1.4488555 1.4488555 1.4509308 1.4509308 1.5112522 1.5112522 1.6534734 1.6534734 1.6630257 1.6630257 1.7757615 1.7757615 1.7945537 1.7945537 1.8594127 1.8594127 1.8991777 1.8991777 1.9062516 1.9062516 1.9436442 1.9436442 1.9804811 1.9804811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25000 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116818 -6.5116818 -6.5045876 -6.5045876 -6.5045246 -6.5045246 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162013 -1.5162013 -1.5102949 -1.5102949 -1.5084784 -1.5084784 -1.5054393 -1.5054393 -1.5036161 -1.5036161 -1.5025876 -1.5025876 -1.5018387 -1.5018387 -1.5013549 -1.5013549 -1.4991473 -1.4991473 -1.4968789 -1.4968789 -0.2345067 -0.2345067 -0.1179169 -0.1179169 0.2381254 0.2381254 0.4204225 0.4204225 0.4947486 0.4947486 0.4956668 0.4956668 0.5126843 0.5126843 0.5142420 0.5142420 0.5478539 0.5478539 0.7290023 0.7290023 0.8534307 0.8534307 0.8789597 0.8789597 0.9703365 0.9703365 1.0183678 1.0183678 1.1606840 1.1606840 1.2383683 1.2383683 1.3242518 1.3242518 1.4492065 1.4492065 1.4503477 1.4503477 1.5115688 1.5115688 1.6534245 1.6534245 1.6630054 1.6630054 1.7753433 1.7753433 1.7940485 1.7940485 1.8592381 1.8592381 1.8987903 1.8987903 1.9062806 1.9062806 1.9436227 1.9436227 1.9804223 1.9804223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25113 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116818 -6.5116818 -6.5045876 -6.5045876 -6.5045247 -6.5045247 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162013 -1.5162013 -1.5102949 -1.5102949 -1.5084783 -1.5084783 -1.5054393 -1.5054393 -1.5036144 -1.5036144 -1.5025899 -1.5025899 -1.5018374 -1.5018374 -1.5013559 -1.5013559 -1.4991456 -1.4991456 -1.4968795 -1.4968795 -0.2343986 -0.2343986 -0.1181591 -0.1181591 0.2385569 0.2385569 0.4203718 0.4203718 0.4947204 0.4947204 0.4955188 0.4955188 0.5127145 0.5127145 0.5142499 0.5142499 0.5477863 0.5477863 0.7286650 0.7286650 0.8532570 0.8532570 0.8790807 0.8790807 0.9701322 0.9701322 1.0187500 1.0187500 1.1607021 1.1607021 1.2388214 1.2388214 1.3243398 1.3243398 1.4495602 1.4495602 1.4497882 1.4497882 1.5120256 1.5120256 1.6534023 1.6534023 1.6629939 1.6629939 1.7749315 1.7749315 1.7935527 1.7935527 1.8590688 1.8590688 1.8984300 1.8984300 1.9063234 1.9063234 1.9436044 1.9436044 1.9804244 1.9804244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.25225 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116818 -6.5116818 -6.5045875 -6.5045875 -6.5045247 -6.5045247 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162012 -1.5162012 -1.5102950 -1.5102950 -1.5084782 -1.5084782 -1.5054394 -1.5054394 -1.5036128 -1.5036128 -1.5025922 -1.5025922 -1.5018361 -1.5018361 -1.5013568 -1.5013568 -1.4991439 -1.4991439 -1.4968801 -1.4968801 -0.2342901 -0.2342901 -0.1184015 -0.1184015 0.2389892 0.2389892 0.4203204 0.4203204 0.4946924 0.4946924 0.4953691 0.4953691 0.5127445 0.5127445 0.5142591 0.5142591 0.5477189 0.5477189 0.7283281 0.7283281 0.8530830 0.8530830 0.8792021 0.8792021 0.9699275 0.9699275 1.0191346 1.0191346 1.1607196 1.1607196 1.2392683 1.2392683 1.3244308 1.3244308 1.4492338 1.4492338 1.4499147 1.4499147 1.5124835 1.5124835 1.6533800 1.6533800 1.6629820 1.6629820 1.7745123 1.7745123 1.7930570 1.7930570 1.8588892 1.8588892 1.8980713 1.8980713 1.9063684 1.9063684 1.9435879 1.9435879 1.9804378 1.9804378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25338 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116818 -6.5116818 -6.5045874 -6.5045874 -6.5045248 -6.5045248 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162012 -1.5162012 -1.5102950 -1.5102950 -1.5084781 -1.5084781 -1.5054394 -1.5054394 -1.5036111 -1.5036111 -1.5025945 -1.5025945 -1.5018347 -1.5018347 -1.5013578 -1.5013578 -1.4991422 -1.4991422 -1.4968807 -1.4968807 -0.2341813 -0.2341813 -0.1186439 -0.1186439 0.2394222 0.2394222 0.4202681 0.4202681 0.4946644 0.4946644 0.4952178 0.4952178 0.5127745 0.5127745 0.5142696 0.5142696 0.5476517 0.5476517 0.7279918 0.7279918 0.8529089 0.8529089 0.8793241 0.8793241 0.9697224 0.9697224 1.0195217 1.0195217 1.1607366 1.1607366 1.2397089 1.2397089 1.3245250 1.3245250 1.4486847 1.4486847 1.4502698 1.4502698 1.5129425 1.5129425 1.6533577 1.6533577 1.6629699 1.6629699 1.7740857 1.7740857 1.7925612 1.7925612 1.8586992 1.8586992 1.8977144 1.8977144 1.9064153 1.9064153 1.9435735 1.9435735 1.9804624 1.9804624 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25450 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116817 -6.5116817 -6.5045874 -6.5045874 -6.5045248 -6.5045248 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162012 -1.5162012 -1.5102950 -1.5102950 -1.5084780 -1.5084780 -1.5054395 -1.5054395 -1.5036094 -1.5036094 -1.5025968 -1.5025968 -1.5018334 -1.5018334 -1.5013587 -1.5013587 -1.4991405 -1.4991405 -1.4968813 -1.4968813 -0.2340722 -0.2340722 -0.1188865 -0.1188865 0.2398561 0.2398561 0.4202151 0.4202151 0.4946366 0.4946366 0.4950649 0.4950649 0.5128043 0.5128043 0.5142812 0.5142812 0.5475846 0.5475846 0.7276560 0.7276560 0.8527345 0.8527345 0.8794465 0.8794465 0.9695169 0.9695169 1.0199111 1.0199111 1.1607529 1.1607529 1.2401431 1.2401431 1.3246221 1.3246221 1.4481409 1.4481409 1.4506257 1.4506257 1.5134026 1.5134026 1.6533354 1.6533354 1.6629574 1.6629574 1.7736521 1.7736521 1.7920655 1.7920655 1.8584987 1.8584987 1.8973591 1.8973591 1.9064642 1.9064642 1.9435613 1.9435613 1.9804982 1.9804982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25563 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140737 -6.5140737 -6.5120029 -6.5120029 -6.5116817 -6.5116817 -6.5045873 -6.5045873 -6.5045249 -6.5045249 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162011 -1.5162011 -1.5102951 -1.5102951 -1.5084780 -1.5084780 -1.5054395 -1.5054395 -1.5036077 -1.5036077 -1.5025991 -1.5025991 -1.5018321 -1.5018321 -1.5013597 -1.5013597 -1.4991388 -1.4991388 -1.4968819 -1.4968819 -0.2339627 -0.2339627 -0.1191291 -0.1191291 0.2402907 0.2402907 0.4201612 0.4201612 0.4946088 0.4946088 0.4949106 0.4949106 0.5128341 0.5128341 0.5142941 0.5142941 0.5475178 0.5475178 0.7273207 0.7273207 0.8525600 0.8525600 0.8795694 0.8795694 0.9693111 0.9693111 1.0203029 1.0203029 1.1607687 1.1607687 1.2405708 1.2405708 1.3247223 1.3247223 1.4476026 1.4476026 1.4509822 1.4509822 1.5138638 1.5138638 1.6533131 1.6533131 1.6629446 1.6629446 1.7732115 1.7732115 1.7915698 1.7915698 1.8582875 1.8582875 1.8970055 1.8970055 1.9065150 1.9065150 1.9435513 1.9435513 1.9805449 1.9805449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25676 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116817 -6.5116817 -6.5045872 -6.5045872 -6.5045249 -6.5045249 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162011 -1.5162011 -1.5102951 -1.5102951 -1.5084779 -1.5084779 -1.5054396 -1.5054396 -1.5036061 -1.5036061 -1.5026014 -1.5026014 -1.5018308 -1.5018308 -1.5013607 -1.5013607 -1.4991371 -1.4991371 -1.4968825 -1.4968825 -0.2338528 -0.2338528 -0.1193719 -0.1193719 0.2407261 0.2407261 0.4201065 0.4201065 0.4945812 0.4945812 0.4947547 0.4947547 0.5128638 0.5128638 0.5143081 0.5143081 0.5474511 0.5474511 0.7269860 0.7269860 0.8523853 0.8523853 0.8796927 0.8796927 0.9691048 0.9691048 1.0206970 1.0206970 1.1607838 1.1607838 1.2409920 1.2409920 1.3248255 1.3248255 1.4470697 1.4470697 1.4513394 1.4513394 1.5143260 1.5143260 1.6532907 1.6532907 1.6629314 1.6629314 1.7727641 1.7727641 1.7910742 1.7910742 1.8580655 1.8580655 1.8966536 1.8966536 1.9065675 1.9065675 1.9435437 1.9435437 1.9806027 1.9806027 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25788 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116817 -6.5116817 -6.5045871 -6.5045871 -6.5045249 -6.5045249 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162011 -1.5162011 -1.5102951 -1.5102951 -1.5084778 -1.5084778 -1.5054397 -1.5054397 -1.5036044 -1.5036044 -1.5026037 -1.5026037 -1.5018294 -1.5018294 -1.5013616 -1.5013616 -1.4991354 -1.4991354 -1.4968831 -1.4968831 -0.2337427 -0.2337427 -0.1196147 -0.1196147 0.2411622 0.2411622 0.4200509 0.4200509 0.4945536 0.4945536 0.4945974 0.4945974 0.5128933 0.5128933 0.5143234 0.5143234 0.5473846 0.5473846 0.7266518 0.7266518 0.8522105 0.8522105 0.8798166 0.8798166 0.9688981 0.9688981 1.0210934 1.0210934 1.1607985 1.1607985 1.2414065 1.2414065 1.3249316 1.3249316 1.4465426 1.4465426 1.4516972 1.4516972 1.5147893 1.5147893 1.6532682 1.6532682 1.6629179 1.6629179 1.7723101 1.7723101 1.7905787 1.7905787 1.8578327 1.8578327 1.8963034 1.8963034 1.9066217 1.9066217 1.9435387 1.9435387 1.9806712 1.9806712 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.25901 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116816 -6.5116816 -6.5045871 -6.5045871 -6.5045250 -6.5045250 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162010 -1.5162010 -1.5102951 -1.5102951 -1.5084777 -1.5084777 -1.5054397 -1.5054397 -1.5036026 -1.5036026 -1.5026061 -1.5026061 -1.5018281 -1.5018281 -1.5013626 -1.5013626 -1.4991337 -1.4991337 -1.4968837 -1.4968837 -0.2336322 -0.2336322 -0.1198576 -0.1198576 0.2415990 0.2415990 0.4199946 0.4199946 0.4944386 0.4944386 0.4945261 0.4945261 0.5129228 0.5129228 0.5143397 0.5143397 0.5473183 0.5473183 0.7263183 0.7263183 0.8520355 0.8520355 0.8799409 0.8799409 0.9686911 0.9686911 1.0214921 1.0214921 1.1608126 1.1608126 1.2418144 1.2418144 1.3250406 1.3250406 1.4460212 1.4460212 1.4520557 1.4520557 1.5152535 1.5152535 1.6532458 1.6532458 1.6629041 1.6629041 1.7718497 1.7718497 1.7900833 1.7900833 1.8575889 1.8575889 1.8959550 1.8959550 1.9066775 1.9066775 1.9435363 1.9435363 1.9807504 1.9807504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26014 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116816 -6.5116816 -6.5045870 -6.5045870 -6.5045250 -6.5045250 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162010 -1.5162010 -1.5102952 -1.5102952 -1.5084777 -1.5084777 -1.5054397 -1.5054397 -1.5036009 -1.5036009 -1.5026084 -1.5026084 -1.5018267 -1.5018267 -1.5013636 -1.5013636 -1.4991320 -1.4991320 -1.4968843 -1.4968843 -0.2335214 -0.2335214 -0.1201006 -0.1201006 0.2420366 0.2420366 0.4199373 0.4199373 0.4942784 0.4942784 0.4944988 0.4944988 0.5129522 0.5129522 0.5143573 0.5143573 0.5472523 0.5472523 0.7259853 0.7259853 0.8518605 0.8518605 0.8800657 0.8800657 0.9684837 0.9684837 1.0218929 1.0218929 1.1608261 1.1608261 1.2422155 1.2422155 1.3251525 1.3251525 1.4455056 1.4455056 1.4524148 1.4524148 1.5157188 1.5157188 1.6532233 1.6532233 1.6628899 1.6628899 1.7713830 1.7713830 1.7895881 1.7895881 1.8573340 1.8573340 1.8956082 1.8956082 1.9067349 1.9067349 1.9435366 1.9435366 1.9808401 1.9808401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26126 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116816 -6.5116816 -6.5045869 -6.5045869 -6.5045251 -6.5045251 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162010 -1.5162010 -1.5102952 -1.5102952 -1.5084776 -1.5084776 -1.5054398 -1.5054398 -1.5035992 -1.5035992 -1.5026107 -1.5026107 -1.5018254 -1.5018254 -1.5013645 -1.5013645 -1.4991304 -1.4991304 -1.4968849 -1.4968849 -0.2334102 -0.2334102 -0.1203436 -0.1203436 0.2424748 0.2424748 0.4198792 0.4198792 0.4941169 0.4941169 0.4944715 0.4944715 0.5129814 0.5129814 0.5143759 0.5143759 0.5471864 0.5471864 0.7256529 0.7256529 0.8516855 0.8516855 0.8801910 0.8801910 0.9682759 0.9682759 1.0222960 1.0222960 1.1608392 1.1608392 1.2426098 1.2426098 1.3252672 1.3252672 1.4449961 1.4449961 1.4527745 1.4527745 1.5161851 1.5161851 1.6532008 1.6532008 1.6628753 1.6628753 1.7709102 1.7709102 1.7890930 1.7890930 1.8570682 1.8570682 1.8952632 1.8952632 1.9067936 1.9067936 1.9435398 1.9435398 1.9809402 1.9809402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26239 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116816 -6.5116816 -6.5045869 -6.5045869 -6.5045251 -6.5045251 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162009 -1.5162009 -1.5102952 -1.5102952 -1.5084775 -1.5084775 -1.5054398 -1.5054398 -1.5035975 -1.5035975 -1.5026131 -1.5026131 -1.5018240 -1.5018240 -1.5013655 -1.5013655 -1.4991287 -1.4991287 -1.4968855 -1.4968855 -0.2332987 -0.2332987 -0.1205866 -0.1205866 0.2429138 0.2429138 0.4198202 0.4198202 0.4939540 0.4939540 0.4944443 0.4944443 0.5130106 0.5130106 0.5143956 0.5143956 0.5471206 0.5471206 0.7253211 0.7253211 0.8515104 0.8515104 0.8803167 0.8803167 0.9680677 0.9680677 1.0227012 1.0227012 1.1608517 1.1608517 1.2429972 1.2429972 1.3253846 1.3253846 1.4444926 1.4444926 1.4531348 1.4531348 1.5166523 1.5166523 1.6531782 1.6531782 1.6628604 1.6628604 1.7704315 1.7704315 1.7885981 1.7885981 1.8567912 1.8567912 1.8949198 1.8949198 1.9068537 1.9068537 1.9435460 1.9435460 1.9810506 1.9810506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26351 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140901 -6.5140901 -6.5140738 -6.5140738 -6.5120029 -6.5120029 -6.5116815 -6.5116815 -6.5045868 -6.5045868 -6.5045252 -6.5045252 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162009 -1.5162009 -1.5102952 -1.5102952 -1.5084774 -1.5084774 -1.5054399 -1.5054399 -1.5035957 -1.5035957 -1.5026154 -1.5026154 -1.5018227 -1.5018227 -1.5013665 -1.5013665 -1.4991270 -1.4991270 -1.4968860 -1.4968860 -0.2331869 -0.2331869 -0.1208297 -0.1208297 0.2433534 0.2433534 0.4197603 0.4197603 0.4937899 0.4937899 0.4944173 0.4944173 0.5130397 0.5130397 0.5144164 0.5144164 0.5470551 0.5470551 0.7249899 0.7249899 0.8513353 0.8513353 0.8804429 0.8804429 0.9678592 0.9678592 1.0231085 1.0231085 1.1608638 1.1608638 1.2433777 1.2433777 1.3255048 1.3255048 1.4439953 1.4439953 1.4534957 1.4534957 1.5171205 1.5171205 1.6531556 1.6531556 1.6628452 1.6628452 1.7699469 1.7699469 1.7881034 1.7881034 1.8565031 1.8565031 1.8945782 1.8945782 1.9069150 1.9069150 1.9435552 1.9435552 1.9811710 1.9811710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26464 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116815 -6.5116815 -6.5045867 -6.5045867 -6.5045252 -6.5045252 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162008 -1.5162008 -1.5102952 -1.5102952 -1.5084773 -1.5084773 -1.5054399 -1.5054399 -1.5035940 -1.5035940 -1.5026177 -1.5026177 -1.5018213 -1.5018213 -1.5013674 -1.5013674 -1.4991253 -1.4991253 -1.4968866 -1.4968866 -0.2330748 -0.2330748 -0.1210729 -0.1210729 0.2437937 0.2437937 0.4196996 0.4196996 0.4936244 0.4936244 0.4943903 0.4943903 0.5130686 0.5130686 0.5144383 0.5144383 0.5469898 0.5469898 0.7246594 0.7246594 0.8511602 0.8511602 0.8805696 0.8805696 0.9676504 0.9676504 1.0235179 1.0235179 1.1608753 1.1608753 1.2437512 1.2437512 1.3256275 1.3256275 1.4435042 1.4435042 1.4538571 1.4538571 1.5175896 1.5175896 1.6531330 1.6531330 1.6628295 1.6628295 1.7694566 1.7694566 1.7876089 1.7876089 1.8562039 1.8562039 1.8942383 1.8942383 1.9069774 1.9069774 1.9435675 1.9435675 1.9813014 1.9813014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26577 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116815 -6.5116815 -6.5045867 -6.5045867 -6.5045253 -6.5045253 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565223 -3.2565223 -1.5162008 -1.5162008 -1.5102952 -1.5102952 -1.5084773 -1.5084773 -1.5054400 -1.5054400 -1.5035922 -1.5035922 -1.5026201 -1.5026201 -1.5018200 -1.5018200 -1.5013684 -1.5013684 -1.4991236 -1.4991236 -1.4968872 -1.4968872 -0.2329624 -0.2329624 -0.1213160 -0.1213160 0.2442346 0.2442346 0.4196379 0.4196379 0.4934577 0.4934577 0.4943634 0.4943634 0.5130975 0.5130975 0.5144612 0.5144612 0.5469246 0.5469246 0.7243295 0.7243295 0.8509851 0.8509851 0.8806967 0.8806967 0.9674412 0.9674412 1.0239294 1.0239294 1.1608864 1.1608864 1.2441176 1.2441176 1.3257529 1.3257529 1.4430196 1.4430196 1.4542191 1.4542191 1.5180597 1.5180597 1.6531103 1.6531103 1.6628135 1.6628135 1.7689609 1.7689609 1.7871147 1.7871147 1.8558936 1.8558936 1.8939001 1.8939001 1.9070408 1.9070408 1.9435831 1.9435831 1.9814415 1.9814415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26689 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116815 -6.5116815 -6.5045866 -6.5045866 -6.5045253 -6.5045253 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162007 -1.5162007 -1.5102953 -1.5102953 -1.5084772 -1.5084772 -1.5054400 -1.5054400 -1.5035905 -1.5035905 -1.5026224 -1.5026224 -1.5018186 -1.5018186 -1.5013694 -1.5013694 -1.4991219 -1.4991219 -1.4968878 -1.4968878 -0.2328497 -0.2328497 -0.1215592 -0.1215592 0.2446762 0.2446762 0.4195753 0.4195753 0.4932898 0.4932898 0.4943367 0.4943367 0.5131263 0.5131263 0.5144851 0.5144851 0.5468596 0.5468596 0.7240002 0.7240002 0.8508101 0.8508101 0.8808243 0.8808243 0.9672316 0.9672316 1.0243429 1.0243429 1.1608970 1.1608970 1.2444769 1.2444769 1.3258807 1.3258807 1.4425416 1.4425416 1.4545817 1.4545817 1.5185306 1.5185306 1.6530876 1.6530876 1.6627971 1.6627971 1.7684598 1.7684598 1.7866207 1.7866207 1.8555723 1.8555723 1.8935636 1.8935636 1.9071051 1.9071051 1.9436019 1.9436019 1.9815913 1.9815913 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.26802 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116814 -6.5116814 -6.5045865 -6.5045865 -6.5045253 -6.5045253 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162007 -1.5162007 -1.5102953 -1.5102953 -1.5084771 -1.5084771 -1.5054400 -1.5054400 -1.5035887 -1.5035887 -1.5026248 -1.5026248 -1.5018172 -1.5018172 -1.5013704 -1.5013704 -1.4991202 -1.4991202 -1.4968883 -1.4968883 -0.2327366 -0.2327366 -0.1218023 -0.1218023 0.2451184 0.2451184 0.4195118 0.4195118 0.4931208 0.4931208 0.4943100 0.4943100 0.5131549 0.5131549 0.5145101 0.5145101 0.5467949 0.5467949 0.7236716 0.7236716 0.8506352 0.8506352 0.8809524 0.8809524 0.9670217 0.9670217 1.0247583 1.0247583 1.1609072 1.1609072 1.2448291 1.2448291 1.3260109 1.3260109 1.4420701 1.4420701 1.4549448 1.4549448 1.5190025 1.5190025 1.6530649 1.6530649 1.6627803 1.6627803 1.7679534 1.7679534 1.7861271 1.7861271 1.8552399 1.8552399 1.8932289 1.8932289 1.9071701 1.9071701 1.9436241 1.9436241 1.9817504 1.9817504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.26914 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116814 -6.5116814 -6.5045864 -6.5045864 -6.5045254 -6.5045254 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162006 -1.5162006 -1.5102953 -1.5102953 -1.5084770 -1.5084770 -1.5054401 -1.5054401 -1.5035869 -1.5035869 -1.5026272 -1.5026272 -1.5018158 -1.5018158 -1.5013713 -1.5013713 -1.4991185 -1.4991185 -1.4968889 -1.4968889 -0.2326233 -0.2326233 -0.1220455 -0.1220455 0.2455613 0.2455613 0.4194474 0.4194474 0.4929505 0.4929505 0.4942834 0.4942834 0.5131835 0.5131835 0.5145360 0.5145360 0.5467303 0.5467303 0.7233437 0.7233437 0.8504603 0.8504603 0.8810810 0.8810810 0.9668115 0.9668115 1.0251757 1.0251757 1.1609169 1.1609169 1.2451741 1.2451741 1.3261435 1.3261435 1.4416054 1.4416054 1.4553084 1.4553084 1.5194752 1.5194752 1.6530421 1.6530421 1.6627632 1.6627632 1.7674419 1.7674419 1.7856337 1.7856337 1.8548966 1.8548966 1.8928959 1.8928959 1.9072359 1.9072359 1.9436496 1.9436496 1.9819188 1.9819188 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27027 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116814 -6.5116814 -6.5045864 -6.5045864 -6.5045254 -6.5045254 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162006 -1.5162006 -1.5102953 -1.5102953 -1.5084769 -1.5084769 -1.5054401 -1.5054401 -1.5035851 -1.5035851 -1.5026295 -1.5026295 -1.5018145 -1.5018145 -1.5013723 -1.5013723 -1.4991168 -1.4991168 -1.4968895 -1.4968895 -0.2325096 -0.2325096 -0.1222887 -0.1222887 0.2460047 0.2460047 0.4193820 0.4193820 0.4927792 0.4927792 0.4942570 0.4942570 0.5132119 0.5132119 0.5145629 0.5145629 0.5466658 0.5466658 0.7230165 0.7230165 0.8502856 0.8502856 0.8812100 0.8812100 0.9666010 0.9666010 1.0255951 1.0255951 1.1609262 1.1609262 1.2455118 1.2455118 1.3262784 1.3262784 1.4411476 1.4411476 1.4556726 1.4556726 1.5199489 1.5199489 1.6530193 1.6530193 1.6627456 1.6627456 1.7669255 1.7669255 1.7851407 1.7851407 1.8545424 1.8545424 1.8925646 1.8925646 1.9073023 1.9073023 1.9436786 1.9436786 1.9820962 1.9820962 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27140 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116814 -6.5116814 -6.5045863 -6.5045863 -6.5045255 -6.5045255 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162005 -1.5162005 -1.5102953 -1.5102953 -1.5084769 -1.5084769 -1.5054401 -1.5054401 -1.5035833 -1.5035833 -1.5026319 -1.5026319 -1.5018131 -1.5018131 -1.5013733 -1.5013733 -1.4991151 -1.4991151 -1.4968901 -1.4968901 -0.2323956 -0.2323956 -0.1225318 -0.1225318 0.2464488 0.2464488 0.4193156 0.4193156 0.4926068 0.4926068 0.4942306 0.4942306 0.5132403 0.5132403 0.5145908 0.5145908 0.5466016 0.5466016 0.7226899 0.7226899 0.8501110 0.8501110 0.8813394 0.8813394 0.9663901 0.9663901 1.0260163 1.0260163 1.1609350 1.1609350 1.2458424 1.2458424 1.3264154 1.3264154 1.4406967 1.4406967 1.4560372 1.4560372 1.5204233 1.5204233 1.6529964 1.6529964 1.6627277 1.6627277 1.7664042 1.7664042 1.7846480 1.7846480 1.8541773 1.8541773 1.8922350 1.8922350 1.9073691 1.9073691 1.9437110 1.9437110 1.9822824 1.9822824 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27252 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116813 -6.5116813 -6.5045862 -6.5045862 -6.5045255 -6.5045255 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162005 -1.5162005 -1.5102953 -1.5102953 -1.5084768 -1.5084768 -1.5054401 -1.5054401 -1.5035815 -1.5035815 -1.5026342 -1.5026342 -1.5018117 -1.5018117 -1.5013743 -1.5013743 -1.4991134 -1.4991134 -1.4968906 -1.4968906 -0.2322814 -0.2322814 -0.1227749 -0.1227749 0.2468935 0.2468935 0.4192484 0.4192484 0.4924334 0.4924334 0.4942044 0.4942044 0.5132685 0.5132685 0.5146196 0.5146196 0.5465375 0.5465375 0.7223641 0.7223641 0.8499365 0.8499365 0.8814693 0.8814693 0.9661789 0.9661789 1.0264394 1.0264394 1.1609435 1.1609435 1.2461656 1.2461656 1.3265545 1.3265545 1.4402530 1.4402530 1.4564023 1.4564023 1.5208987 1.5208987 1.6529735 1.6529735 1.6627094 1.6627094 1.7658782 1.7658782 1.7841557 1.7841557 1.8538015 1.8538015 1.8919072 1.8919072 1.9074364 1.9074364 1.9437470 1.9437470 1.9824773 1.9824773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.27365 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116813 -6.5116813 -6.5045861 -6.5045861 -6.5045256 -6.5045256 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162004 -1.5162004 -1.5102953 -1.5102953 -1.5084767 -1.5084767 -1.5054402 -1.5054402 -1.5035797 -1.5035797 -1.5026366 -1.5026366 -1.5018103 -1.5018103 -1.5013752 -1.5013752 -1.4991117 -1.4991117 -1.4968912 -1.4968912 -0.2321669 -0.2321669 -0.1230180 -0.1230180 0.2473387 0.2473387 0.4191801 0.4191801 0.4922589 0.4922589 0.4941782 0.4941782 0.5132966 0.5132966 0.5146493 0.5146493 0.5464737 0.5464737 0.7220390 0.7220390 0.8497622 0.8497622 0.8815997 0.8815997 0.9659674 0.9659674 1.0268643 1.0268643 1.1609515 1.1609515 1.2464815 1.2464815 1.3266955 1.3266955 1.4398165 1.4398165 1.4567679 1.4567679 1.5213748 1.5213748 1.6529506 1.6529506 1.6626906 1.6626906 1.7653476 1.7653476 1.7836637 1.7836637 1.8534152 1.8534152 1.8915811 1.8915811 1.9075039 1.9075039 1.9437865 1.9437865 1.9826806 1.9826806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27477 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116813 -6.5116813 -6.5045861 -6.5045861 -6.5045256 -6.5045256 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162004 -1.5162004 -1.5102953 -1.5102953 -1.5084766 -1.5084766 -1.5054402 -1.5054402 -1.5035779 -1.5035779 -1.5026390 -1.5026390 -1.5018089 -1.5018089 -1.5013762 -1.5013762 -1.4991101 -1.4991101 -1.4968918 -1.4968918 -0.2320520 -0.2320520 -0.1232610 -0.1232610 0.2477845 0.2477845 0.4191109 0.4191109 0.4920834 0.4920834 0.4941522 0.4941522 0.5133247 0.5133247 0.5146800 0.5146800 0.5464100 0.5464100 0.7217146 0.7217146 0.8495881 0.8495881 0.8817305 0.8817305 0.9657556 0.9657556 1.0272910 1.0272910 1.1609591 1.1609591 1.2467901 1.2467901 1.3268384 1.3268384 1.4393873 1.4393873 1.4571339 1.4571339 1.5218518 1.5218518 1.6529276 1.6529276 1.6626715 1.6626715 1.7648126 1.7648126 1.7831722 1.7831722 1.8530182 1.8530182 1.8912567 1.8912567 1.9075716 1.9075716 1.9438296 1.9438296 1.9828921 1.9828921 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27590 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116813 -6.5116813 -6.5045860 -6.5045860 -6.5045257 -6.5045257 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162003 -1.5162003 -1.5102953 -1.5102953 -1.5084765 -1.5084765 -1.5054402 -1.5054402 -1.5035761 -1.5035761 -1.5026414 -1.5026414 -1.5018075 -1.5018075 -1.5013772 -1.5013772 -1.4991084 -1.4991084 -1.4968923 -1.4968923 -0.2319369 -0.2319369 -0.1235039 -0.1235039 0.2482308 0.2482308 0.4190406 0.4190406 0.4919070 0.4919070 0.4941263 0.4941263 0.5133526 0.5133526 0.5147115 0.5147115 0.5463464 0.5463464 0.7213909 0.7213909 0.8494142 0.8494142 0.8818618 0.8818618 0.9655435 0.9655435 1.0277195 1.0277195 1.1609663 1.1609663 1.2470913 1.2470913 1.3269831 1.3269831 1.4389655 1.4389655 1.4575004 1.4575004 1.5223296 1.5223296 1.6529046 1.6529046 1.6626519 1.6626519 1.7642732 1.7642732 1.7826812 1.7826812 1.8526109 1.8526109 1.8909341 1.8909341 1.9076395 1.9076395 1.9438762 1.9438762 1.9831116 1.9831116 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27703 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120030 -6.5120030 -6.5116812 -6.5116812 -6.5045859 -6.5045859 -6.5045257 -6.5045257 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772295 -3.2772295 -3.2565222 -3.2565222 -1.5162002 -1.5162002 -1.5102953 -1.5102953 -1.5084765 -1.5084765 -1.5054402 -1.5054402 -1.5035743 -1.5035743 -1.5026437 -1.5026437 -1.5018061 -1.5018061 -1.5013782 -1.5013782 -1.4991067 -1.4991067 -1.4968929 -1.4968929 -0.2318215 -0.2318215 -0.1237468 -0.1237468 0.2486777 0.2486777 0.4189694 0.4189694 0.4917297 0.4917297 0.4941005 0.4941005 0.5133804 0.5133804 0.5147439 0.5147439 0.5462831 0.5462831 0.7210680 0.7210680 0.8492405 0.8492405 0.8819936 0.8819936 0.9653311 0.9653311 1.0281496 1.0281496 1.1609731 1.1609731 1.2473851 1.2473851 1.3271294 1.3271294 1.4385514 1.4385514 1.4578673 1.4578673 1.5228081 1.5228081 1.6528816 1.6528816 1.6626319 1.6626319 1.7637295 1.7637295 1.7821906 1.7821906 1.8521933 1.8521933 1.8906132 1.8906132 1.9077073 1.9077073 1.9439263 1.9439263 1.9833388 1.9833388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3188.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27815 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120058 -6.5120058 -6.5116816 -6.5116816 -6.5045884 -6.5045884 -6.5045270 -6.5045270 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772297 -3.2772297 -3.2565226 -3.2565226 -1.5162011 -1.5162011 -1.5103207 -1.5103207 -1.5084764 -1.5084764 -1.5054402 -1.5054402 -1.5036157 -1.5036157 -1.5026505 -1.5026505 -1.5018047 -1.5018047 -1.5013791 -1.5013791 -1.4991372 -1.4991372 -1.4969179 -1.4969179 -0.2317058 -0.2317058 -0.1239902 -0.1239902 0.2491246 0.2491246 0.4188966 0.4188966 0.4915502 0.4915502 0.4940747 0.4940747 0.5134081 0.5134081 0.5147754 0.5147754 0.5462195 0.5462195 0.7207450 0.7207450 0.8490668 0.8490668 0.8821258 0.8821258 0.9651185 0.9651185 1.0285793 1.0285793 1.1609752 1.1609752 1.2476641 1.2476641 1.3272755 1.3272755 1.4381439 1.4381439 1.4582347 1.4582347 1.5232733 1.5232733 1.6528575 1.6528575 1.6626115 1.6626115 1.7631814 1.7631814 1.7817005 1.7817005 1.8517070 1.8517070 1.8902940 1.8902940 1.9077476 1.9077476 1.9439603 1.9439603 1.9835619 1.9835619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3188.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.27928 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120058 -6.5120058 -6.5116816 -6.5116816 -6.5045883 -6.5045883 -6.5045271 -6.5045271 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772297 -3.2772297 -3.2565226 -3.2565226 -1.5162010 -1.5162010 -1.5103208 -1.5103208 -1.5084763 -1.5084763 -1.5054403 -1.5054403 -1.5036139 -1.5036139 -1.5026529 -1.5026529 -1.5018033 -1.5018033 -1.5013801 -1.5013801 -1.4991356 -1.4991356 -1.4969185 -1.4969185 -0.2315899 -0.2315899 -0.1242330 -0.1242330 0.2495725 0.2495725 0.4188234 0.4188234 0.4913711 0.4913711 0.4940491 0.4940491 0.5134357 0.5134357 0.5148095 0.5148095 0.5461565 0.5461565 0.7204236 0.7204236 0.8488936 0.8488936 0.8822584 0.8822584 0.9649055 0.9649055 1.0290128 1.0290128 1.1609813 1.1609813 1.2479431 1.2479431 1.3274248 1.3274248 1.4377452 1.4377452 1.4586024 1.4586024 1.5237533 1.5237533 1.6528344 1.6528344 1.6625907 1.6625907 1.7626297 1.7626297 1.7812109 1.7812109 1.8512689 1.8512689 1.8899766 1.8899766 1.9078152 1.9078152 1.9440178 1.9440178 1.9838042 1.9838042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 3001.233 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28041 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140900 -6.5140900 -6.5140738 -6.5140738 -6.5120058 -6.5120058 -6.5116816 -6.5116816 -6.5045882 -6.5045882 -6.5045271 -6.5045271 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772297 -3.2772297 -3.2565226 -3.2565226 -1.5162010 -1.5162010 -1.5103208 -1.5103208 -1.5084762 -1.5084762 -1.5054403 -1.5054403 -1.5036122 -1.5036122 -1.5026552 -1.5026552 -1.5018019 -1.5018019 -1.5013811 -1.5013811 -1.4991339 -1.4991339 -1.4969191 -1.4969191 -0.2314736 -0.2314736 -0.1244756 -0.1244756 0.2500209 0.2500209 0.4187491 0.4187491 0.4911912 0.4911912 0.4940236 0.4940236 0.5134632 0.5134632 0.5148444 0.5148444 0.5460936 0.5460936 0.7201030 0.7201030 0.8487207 0.8487207 0.8823915 0.8823915 0.9646922 0.9646922 1.0294480 1.0294480 1.1609870 1.1609870 1.2482148 1.2482148 1.3275753 1.3275753 1.4373545 1.4373545 1.4589705 1.4589705 1.5242341 1.5242341 1.6528112 1.6528112 1.6625694 1.6625694 1.7620740 1.7620740 1.7807218 1.7807218 1.8508210 1.8508210 1.8896609 1.8896609 1.9078826 1.9078826 1.9440788 1.9440788 1.9840535 1.9840535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 3001.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28153 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140738 -6.5140738 -6.5120058 -6.5120058 -6.5116815 -6.5116815 -6.5045882 -6.5045882 -6.5045272 -6.5045272 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772297 -3.2772297 -3.2565226 -3.2565226 -1.5162009 -1.5162009 -1.5103209 -1.5103209 -1.5084761 -1.5084761 -1.5054403 -1.5054403 -1.5036105 -1.5036105 -1.5026576 -1.5026576 -1.5018005 -1.5018005 -1.5013821 -1.5013821 -1.4991323 -1.4991323 -1.4969198 -1.4969198 -0.2313571 -0.2313571 -0.1247182 -0.1247182 0.2504698 0.2504698 0.4186738 0.4186738 0.4910105 0.4910105 0.4939982 0.4939982 0.5134905 0.5134905 0.5148802 0.5148802 0.5460310 0.5460310 0.7197832 0.7197832 0.8485481 0.8485481 0.8825251 0.8825251 0.9644787 0.9644787 1.0298848 1.0298848 1.1609923 1.1609923 1.2484791 1.2484791 1.3277269 1.3277269 1.4369718 1.4369718 1.4593390 1.4593390 1.5247157 1.5247157 1.6527880 1.6527880 1.6625477 1.6625477 1.7615145 1.7615145 1.7802333 1.7802333 1.8503633 1.8503633 1.8893469 1.8893469 1.9079497 1.9079497 1.9441433 1.9441433 1.9843096 1.9843096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 3001.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28266 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120058 -6.5120058 -6.5116815 -6.5116815 -6.5045881 -6.5045881 -6.5045272 -6.5045272 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772296 -3.2772296 -3.2565226 -3.2565226 -1.5162009 -1.5162009 -1.5103209 -1.5103209 -1.5084761 -1.5084761 -1.5054403 -1.5054403 -1.5036087 -1.5036087 -1.5026600 -1.5026600 -1.5017991 -1.5017991 -1.5013831 -1.5013831 -1.4991307 -1.4991307 -1.4969204 -1.4969204 -0.2312404 -0.2312404 -0.1249607 -0.1249607 0.2509192 0.2509192 0.4185974 0.4185974 0.4908291 0.4908291 0.4939729 0.4939729 0.5135178 0.5135178 0.5149167 0.5149167 0.5459685 0.5459685 0.7194641 0.7194641 0.8483758 0.8483758 0.8826591 0.8826591 0.9642649 0.9642649 1.0303232 1.0303232 1.1609972 1.1609972 1.2487359 1.2487359 1.3278796 1.3278796 1.4365973 1.4365973 1.4597078 1.4597078 1.5251980 1.5251980 1.6527647 1.6527647 1.6625255 1.6625255 1.7609513 1.7609513 1.7797454 1.7797454 1.8498961 1.8498961 1.8890347 1.8890347 1.9080164 1.9080164 1.9442112 1.9442112 1.9845723 1.9845723 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 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 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6377.620 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 3001.233 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28378 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120058 -6.5120058 -6.5116815 -6.5116815 -6.5045880 -6.5045880 -6.5045273 -6.5045273 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772296 -3.2772296 -3.2565226 -3.2565226 -1.5162008 -1.5162008 -1.5103210 -1.5103210 -1.5084760 -1.5084760 -1.5054403 -1.5054403 -1.5036070 -1.5036070 -1.5026624 -1.5026624 -1.5017977 -1.5017977 -1.5013840 -1.5013840 -1.4991290 -1.4991290 -1.4969210 -1.4969210 -0.2311234 -0.2311234 -0.1252030 -0.1252030 0.2513690 0.2513690 0.4185200 0.4185200 0.4906469 0.4906469 0.4939477 0.4939477 0.5135450 0.5135450 0.5149541 0.5149541 0.5459062 0.5459062 0.7191459 0.7191459 0.8482038 0.8482038 0.8827935 0.8827935 0.9640508 0.9640508 1.0307631 1.0307631 1.1610018 1.1610018 1.2489854 1.2489854 1.3280332 1.3280332 1.4362312 1.4362312 1.4600770 1.4600770 1.5256810 1.5256810 1.6527413 1.6527413 1.6625029 1.6625029 1.7603845 1.7603845 1.7792581 1.7792581 1.8494196 1.8494196 1.8887242 1.8887242 1.9080827 1.9080827 1.9442826 1.9442826 1.9848412 1.9848412 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4251.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3188.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28491 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120058 -6.5120058 -6.5116815 -6.5116815 -6.5045879 -6.5045879 -6.5045273 -6.5045273 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772296 -3.2772296 -3.2565226 -3.2565226 -1.5162007 -1.5162007 -1.5103210 -1.5103210 -1.5084759 -1.5084759 -1.5054403 -1.5054403 -1.5036052 -1.5036052 -1.5026648 -1.5026648 -1.5017963 -1.5017963 -1.5013850 -1.5013850 -1.4991274 -1.4991274 -1.4969216 -1.4969216 -0.2310061 -0.2310061 -0.1254453 -0.1254453 0.2518193 0.2518193 0.4184415 0.4184415 0.4904641 0.4904641 0.4939227 0.4939227 0.5135720 0.5135720 0.5149922 0.5149922 0.5458441 0.5458441 0.7188285 0.7188285 0.8480322 0.8480322 0.8829284 0.8829284 0.9638365 0.9638365 1.0312045 1.0312045 1.1610061 1.1610061 1.2492275 1.2492275 1.3281875 1.3281875 1.4358734 1.4358734 1.4604465 1.4604465 1.5261647 1.5261647 1.6527179 1.6527179 1.6624799 1.6624799 1.7598142 1.7598142 1.7787713 1.7787713 1.8489338 1.8489338 1.8884154 1.8884154 1.9081485 1.9081485 1.9443574 1.9443574 1.9851162 1.9851162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3188.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28604 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120058 -6.5120058 -6.5116814 -6.5116814 -6.5045879 -6.5045879 -6.5045274 -6.5045274 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772296 -3.2772296 -3.2565226 -3.2565226 -1.5162007 -1.5162007 -1.5103211 -1.5103211 -1.5084758 -1.5084758 -1.5054403 -1.5054403 -1.5036035 -1.5036035 -1.5026671 -1.5026671 -1.5017948 -1.5017948 -1.5013860 -1.5013860 -1.4991258 -1.4991258 -1.4969223 -1.4969223 -0.2308885 -0.2308885 -0.1256874 -0.1256874 0.2522700 0.2522700 0.4183619 0.4183619 0.4902806 0.4902806 0.4938977 0.4938977 0.5135989 0.5135989 0.5150310 0.5150310 0.5457821 0.5457821 0.7185120 0.7185120 0.8478609 0.8478609 0.8830637 0.8830637 0.9636219 0.9636219 1.0316474 1.0316474 1.1610100 1.1610100 1.2494622 1.2494622 1.3283424 1.3283424 1.4355243 1.4355243 1.4608163 1.4608163 1.5266491 1.5266491 1.6526945 1.6526945 1.6624564 1.6624564 1.7592405 1.7592405 1.7782853 1.7782853 1.8484390 1.8484390 1.8881083 1.8881083 1.9082137 1.9082137 1.9444356 1.9444356 1.9853968 1.9853968 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 726 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 726 128 allocate hpanel 0.7 MB dimensions 726 128 allocate spanelus 0.7 MB dimensions 726 128 allocate slen 0.7 MB dimensions 726 128 allocate x2 0.7 MB dimensions 726 128 allocate legendre 9.2 MB dimensions 726 13 128 allocate al,bl (row) 0.2 MB dimensions 726 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 726 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 726 4 allocate phsc 0.0 MB dimensions 726 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6377.620 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5466.531 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3188.810 Mflops Seclr4(Backtransform (CPU)) : 0.010 1291.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28716 0.00000 MATRIX SIZE 726 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120059 -6.5120059 -6.5116814 -6.5116814 -6.5045878 -6.5045878 -6.5045274 -6.5045274 -5.7619210 -5.7619210 -3.3037048 -3.3037048 -3.2772296 -3.2772296 -3.2565226 -3.2565226 -1.5162006 -1.5162006 -1.5103211 -1.5103211 -1.5084757 -1.5084757 -1.5054403 -1.5054403 -1.5036017 -1.5036017 -1.5026695 -1.5026695 -1.5017934 -1.5017934 -1.5013870 -1.5013870 -1.4991242 -1.4991242 -1.4969229 -1.4969229 -0.2307708 -0.2307708 -0.1259293 -0.1259293 0.2527212 0.2527212 0.4182813 0.4182813 0.4900964 0.4900964 0.4938728 0.4938728 0.5136258 0.5136258 0.5150706 0.5150706 0.5457203 0.5457203 0.7181963 0.7181963 0.8476900 0.8476900 0.8831995 0.8831995 0.9634071 0.9634071 1.0320918 1.0320918 1.1610136 1.1610136 1.2496895 1.2496895 1.3284977 1.3284977 1.4351838 1.4351838 1.4611865 1.4611865 1.5271342 1.5271342 1.6526710 1.6526710 1.6624324 1.6624324 1.7586635 1.7586635 1.7777999 1.7777999 1.8479353 1.8479353 1.8878030 1.8878030 1.9082783 1.9082783 1.9445171 1.9445171 1.9856829 1.9856829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 728 allocate HS 4.0 MB allocate Z 5.6 MB allocate spanel 0.7 MB dimensions 728 128 allocate hpanel 0.7 MB dimensions 728 128 allocate spanelus 0.7 MB dimensions 728 128 allocate slen 0.7 MB dimensions 728 128 allocate x2 0.7 MB dimensions 728 128 allocate legendre 9.2 MB dimensions 728 13 128 allocate al,bl (row) 0.2 MB dimensions 728 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 728 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 728 4 allocate phsc 0.0 MB dimensions 728 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6430.473 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5511.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3215.236 Mflops Seclr4(Backtransform (CPU)) : 0.010 1298.461 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.28829 0.00000 MATRIX SIZE 728 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140899 -6.5140899 -6.5140739 -6.5140739 -6.5120073 -6.5120073 -6.5116837 -6.5116837 -6.5045897 -6.5045897 -6.5045309 -6.5045309 -5.7619211 -5.7619211 -3.3037048 -3.3037048 -3.2772301 -3.2772301 -3.2565228 -3.2565228 -1.5162297 -1.5162297 -1.5103409 -1.5103409 -1.5084757 -1.5084757 -1.5054403 -1.5054403 -1.5036161 -1.5036161 -1.5026851 -1.5026851 -1.5017920 -1.5017920 -1.5013880 -1.5013880 -1.4991294 -1.4991294 -1.4969875 -1.4969875 -0.2306528 -0.2306528 -0.1261717 -0.1261717 0.2531727 0.2531727 0.4181995 0.4181995 0.4899093 0.4899093 0.4938481 0.4938481 0.5136525 0.5136525 0.5151101 0.5151101 0.5456466 0.5456466 0.7178810 0.7178810 0.8475181 0.8475181 0.8833357 0.8833357 0.9631920 0.9631920 1.0325368 1.0325368 1.1610130 1.1610130 1.2499086 1.2499086 1.3286500 1.3286500 1.4348501 1.4348501 1.4615569 1.4615569 1.5276147 1.5276147 1.6526319 1.6526319 1.6624080 1.6624080 1.7580746 1.7580746 1.7773152 1.7773152 1.8473692 1.8473692 1.8874995 1.8874995 1.9082934 1.9082934 1.9445281 1.9445281 1.9859623 1.9859623 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.28941 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120069 -6.5120069 -6.5116788 -6.5116788 -6.5045856 -6.5045856 -6.5045282 -6.5045282 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565227 -3.2565227 -1.5161950 -1.5161950 -1.5103165 -1.5103165 -1.5084726 -1.5084726 -1.5053963 -1.5053963 -1.5036105 -1.5036105 -1.5026597 -1.5026597 -1.5017790 -1.5017790 -1.5013758 -1.5013758 -1.4991237 -1.4991237 -1.4969243 -1.4969243 -0.2305344 -0.2305344 -0.1264133 -0.1264133 0.2536247 0.2536247 0.4181169 0.4181169 0.4897247 0.4897247 0.4938263 0.4938263 0.5136802 0.5136802 0.5151532 0.5151532 0.5455877 0.5455877 0.7175702 0.7175702 0.8473574 0.8473574 0.8834724 0.8834724 0.9629822 0.9629822 1.0329846 1.0329846 1.1610175 1.1610175 1.2501254 1.2501254 1.3288066 1.3288066 1.4345419 1.4345419 1.4619291 1.4619291 1.5281050 1.5281050 1.6526205 1.6526205 1.6623931 1.6623931 1.7574916 1.7574916 1.7768694 1.7768694 1.8468522 1.8468522 1.8872556 1.8872556 1.9083646 1.9083646 1.9446180 1.9446180 1.9862866 1.9862866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29054 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120069 -6.5120069 -6.5116788 -6.5116788 -6.5045855 -6.5045855 -6.5045283 -6.5045283 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161950 -1.5161950 -1.5103167 -1.5103167 -1.5084726 -1.5084726 -1.5053964 -1.5053964 -1.5036087 -1.5036087 -1.5026622 -1.5026622 -1.5017777 -1.5017777 -1.5013768 -1.5013768 -1.4991222 -1.4991222 -1.4969250 -1.4969250 -0.2304159 -0.2304159 -0.1266548 -0.1266548 0.2540771 0.2540771 0.4180329 0.4180329 0.4895388 0.4895388 0.4938018 0.4938018 0.5137066 0.5137066 0.5151949 0.5151949 0.5455263 0.5455263 0.7172571 0.7172571 0.8471878 0.8471878 0.8836095 0.8836095 0.9627666 0.9627666 1.0334331 1.0334331 1.1610201 1.1610201 1.2503307 1.2503307 1.3289623 1.3289623 1.4342282 1.4342282 1.4623000 1.4623000 1.5285921 1.5285921 1.6525968 1.6525968 1.6623677 1.6623677 1.7569052 1.7569052 1.7763860 1.7763860 1.8463224 1.8463224 1.8869554 1.8869554 1.9084268 1.9084268 1.9447105 1.9447105 1.9865867 1.9865867 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29167 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120069 -6.5120069 -6.5116788 -6.5116788 -6.5045854 -6.5045854 -6.5045284 -6.5045284 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161949 -1.5161949 -1.5103168 -1.5103168 -1.5084725 -1.5084725 -1.5053965 -1.5053965 -1.5036070 -1.5036070 -1.5026646 -1.5026646 -1.5017763 -1.5017763 -1.5013777 -1.5013777 -1.4991206 -1.4991206 -1.4969258 -1.4969258 -0.2302971 -0.2302971 -0.1268961 -0.1268961 0.2545298 0.2545298 0.4179479 0.4179479 0.4893524 0.4893524 0.4937774 0.4937774 0.5137330 0.5137330 0.5152373 0.5152373 0.5454651 0.5454651 0.7169448 0.7169448 0.8470185 0.8470185 0.8837470 0.8837470 0.9625509 0.9625509 1.0338830 1.0338830 1.1610224 1.1610224 1.2505288 1.2505288 1.3291180 1.3291180 1.4339236 1.4339236 1.4626712 1.4626712 1.5290798 1.5290798 1.6525731 1.6525731 1.6623418 1.6623418 1.7563158 1.7563158 1.7759033 1.7759033 1.8457845 1.8457845 1.8866569 1.8866569 1.9084883 1.9084883 1.9448061 1.9448061 1.9868910 1.9868910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.29279 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120069 -6.5120069 -6.5116787 -6.5116787 -6.5045854 -6.5045854 -6.5045284 -6.5045284 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161949 -1.5161949 -1.5103170 -1.5103170 -1.5084724 -1.5084724 -1.5053966 -1.5053966 -1.5036052 -1.5036052 -1.5026671 -1.5026671 -1.5017749 -1.5017749 -1.5013787 -1.5013787 -1.4991191 -1.4991191 -1.4969265 -1.4969265 -0.2301781 -0.2301781 -0.1271373 -0.1271373 0.2549830 0.2549830 0.4178616 0.4178616 0.4891656 0.4891656 0.4937530 0.4937530 0.5137592 0.5137592 0.5152804 0.5152804 0.5454040 0.5454040 0.7166335 0.7166335 0.8468497 0.8468497 0.8838849 0.8838849 0.9623348 0.9623348 1.0343342 1.0343342 1.1610244 1.1610244 1.2507197 1.2507197 1.3292733 1.3292733 1.4336283 1.4336283 1.4630426 1.4630426 1.5295681 1.5295681 1.6525493 1.6525493 1.6623155 1.6623155 1.7557236 1.7557236 1.7754214 1.7754214 1.8452386 1.8452386 1.8863601 1.8863601 1.9085489 1.9085489 1.9449046 1.9449046 1.9871993 1.9871993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29392 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120070 -6.5120070 -6.5116787 -6.5116787 -6.5045853 -6.5045853 -6.5045285 -6.5045285 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161948 -1.5161948 -1.5103171 -1.5103171 -1.5084723 -1.5084723 -1.5053966 -1.5053966 -1.5036035 -1.5036035 -1.5026696 -1.5026696 -1.5017735 -1.5017735 -1.5013797 -1.5013797 -1.4991176 -1.4991176 -1.4969273 -1.4969273 -0.2300589 -0.2300589 -0.1273782 -0.1273782 0.2554364 0.2554364 0.4177743 0.4177743 0.4889782 0.4889782 0.4937288 0.4937288 0.5137854 0.5137854 0.5153241 0.5153241 0.5453431 0.5453431 0.7163231 0.7163231 0.8466813 0.8466813 0.8840233 0.8840233 0.9621186 0.9621186 1.0347866 1.0347866 1.1610261 1.1610261 1.2509033 1.2509033 1.3294281 1.3294281 1.4333425 1.4333425 1.4634142 1.4634142 1.5300570 1.5300570 1.6525254 1.6525254 1.6622886 1.6622886 1.7551286 1.7551286 1.7749404 1.7749404 1.8446850 1.8446850 1.8860651 1.8860651 1.9086087 1.9086087 1.9450061 1.9450061 1.9875112 1.9875112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29505 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120070 -6.5120070 -6.5116787 -6.5116787 -6.5045852 -6.5045852 -6.5045286 -6.5045286 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161948 -1.5161948 -1.5103172 -1.5103172 -1.5084723 -1.5084723 -1.5053967 -1.5053967 -1.5036017 -1.5036017 -1.5026721 -1.5026721 -1.5017721 -1.5017721 -1.5013807 -1.5013807 -1.4991160 -1.4991160 -1.4969280 -1.4969280 -0.2299395 -0.2299395 -0.1276190 -0.1276190 0.2558902 0.2558902 0.4176858 0.4176858 0.4887905 0.4887905 0.4937047 0.4937047 0.5138114 0.5138114 0.5153684 0.5153684 0.5452824 0.5452824 0.7160135 0.7160135 0.8465135 0.8465135 0.8841621 0.8841621 0.9619022 0.9619022 1.0352403 1.0352403 1.1610275 1.1610275 1.2510798 1.2510798 1.3295822 1.3295822 1.4330661 1.4330661 1.4637860 1.4637860 1.5305466 1.5305466 1.6525014 1.6525014 1.6622613 1.6622613 1.7545309 1.7545309 1.7744601 1.7744601 1.8441237 1.8441237 1.8857718 1.8857718 1.9086675 1.9086675 1.9451105 1.9451105 1.9878264 1.9878264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.29617 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120070 -6.5120070 -6.5116787 -6.5116787 -6.5045851 -6.5045851 -6.5045287 -6.5045287 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161947 -1.5161947 -1.5103174 -1.5103174 -1.5084722 -1.5084722 -1.5053968 -1.5053968 -1.5035999 -1.5035999 -1.5026746 -1.5026746 -1.5017707 -1.5017707 -1.5013816 -1.5013816 -1.4991145 -1.4991145 -1.4969288 -1.4969288 -0.2298199 -0.2298199 -0.1278595 -0.1278595 0.2563443 0.2563443 0.4175961 0.4175961 0.4886024 0.4886024 0.4936808 0.4936808 0.5138373 0.5138373 0.5154134 0.5154134 0.5452218 0.5452218 0.7157050 0.7157050 0.8463461 0.8463461 0.8843013 0.8843013 0.9616855 0.9616855 1.0356952 1.0356952 1.1610286 1.1610286 1.2512492 1.2512492 1.3297356 1.3297356 1.4327994 1.4327994 1.4641580 1.4641580 1.5310367 1.5310367 1.6524774 1.6524774 1.6622335 1.6622335 1.7539305 1.7539305 1.7739808 1.7739808 1.8435550 1.8435550 1.8854802 1.8854802 1.9087255 1.9087255 1.9452176 1.9452176 1.9881445 1.9881445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2976.497 Mflops Seclr4(Backtransform (CPU)) : 0.020 642.116 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.29730 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120070 -6.5120070 -6.5116787 -6.5116787 -6.5045850 -6.5045850 -6.5045287 -6.5045287 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161947 -1.5161947 -1.5103175 -1.5103175 -1.5084721 -1.5084721 -1.5053969 -1.5053969 -1.5035981 -1.5035981 -1.5026770 -1.5026770 -1.5017693 -1.5017693 -1.5013826 -1.5013826 -1.4991130 -1.4991130 -1.4969295 -1.4969295 -0.2297000 -0.2297000 -0.1280999 -0.1280999 0.2567988 0.2567988 0.4175053 0.4175053 0.4884139 0.4884139 0.4936569 0.4936569 0.5138631 0.5138631 0.5154590 0.5154590 0.5451613 0.5451613 0.7153973 0.7153973 0.8461792 0.8461792 0.8844410 0.8844410 0.9614686 0.9614686 1.0361513 1.0361513 1.1610294 1.1610294 1.2514114 1.2514114 1.3298880 1.3298880 1.4325425 1.4325425 1.4645302 1.4645302 1.5315275 1.5315275 1.6524533 1.6524533 1.6622052 1.6622052 1.7533276 1.7533276 1.7735023 1.7735023 1.8429791 1.8429791 1.8851903 1.8851903 1.9087826 1.9087826 1.9453274 1.9453274 1.9884653 1.9884653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 642.116 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.29842 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120070 -6.5120070 -6.5116786 -6.5116786 -6.5045850 -6.5045850 -6.5045288 -6.5045288 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161947 -1.5161947 -1.5103176 -1.5103176 -1.5084721 -1.5084721 -1.5053969 -1.5053969 -1.5035964 -1.5035964 -1.5026795 -1.5026795 -1.5017679 -1.5017679 -1.5013836 -1.5013836 -1.4991114 -1.4991114 -1.4969303 -1.4969303 -0.2295799 -0.2295799 -0.1283400 -0.1283400 0.2572535 0.2572535 0.4174133 0.4174133 0.4882250 0.4882250 0.4936331 0.4936331 0.5138888 0.5138888 0.5155053 0.5155053 0.5451010 0.5451010 0.7150906 0.7150906 0.8460128 0.8460128 0.8845810 0.8845810 0.9612516 0.9612516 1.0366086 1.0366086 1.1610299 1.1610299 1.2515666 1.2515666 1.3300393 1.3300393 1.4322954 1.4322954 1.4649025 1.4649025 1.5320188 1.5320188 1.6524291 1.6524291 1.6621764 1.6621764 1.7527222 1.7527222 1.7730247 1.7730247 1.8423961 1.8423961 1.8849022 1.8849022 1.9088387 1.9088387 1.9454399 1.9454399 1.9887884 1.9887884 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2663.182 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.29955 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140727 -6.5140727 -6.5120071 -6.5120071 -6.5116786 -6.5116786 -6.5045849 -6.5045849 -6.5045289 -6.5045289 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161946 -1.5161946 -1.5103178 -1.5103178 -1.5084720 -1.5084720 -1.5053970 -1.5053970 -1.5035946 -1.5035946 -1.5026820 -1.5026820 -1.5017666 -1.5017666 -1.5013845 -1.5013845 -1.4991099 -1.4991099 -1.4969310 -1.4969310 -0.2294597 -0.2294597 -0.1285799 -0.1285799 0.2577085 0.2577085 0.4173201 0.4173201 0.4880359 0.4880359 0.4936095 0.4936095 0.5139143 0.5139143 0.5155521 0.5155521 0.5450409 0.5450409 0.7147849 0.7147849 0.8458470 0.8458470 0.8847215 0.8847215 0.9610343 0.9610343 1.0370670 1.0370670 1.1610302 1.1610302 1.2517148 1.2517148 1.3301893 1.3301893 1.4320583 1.4320583 1.4652749 1.4652749 1.5325106 1.5325106 1.6524048 1.6524048 1.6621470 1.6621470 1.7521143 1.7521143 1.7725481 1.7725481 1.8418062 1.8418062 1.8846158 1.8846158 1.9088938 1.9088938 1.9455549 1.9455549 1.9891134 1.9891134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3795.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30068 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140896 -6.5140896 -6.5140728 -6.5140728 -6.5120071 -6.5120071 -6.5116786 -6.5116786 -6.5045848 -6.5045848 -6.5045289 -6.5045289 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161946 -1.5161946 -1.5103179 -1.5103179 -1.5084719 -1.5084719 -1.5053971 -1.5053971 -1.5035928 -1.5035928 -1.5026845 -1.5026845 -1.5017652 -1.5017652 -1.5013855 -1.5013855 -1.4991084 -1.4991084 -1.4969318 -1.4969318 -0.2293392 -0.2293392 -0.1288195 -0.1288195 0.2581638 0.2581638 0.4172257 0.4172257 0.4878465 0.4878465 0.4935860 0.4935860 0.5139398 0.5139398 0.5155995 0.5155995 0.5449809 0.5449809 0.7144801 0.7144801 0.8456816 0.8456816 0.8848624 0.8848624 0.9608169 0.9608169 1.0375264 1.0375264 1.1610302 1.1610302 1.2518561 1.2518561 1.3303378 1.3303378 1.4318312 1.4318312 1.4656474 1.4656474 1.5330030 1.5330030 1.6523805 1.6523805 1.6621172 1.6621172 1.7515042 1.7515042 1.7720724 1.7720724 1.8412096 1.8412096 1.8843311 1.8843311 1.9089480 1.9089480 1.9456724 1.9456724 1.9894399 1.9894399 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30180 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120071 -6.5120071 -6.5116786 -6.5116786 -6.5045847 -6.5045847 -6.5045290 -6.5045290 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161945 -1.5161945 -1.5103180 -1.5103180 -1.5084718 -1.5084718 -1.5053971 -1.5053971 -1.5035909 -1.5035909 -1.5026870 -1.5026870 -1.5017638 -1.5017638 -1.5013865 -1.5013865 -1.4991068 -1.4991068 -1.4969325 -1.4969325 -0.2292185 -0.2292185 -0.1290589 -0.1290589 0.2586194 0.2586194 0.4171302 0.4171302 0.4876569 0.4876569 0.4935626 0.4935626 0.5139651 0.5139651 0.5156474 0.5156474 0.5449211 0.5449211 0.7141764 0.7141764 0.8455169 0.8455169 0.8850038 0.8850038 0.9605993 0.9605993 1.0379870 1.0379870 1.1610299 1.1610299 1.2519904 1.2519904 1.3304847 1.3304847 1.4316144 1.4316144 1.4660201 1.4660201 1.5334960 1.5334960 1.6523560 1.6523560 1.6620868 1.6620868 1.7508918 1.7508918 1.7715977 1.7715977 1.8406065 1.8406065 1.8840482 1.8840482 1.9090012 1.9090012 1.9457923 1.9457923 1.9897676 1.9897676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4743.793 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30293 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120071 -6.5120071 -6.5116786 -6.5116786 -6.5045846 -6.5045846 -6.5045291 -6.5045291 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161945 -1.5161945 -1.5103182 -1.5103182 -1.5084718 -1.5084718 -1.5053972 -1.5053972 -1.5035891 -1.5035891 -1.5026895 -1.5026895 -1.5017624 -1.5017624 -1.5013874 -1.5013874 -1.4991053 -1.4991053 -1.4969332 -1.4969332 -0.2290977 -0.2290977 -0.1292980 -0.1292980 0.2590751 0.2590751 0.4170334 0.4170334 0.4874670 0.4874670 0.4935393 0.4935393 0.5139903 0.5139903 0.5156959 0.5156959 0.5448614 0.5448614 0.7138736 0.7138736 0.8453527 0.8453527 0.8851455 0.8851455 0.9603814 0.9603814 1.0384486 1.0384486 1.1610293 1.1610293 1.2521179 1.2521179 1.3306298 1.3306298 1.4314078 1.4314078 1.4663928 1.4663928 1.5339894 1.5339894 1.6523315 1.6523315 1.6620559 1.6620559 1.7502772 1.7502772 1.7711241 1.7711241 1.8399970 1.8399970 1.8837670 1.8837670 1.9090534 1.9090534 1.9459145 1.9459145 1.9900961 1.9900961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30405 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120071 -6.5120071 -6.5116785 -6.5116785 -6.5045845 -6.5045845 -6.5045292 -6.5045292 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161944 -1.5161944 -1.5103183 -1.5103183 -1.5084717 -1.5084717 -1.5053972 -1.5053972 -1.5035873 -1.5035873 -1.5026920 -1.5026920 -1.5017610 -1.5017610 -1.5013884 -1.5013884 -1.4991038 -1.4991038 -1.4969340 -1.4969340 -0.2289766 -0.2289766 -0.1295369 -0.1295369 0.2595312 0.2595312 0.4169353 0.4169353 0.4872769 0.4872769 0.4935161 0.4935161 0.5140154 0.5140154 0.5157450 0.5157450 0.5448018 0.5448018 0.7135718 0.7135718 0.8451890 0.8451890 0.8852877 0.8852877 0.9601635 0.9601635 1.0389112 1.0389112 1.1610284 1.1610284 1.2522386 1.2522386 1.3307730 1.3307730 1.4312117 1.4312117 1.4667656 1.4667656 1.5344834 1.5344834 1.6523069 1.6523069 1.6620245 1.6620245 1.7496604 1.7496604 1.7706514 1.7706514 1.8393814 1.8393814 1.8834875 1.8834875 1.9091046 1.9091046 1.9460390 1.9460390 1.9904251 1.9904251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3795.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30518 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120071 -6.5120071 -6.5116785 -6.5116785 -6.5045845 -6.5045845 -6.5045292 -6.5045292 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161944 -1.5161944 -1.5103184 -1.5103184 -1.5084716 -1.5084716 -1.5053973 -1.5053973 -1.5035855 -1.5035855 -1.5026945 -1.5026945 -1.5017596 -1.5017596 -1.5013894 -1.5013894 -1.4991023 -1.4991023 -1.4969347 -1.4969347 -0.2288554 -0.2288554 -0.1297754 -0.1297754 0.2599874 0.2599874 0.4168361 0.4168361 0.4870867 0.4870867 0.4934930 0.4934930 0.5140404 0.5140404 0.5157946 0.5157946 0.5447424 0.5447424 0.7132710 0.7132710 0.8450260 0.8450260 0.8854303 0.8854303 0.9599453 0.9599453 1.0393747 1.0393747 1.1610273 1.1610273 1.2523525 1.2523525 1.3309141 1.3309141 1.4310260 1.4310260 1.4671384 1.4671384 1.5349779 1.5349779 1.6522822 1.6522822 1.6619925 1.6619925 1.7490416 1.7490416 1.7701798 1.7701798 1.8387598 1.8387598 1.8832097 1.8832097 1.9091549 1.9091549 1.9461657 1.9461657 1.9907541 1.9907541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30631 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116785 -6.5116785 -6.5045844 -6.5045844 -6.5045293 -6.5045293 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161943 -1.5161943 -1.5103185 -1.5103185 -1.5084716 -1.5084716 -1.5053973 -1.5053973 -1.5035836 -1.5035836 -1.5026970 -1.5026970 -1.5017582 -1.5017582 -1.5013903 -1.5013903 -1.4991008 -1.4991008 -1.4969354 -1.4969354 -0.2287340 -0.2287340 -0.1300137 -0.1300137 0.2604438 0.2604438 0.4167356 0.4167356 0.4868964 0.4868964 0.4934701 0.4934701 0.5140652 0.5140652 0.5158447 0.5158447 0.5446832 0.5446832 0.7129713 0.7129713 0.8448635 0.8448635 0.8855732 0.8855732 0.9597270 0.9597270 1.0398393 1.0398393 1.1610260 1.1610260 1.2524598 1.2524598 1.3310529 1.3310529 1.4308508 1.4308508 1.4675113 1.4675113 1.5354729 1.5354729 1.6522574 1.6522574 1.6619600 1.6619600 1.7484209 1.7484209 1.7697093 1.7697093 1.8381324 1.8381324 1.8829336 1.8829336 1.9092042 1.9092042 1.9462944 1.9462944 1.9910827 1.9910827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30743 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116785 -6.5116785 -6.5045843 -6.5045843 -6.5045294 -6.5045294 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161943 -1.5161943 -1.5103186 -1.5103186 -1.5084715 -1.5084715 -1.5053974 -1.5053974 -1.5035818 -1.5035818 -1.5026995 -1.5026995 -1.5017568 -1.5017568 -1.5013913 -1.5013913 -1.4990993 -1.4990993 -1.4969361 -1.4969361 -0.2286124 -0.2286124 -0.1302517 -0.1302517 0.2609005 0.2609005 0.4166339 0.4166339 0.4867060 0.4867060 0.4934472 0.4934472 0.5140899 0.5140899 0.5158953 0.5158953 0.5446241 0.5446241 0.7126726 0.7126726 0.8447017 0.8447017 0.8857166 0.8857166 0.9595086 0.9595086 1.0403047 1.0403047 1.1610243 1.1610243 1.2525604 1.2525604 1.3311892 1.3311892 1.4306864 1.4306864 1.4678842 1.4678842 1.5359683 1.5359683 1.6522324 1.6522324 1.6619270 1.6619270 1.7477982 1.7477982 1.7692399 1.7692399 1.8374994 1.8374994 1.8826593 1.8826593 1.9092525 1.9092525 1.9464252 1.9464252 1.9914106 1.9914106 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.020 642.116 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30856 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116785 -6.5116785 -6.5045842 -6.5045842 -6.5045294 -6.5045294 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161942 -1.5161942 -1.5103188 -1.5103188 -1.5084714 -1.5084714 -1.5053974 -1.5053974 -1.5035799 -1.5035799 -1.5027020 -1.5027020 -1.5017554 -1.5017554 -1.5013922 -1.5013922 -1.4990978 -1.4990978 -1.4969368 -1.4969368 -0.2284907 -0.2284907 -0.1304894 -0.1304894 0.2613573 0.2613573 0.4165309 0.4165309 0.4865154 0.4865154 0.4934245 0.4934245 0.5141145 0.5141145 0.5159465 0.5159465 0.5445651 0.5445651 0.7123749 0.7123749 0.8445405 0.8445405 0.8858604 0.8858604 0.9592900 0.9592900 1.0407711 1.0407711 1.1610224 1.1610224 1.2526545 1.2526545 1.3313231 1.3313231 1.4305327 1.4305327 1.4682571 1.4682571 1.5364642 1.5364642 1.6522074 1.6522074 1.6618934 1.6618934 1.7471736 1.7471736 1.7687716 1.7687716 1.8368609 1.8368609 1.8823866 1.8823866 1.9092998 1.9092998 1.9465580 1.9465580 1.9917374 1.9917374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3162.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30968 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116784 -6.5116784 -6.5045841 -6.5045841 -6.5045295 -6.5045295 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161941 -1.5161941 -1.5103189 -1.5103189 -1.5084713 -1.5084713 -1.5053975 -1.5053975 -1.5035781 -1.5035781 -1.5027045 -1.5027045 -1.5017540 -1.5017540 -1.5013932 -1.5013932 -1.4990962 -1.4990962 -1.4969376 -1.4969376 -0.2283688 -0.2283688 -0.1307268 -0.1307268 0.2618142 0.2618142 0.4164267 0.4164267 0.4863249 0.4863249 0.4934019 0.4934019 0.5141390 0.5141390 0.5159981 0.5159981 0.5445062 0.5445062 0.7120783 0.7120783 0.8443798 0.8443798 0.8860046 0.8860046 0.9590712 0.9590712 1.0412383 1.0412383 1.1610203 1.1610203 1.2527420 1.2527420 1.3314542 1.3314542 1.4303898 1.4303898 1.4686299 1.4686299 1.5369606 1.5369606 1.6521823 1.6521823 1.6618593 1.6618593 1.7465472 1.7465472 1.7683045 1.7683045 1.8362171 1.8362171 1.8821157 1.8821157 1.9093462 1.9093462 1.9466927 1.9466927 1.9920626 1.9920626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.31081 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116784 -6.5116784 -6.5045840 -6.5045840 -6.5045296 -6.5045296 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161941 -1.5161941 -1.5103190 -1.5103190 -1.5084713 -1.5084713 -1.5053975 -1.5053975 -1.5035762 -1.5035762 -1.5027070 -1.5027070 -1.5017526 -1.5017526 -1.5013941 -1.5013941 -1.4990947 -1.4990947 -1.4969383 -1.4969383 -0.2282467 -0.2282467 -0.1309639 -0.1309639 0.2622713 0.2622713 0.4163212 0.4163212 0.4861343 0.4861343 0.4933794 0.4933794 0.5141634 0.5141634 0.5160502 0.5160502 0.5444475 0.5444475 0.7117828 0.7117828 0.8442199 0.8442199 0.8861492 0.8861492 0.9588523 0.9588523 1.0417063 1.0417063 1.1610179 1.1610179 1.2528232 1.2528232 1.3315824 1.3315824 1.4302578 1.4302578 1.4690027 1.4690027 1.5374574 1.5374574 1.6521570 1.6521570 1.6618246 1.6618246 1.7459192 1.7459192 1.7678386 1.7678386 1.8355681 1.8355681 1.8818465 1.8818465 1.9093916 1.9093916 1.9468291 1.9468291 1.9923859 1.9923859 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31194 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116784 -6.5116784 -6.5045840 -6.5045840 -6.5045297 -6.5045297 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161940 -1.5161940 -1.5103191 -1.5103191 -1.5084712 -1.5084712 -1.5053975 -1.5053975 -1.5035743 -1.5035743 -1.5027095 -1.5027095 -1.5017512 -1.5017512 -1.5013951 -1.5013951 -1.4990932 -1.4990932 -1.4969390 -1.4969390 -0.2281245 -0.2281245 -0.1312006 -0.1312006 0.2627285 0.2627285 0.4162144 0.4162144 0.4859437 0.4859437 0.4933570 0.4933570 0.5141876 0.5141876 0.5161028 0.5161028 0.5443890 0.5443890 0.7114883 0.7114883 0.8440606 0.8440606 0.8862942 0.8862942 0.9586333 0.9586333 1.0421752 1.0421752 1.1610153 1.1610153 1.2528979 1.2528979 1.3317076 1.3317076 1.4301367 1.4301367 1.4693755 1.4693755 1.5379546 1.5379546 1.6521317 1.6521317 1.6617894 1.6617894 1.7452894 1.7452894 1.7673738 1.7673738 1.8349142 1.8349142 1.8815790 1.8815790 1.9094361 1.9094361 1.9469674 1.9469674 1.9927069 1.9927069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31306 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140895 -6.5140895 -6.5140728 -6.5140728 -6.5120072 -6.5120072 -6.5116784 -6.5116784 -6.5045839 -6.5045839 -6.5045297 -6.5045297 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161940 -1.5161940 -1.5103192 -1.5103192 -1.5084711 -1.5084711 -1.5053976 -1.5053976 -1.5035725 -1.5035725 -1.5027120 -1.5027120 -1.5017498 -1.5017498 -1.5013960 -1.5013960 -1.4990917 -1.4990917 -1.4969397 -1.4969397 -0.2280022 -0.2280022 -0.1314370 -0.1314370 0.2631859 0.2631859 0.4161063 0.4161063 0.4857532 0.4857532 0.4933348 0.4933348 0.5142118 0.5142118 0.5161558 0.5161558 0.5443305 0.5443305 0.7111950 0.7111950 0.8439019 0.8439019 0.8864396 0.8864396 0.9584141 0.9584141 1.0426448 1.0426448 1.1610124 1.1610124 1.2529663 1.2529663 1.3318297 1.3318297 1.4300267 1.4300267 1.4697482 1.4697482 1.5384522 1.5384522 1.6521062 1.6521062 1.6617536 1.6617536 1.7446580 1.7446580 1.7669103 1.7669103 1.8342555 1.8342555 1.8813133 1.8813133 1.9094796 1.9094796 1.9471073 1.9471073 1.9930251 1.9930251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 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 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31419 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116784 -6.5116784 -6.5045838 -6.5045838 -6.5045298 -6.5045298 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565226 -3.2565226 -1.5161939 -1.5161939 -1.5103193 -1.5103193 -1.5084711 -1.5084711 -1.5053976 -1.5053976 -1.5035706 -1.5035706 -1.5027145 -1.5027145 -1.5017483 -1.5017483 -1.5013970 -1.5013970 -1.4990902 -1.4990902 -1.4969404 -1.4969404 -0.2278797 -0.2278797 -0.1316730 -0.1316730 0.2636433 0.2636433 0.4159970 0.4159970 0.4855627 0.4855627 0.4933126 0.4933126 0.5142358 0.5142358 0.5162093 0.5162093 0.5442722 0.5442722 0.7109027 0.7109027 0.8437439 0.8437439 0.8865854 0.8865854 0.9581948 0.9581948 1.0431152 1.0431152 1.1610093 1.1610093 1.2530285 1.2530285 1.3319485 1.3319485 1.4299278 1.4299278 1.4701208 1.4701208 1.5389503 1.5389503 1.6520805 1.6520805 1.6617172 1.6617172 1.7440251 1.7440251 1.7664481 1.7664481 1.8335921 1.8335921 1.8810492 1.8810492 1.9095223 1.9095223 1.9472489 1.9472489 1.9933402 1.9933402 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 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 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2300.021 Mflops Seclr4(Backtransform (CPU)) : 0.020 642.116 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31532 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116783 -6.5116783 -6.5045837 -6.5045837 -6.5045299 -6.5045299 -5.7619210 -5.7619210 -3.3037047 -3.3037047 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161938 -1.5161938 -1.5103194 -1.5103194 -1.5084710 -1.5084710 -1.5053976 -1.5053976 -1.5035687 -1.5035687 -1.5027170 -1.5027170 -1.5017469 -1.5017469 -1.5013979 -1.5013979 -1.4990888 -1.4990888 -1.4969411 -1.4969411 -0.2277570 -0.2277570 -0.1319087 -0.1319087 0.2641009 0.2641009 0.4158863 0.4158863 0.4853723 0.4853723 0.4932906 0.4932906 0.5142596 0.5142596 0.5162633 0.5162633 0.5442140 0.5442140 0.7106115 0.7106115 0.8435866 0.8435866 0.8867316 0.8867316 0.9579754 0.9579754 1.0435863 1.0435863 1.1610060 1.1610060 1.2530845 1.2530845 1.3320638 1.3320638 1.4298401 1.4298401 1.4704933 1.4704933 1.5394487 1.5394487 1.6520547 1.6520547 1.6616803 1.6616803 1.7433907 1.7433907 1.7659871 1.7659871 1.8329243 1.8329243 1.8807869 1.8807869 1.9095640 1.9095640 1.9473920 1.9473920 1.9936517 1.9936517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31644 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116783 -6.5116783 -6.5045836 -6.5045836 -6.5045299 -6.5045299 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161938 -1.5161938 -1.5103195 -1.5103195 -1.5084709 -1.5084709 -1.5053977 -1.5053977 -1.5035668 -1.5035668 -1.5027195 -1.5027195 -1.5017455 -1.5017455 -1.5013989 -1.5013989 -1.4990873 -1.4990873 -1.4969418 -1.4969418 -0.2276343 -0.2276343 -0.1321440 -0.1321440 0.2645585 0.2645585 0.4157744 0.4157744 0.4851821 0.4851821 0.4932687 0.4932687 0.5142834 0.5142834 0.5163176 0.5163176 0.5441560 0.5441560 0.7103215 0.7103215 0.8434300 0.8434300 0.8868781 0.8868781 0.9577559 0.9577559 1.0440581 1.0440581 1.1610024 1.1610024 1.2531344 1.2531344 1.3321757 1.3321757 1.4297635 1.4297635 1.4708657 1.4708657 1.5399475 1.5399475 1.6520288 1.6520288 1.6616428 1.6616428 1.7427549 1.7427549 1.7655275 1.7655275 1.8322521 1.8322521 1.8805262 1.8805262 1.9096048 1.9096048 1.9475366 1.9475366 1.9939593 1.9939593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2108.352 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31757 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116783 -6.5116783 -6.5045835 -6.5045835 -6.5045300 -6.5045300 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161937 -1.5161937 -1.5103196 -1.5103196 -1.5084709 -1.5084709 -1.5053977 -1.5053977 -1.5035649 -1.5035649 -1.5027220 -1.5027220 -1.5017441 -1.5017441 -1.5013998 -1.5013998 -1.4990858 -1.4990858 -1.4969425 -1.4969425 -0.2275114 -0.2275114 -0.1323790 -0.1323790 0.2650161 0.2650161 0.4156611 0.4156611 0.4849919 0.4849919 0.4932469 0.4932469 0.5143070 0.5143070 0.5163724 0.5163724 0.5440981 0.5440981 0.7100325 0.7100325 0.8432740 0.8432740 0.8870251 0.8870251 0.9575363 0.9575363 1.0445305 1.0445305 1.1609986 1.1609986 1.2531782 1.2531782 1.3322839 1.3322839 1.4296982 1.4296982 1.4712380 1.4712380 1.5404467 1.5404467 1.6520028 1.6520028 1.6616047 1.6616047 1.7421177 1.7421177 1.7650691 1.7650691 1.8315758 1.8315758 1.8802673 1.8802673 1.9096447 1.9096447 1.9476827 1.9476827 1.9942625 1.9942625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4216.705 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2200.020 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31869 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116783 -6.5116783 -6.5045834 -6.5045834 -6.5045301 -6.5045301 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161937 -1.5161937 -1.5103197 -1.5103197 -1.5084708 -1.5084708 -1.5053977 -1.5053977 -1.5035630 -1.5035630 -1.5027246 -1.5027246 -1.5017427 -1.5017427 -1.5014007 -1.5014007 -1.4990843 -1.4990843 -1.4969432 -1.4969432 -0.2273884 -0.2273884 -0.1326135 -0.1326135 0.2654738 0.2654738 0.4155465 0.4155465 0.4848020 0.4848020 0.4932252 0.4932252 0.5143305 0.5143305 0.5164276 0.5164276 0.5440403 0.5440403 0.7097448 0.7097448 0.8431188 0.8431188 0.8871724 0.8871724 0.9573166 0.9573166 1.0450036 1.0450036 1.1609946 1.1609946 1.2532161 1.2532161 1.3323883 1.3323883 1.4296441 1.4296441 1.4716100 1.4716100 1.5409462 1.5409462 1.6519766 1.6519766 1.6615660 1.6615660 1.7414792 1.7414792 1.7646122 1.7646122 1.8308954 1.8308954 1.8800100 1.8800100 1.9096838 1.9096838 1.9478301 1.9478301 1.9945610 1.9945610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4216.705 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3795.034 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2409.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.31982 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120073 -6.5120073 -6.5116782 -6.5116782 -6.5045834 -6.5045834 -6.5045302 -6.5045302 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161936 -1.5161936 -1.5103198 -1.5103198 -1.5084707 -1.5084707 -1.5053977 -1.5053977 -1.5035610 -1.5035610 -1.5027271 -1.5027271 -1.5017413 -1.5017413 -1.5014017 -1.5014017 -1.4990828 -1.4990828 -1.4969438 -1.4969438 -0.2272653 -0.2272653 -0.1328477 -0.1328477 0.2659316 0.2659316 0.4154306 0.4154306 0.4846122 0.4846122 0.4932037 0.4932037 0.5143539 0.5143539 0.5164832 0.5164832 0.5439827 0.5439827 0.7094581 0.7094581 0.8429643 0.8429643 0.8873202 0.8873202 0.9570968 0.9570968 1.0454773 1.0454773 1.1609903 1.1609903 1.2532480 1.2532480 1.3324888 1.3324888 1.4296013 1.4296013 1.4719819 1.4719819 1.5414461 1.5414461 1.6519502 1.6519502 1.6615268 1.6615268 1.7408395 1.7408395 1.7641566 1.7641566 1.8302112 1.8302112 1.8797545 1.8797545 1.9097221 1.9097221 1.9479789 1.9479789 1.9948544 1.9948544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32095 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116782 -6.5116782 -6.5045833 -6.5045833 -6.5045302 -6.5045302 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161935 -1.5161935 -1.5103199 -1.5103199 -1.5084707 -1.5084707 -1.5053978 -1.5053978 -1.5035591 -1.5035591 -1.5027296 -1.5027296 -1.5017399 -1.5017399 -1.5014026 -1.5014026 -1.4990813 -1.4990813 -1.4969445 -1.4969445 -0.2271420 -0.2271420 -0.1330815 -0.1330815 0.2663893 0.2663893 0.4153134 0.4153134 0.4844227 0.4844227 0.4931823 0.4931823 0.5143772 0.5143772 0.5165392 0.5165392 0.5439251 0.5439251 0.7091726 0.7091726 0.8428105 0.8428105 0.8874683 0.8874683 0.9568768 0.9568768 1.0459515 1.0459515 1.1609858 1.1609858 1.2532741 1.2532741 1.3325853 1.3325853 1.4295699 1.4295699 1.4723536 1.4723536 1.5419462 1.5419462 1.6519237 1.6519237 1.6614870 1.6614870 1.7401985 1.7401985 1.7637024 1.7637024 1.8295233 1.8295233 1.8795007 1.8795007 1.9097595 1.9097595 1.9481289 1.9481289 1.9951423 1.9951423 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32207 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116782 -6.5116782 -6.5045832 -6.5045832 -6.5045303 -6.5045303 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161935 -1.5161935 -1.5103200 -1.5103200 -1.5084706 -1.5084706 -1.5053978 -1.5053978 -1.5035572 -1.5035572 -1.5027321 -1.5027321 -1.5017385 -1.5017385 -1.5014035 -1.5014035 -1.4990799 -1.4990799 -1.4969452 -1.4969452 -0.2270187 -0.2270187 -0.1333148 -0.1333148 0.2668470 0.2668470 0.4151949 0.4151949 0.4842334 0.4842334 0.4931610 0.4931610 0.5144003 0.5144003 0.5165956 0.5165956 0.5438677 0.5438677 0.7088883 0.7088883 0.8426574 0.8426574 0.8876167 0.8876167 0.9566568 0.9566568 1.0464263 1.0464263 1.1609811 1.1609811 1.2532945 1.2532945 1.3326777 1.3326777 1.4295498 1.4295498 1.4727251 1.4727251 1.5424467 1.5424467 1.6518970 1.6518970 1.6614466 1.6614466 1.7395565 1.7395565 1.7632497 1.7632497 1.8288318 1.8288318 1.8792485 1.8792485 1.9097960 1.9097960 1.9482802 1.9482802 1.9954244 1.9954244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32320 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140894 -6.5140894 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116782 -6.5116782 -6.5045831 -6.5045831 -6.5045304 -6.5045304 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161934 -1.5161934 -1.5103201 -1.5103201 -1.5084705 -1.5084705 -1.5053978 -1.5053978 -1.5035552 -1.5035552 -1.5027346 -1.5027346 -1.5017371 -1.5017371 -1.5014044 -1.5014044 -1.4990784 -1.4990784 -1.4969459 -1.4969459 -0.2268953 -0.2268953 -0.1335477 -0.1335477 0.2673047 0.2673047 0.4150750 0.4150750 0.4840444 0.4840444 0.4931398 0.4931398 0.5144233 0.5144233 0.5166524 0.5166524 0.5438104 0.5438104 0.7086052 0.7086052 0.8425051 0.8425051 0.8877656 0.8877656 0.9564368 0.9564368 1.0469016 1.0469016 1.1609761 1.1609761 1.2533091 1.2533091 1.3327660 1.3327660 1.4295411 1.4295411 1.4730963 1.4730963 1.5429475 1.5429475 1.6518701 1.6518701 1.6614055 1.6614055 1.7389133 1.7389133 1.7627984 1.7627984 1.8281368 1.8281368 1.8789981 1.8789981 1.9098318 1.9098318 1.9484326 1.9484326 1.9957003 1.9957003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5421.477 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3373.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32432 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116782 -6.5116782 -6.5045830 -6.5045830 -6.5045305 -6.5045305 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161933 -1.5161933 -1.5103202 -1.5103202 -1.5084705 -1.5084705 -1.5053978 -1.5053978 -1.5035533 -1.5035533 -1.5027371 -1.5027371 -1.5017357 -1.5017357 -1.5014053 -1.5014053 -1.4990769 -1.4990769 -1.4969465 -1.4969465 -0.2267717 -0.2267717 -0.1337802 -0.1337802 0.2677624 0.2677624 0.4149537 0.4149537 0.4838556 0.4838556 0.4931187 0.4931187 0.5144462 0.5144462 0.5167095 0.5167095 0.5437533 0.5437533 0.7083233 0.7083233 0.8423535 0.8423535 0.8879148 0.8879148 0.9562166 0.9562166 1.0473774 1.0473774 1.1609710 1.1609710 1.2533182 1.2533182 1.3328500 1.3328500 1.4295437 1.4295437 1.4734673 1.4734673 1.5434486 1.5434486 1.6518430 1.6518430 1.6613639 1.6613639 1.7382691 1.7382691 1.7623486 1.7623486 1.8274386 1.8274386 1.8787494 1.8787494 1.9098669 1.9098669 1.9485862 1.9485862 1.9959696 1.9959696 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32545 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116781 -6.5116781 -6.5045829 -6.5045829 -6.5045305 -6.5045305 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161933 -1.5161933 -1.5103203 -1.5103203 -1.5084704 -1.5084704 -1.5053978 -1.5053978 -1.5035513 -1.5035513 -1.5027397 -1.5027397 -1.5017343 -1.5017343 -1.5014063 -1.5014063 -1.4990755 -1.4990755 -1.4969472 -1.4969472 -0.2266481 -0.2266481 -0.1340123 -0.1340123 0.2682200 0.2682200 0.4148311 0.4148311 0.4836672 0.4836672 0.4930978 0.4930978 0.5144689 0.5144689 0.5167670 0.5167670 0.5436962 0.5436962 0.7080425 0.7080425 0.8422026 0.8422026 0.8880644 0.8880644 0.9559964 0.9559964 1.0478537 1.0478537 1.1609656 1.1609656 1.2533216 1.2533216 1.3329296 1.3329296 1.4295577 1.4295577 1.4738380 1.4738380 1.5439500 1.5439500 1.6518157 1.6518157 1.6613217 1.6613217 1.7376239 1.7376239 1.7619003 1.7619003 1.8267373 1.8267373 1.8785023 1.8785023 1.9099011 1.9099011 1.9487408 1.9487408 1.9962321 1.9962321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 724 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 724 128 allocate hpanel 0.7 MB dimensions 724 128 allocate spanelus 0.7 MB dimensions 724 128 allocate slen 0.7 MB dimensions 724 128 allocate x2 0.7 MB dimensions 724 128 allocate legendre 9.2 MB dimensions 724 13 128 allocate al,bl (row) 0.2 MB dimensions 724 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 724 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 724 4 allocate phsc 0.0 MB dimensions 724 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6325.057 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6325.057 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3162.529 Mflops Seclr4(Backtransform (CPU)) : 0.010 1284.231 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.32658 0.00000 MATRIX SIZE 724 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140893 -6.5140893 -6.5140728 -6.5140728 -6.5120074 -6.5120074 -6.5116781 -6.5116781 -6.5045828 -6.5045828 -6.5045306 -6.5045306 -5.7619210 -5.7619210 -3.3037046 -3.3037046 -3.2772291 -3.2772291 -3.2565225 -3.2565225 -1.5161932 -1.5161932 -1.5103204 -1.5103204 -1.5084703 -1.5084703 -1.5053978 -1.5053978 -1.5035494 -1.5035494 -1.5027422 -1.5027422 -1.5017329 -1.5017329 -1.5014072 -1.5014072 -1.4990740 -1.4990740 -1.4969479 -1.4969479 -0.2265245 -0.2265245 -0.1342438 -0.1342438 0.2686776 0.2686776 0.4147072 0.4147072 0.4834792 0.4834792 0.4930769 0.4930769 0.5144916 0.5144916 0.5168248 0.5168248 0.5436393 0.5436393 0.7077630 0.7077630 0.8420526 0.8420526 0.8882144 0.8882144 0.9557761 0.9557761 1.0483304 1.0483304 1.1609600 1.1609600 1.2533196 1.2533196 1.3330049 1.3330049 1.4295830 1.4295830 1.4742084 1.4742084 1.5444516 1.5444516 1.6517883 1.6517883 1.6612789 1.6612789 1.7369779 1.7369779 1.7614535 1.7614535 1.8260329 1.8260329 1.8782570 1.8782570 1.9099346 1.9099346 1.9488965 1.9488965 1.9964874 1.9964874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 255.289379119873 Maximum CPU time: 253.860000000000