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 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 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 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-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 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 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 0.141105E+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 0.251550E-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 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+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 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.35556 1075 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141986 -6.5141968 -6.5141793 -6.5141758 -6.5119922 -6.5119898 -6.5116629 -6.5116613 -6.5045642 -6.5045590 -6.5045072 -6.5045037 -5.7618608 -5.7618604 -3.3046783 -3.3046774 -3.2771400 -3.2771398 -3.2564288 -3.2564282 -1.5116071 -1.5115009 -1.5110768 -1.5109680 -1.5073207 -1.5072277 -1.5045542 -1.5044974 -1.5040279 -1.5039257 -1.5028258 -1.5028042 -1.5019439 -1.5018012 -1.5002540 -1.5002166 -1.4988086 -1.4986571 -1.4968064 -1.4966813 -0.1421412 -0.1239561 0.0227655 0.0277684 0.2635820 0.2733818 0.3396587 0.3489001 0.4171149 0.4196708 0.4511159 0.4559775 0.4724257 0.4780681 0.4928501 0.4973358 0.5507004 0.5597801 0.6476151 0.6489422 0.6720750 0.6766740 0.7843236 0.7995695 0.8527596 0.8688312 0.9811483 1.0063426 1.0581592 1.0708309 1.1226442 1.1577553 1.2445658 1.2464685 1.3397787 1.3720074 1.4978171 1.5024158 1.5751064 1.5987395 1.6021258 1.6636063 1.6922270 1.7316606 1.8020731 1.8332118 1.8518532 1.8676083 1.9064504 1.9236000 1.9443344 1.9752574 1.9869528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 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 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.37778 1076 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5142025 -6.5141903 -6.5141857 -6.5119920 -6.5119863 -6.5116612 -6.5116608 -6.5045635 -6.5045581 -6.5045035 -6.5045009 -5.7618572 -5.7618569 -3.3047412 -3.3047409 -3.2771340 -3.2771331 -3.2564236 -3.2564229 -1.5115610 -1.5113709 -1.5111502 -1.5110002 -1.5074610 -1.5073864 -1.5047004 -1.5046362 -1.5041529 -1.5040643 -1.5024121 -1.5023350 -1.5018744 -1.5017728 -1.5000168 -1.4999422 -1.4987559 -1.4986348 -1.4967506 -1.4966757 -0.1275526 -0.1101952 0.0289204 0.0334832 0.2482163 0.2573596 0.3441535 0.3518979 0.4123327 0.4129974 0.4536329 0.4543197 0.4686112 0.4747821 0.4918221 0.4962028 0.5503651 0.5593190 0.6484752 0.6494835 0.6685626 0.6741745 0.7814162 0.7903443 0.8517546 0.8758588 0.9756287 1.0010519 1.0504302 1.0613665 1.1107975 1.1414030 1.2301776 1.2456146 1.3325157 1.3531654 1.4873963 1.4953182 1.5849789 1.5957222 1.6081137 1.6724098 1.6979296 1.7332578 1.8063277 1.8255360 1.8561639 1.8735514 1.9278622 1.9442439 1.9522162 1.9664279 1.9907848 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1913.734 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.45455 0.40000 1077 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142080 -6.5142077 -6.5141927 -6.5141915 -6.5119904 -6.5119858 -6.5116601 -6.5116589 -6.5045635 -6.5045570 -6.5045012 -6.5044981 -5.7618540 -5.7618538 -3.3047954 -3.3047952 -3.2771288 -3.2771280 -3.2564187 -3.2564183 -1.5115821 -1.5114494 -1.5110121 -1.5108899 -1.5075281 -1.5074793 -1.5048161 -1.5047471 -1.5042360 -1.5041539 -1.5020632 -1.5020032 -1.5017767 -1.5016898 -1.4997627 -1.4997266 -1.4987218 -1.4986135 -1.4967207 -1.4966739 -0.1129140 -0.0967256 0.0330227 0.0374894 0.2344752 0.2425637 0.3475578 0.3529269 0.4067043 0.4099647 0.4507010 0.4538888 0.4677567 0.4724964 0.4920842 0.4962214 0.5501527 0.5587367 0.6491987 0.6502104 0.6667502 0.6736426 0.7745119 0.7802476 0.8552836 0.8845329 0.9688106 0.9931125 1.0484735 1.0521464 1.1056909 1.1258321 1.2125860 1.2439954 1.3306370 1.3397661 1.4734245 1.4854589 1.5899117 1.6014938 1.6182057 1.6806916 1.7031863 1.7317332 1.8077908 1.8185851 1.8521734 1.8681428 1.9330480 1.9495792 1.9640881 1.9848610 1.9930221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.42222 1078 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142146 -6.5142114 -6.5141988 -6.5141967 -6.5119864 -6.5119847 -6.5116576 -6.5116562 -6.5045639 -6.5045554 -6.5044992 -6.5044922 -5.7618513 -5.7618512 -3.3048405 -3.3048401 -3.2771236 -3.2771234 -3.2564148 -3.2564139 -1.5116631 -1.5115564 -1.5108846 -1.5107705 -1.5075629 -1.5075194 -1.5049232 -1.5048638 -1.5043212 -1.5042568 -1.5019019 -1.5018260 -1.5015551 -1.5014966 -1.4995564 -1.4995436 -1.4986330 -1.4985663 -1.4966989 -1.4966735 -0.0986535 -0.0841770 0.0346998 0.0394238 0.2236151 0.2304978 0.3474634 0.3513440 0.4034896 0.4101415 0.4468890 0.4527912 0.4679246 0.4709944 0.4930374 0.4967941 0.5501763 0.5580732 0.6498809 0.6509758 0.6661301 0.6743040 0.7657579 0.7705195 0.8623718 0.8932811 0.9621022 0.9826800 1.0408086 1.0525010 1.1014156 1.1191566 1.1937347 1.2378179 1.3301791 1.3359077 1.4592576 1.4729922 1.5942894 1.6105211 1.6306092 1.6875863 1.7071141 1.7264938 1.8052676 1.8148084 1.8480898 1.8648878 1.9211705 1.9460176 1.9706818 1.9920165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.44444 1079 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142175 -6.5142022 -6.5142013 -6.5119856 -6.5119816 -6.5116557 -6.5116552 -6.5045639 -6.5045555 -6.5044967 -6.5044868 -5.7618493 -5.7618492 -3.3048751 -3.3048749 -3.2771203 -3.2771198 -3.2564113 -3.2564109 -1.5117077 -1.5116262 -1.5107845 -1.5106860 -1.5076196 -1.5075586 -1.5050058 -1.5049449 -1.5044030 -1.5043268 -1.5018955 -1.5017827 -1.5013114 -1.5012644 -1.4994097 -1.4993687 -1.4986109 -1.4985089 -1.4966688 -1.4966620 -0.0854270 -0.0735195 0.0343189 0.0391549 0.2160059 0.2218757 0.3441344 0.3478781 0.4038399 0.4121224 0.4437500 0.4515424 0.4674776 0.4703512 0.4939847 0.4975357 0.5504952 0.5573661 0.6505148 0.6516485 0.6662482 0.6755124 0.7576841 0.7618096 0.8712264 0.9007241 0.9568694 0.9719094 1.0301611 1.0572917 1.0940204 1.1255990 1.1747852 1.2272579 1.3307273 1.3394309 1.4467502 1.4598865 1.5998098 1.6185157 1.6442718 1.6925328 1.7088966 1.7181848 1.8021453 1.8122317 1.8455158 1.8656662 1.9085633 1.9384731 1.9699852 1.9979930 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.46667 1080 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142221 -6.5142182 -6.5142084 -6.5142040 -6.5119858 -6.5119801 -6.5116554 -6.5116547 -6.5045649 -6.5045557 -6.5044966 -6.5044858 -5.7618480 -5.7618479 -3.3048993 -3.3048982 -3.2771181 -3.2771177 -3.2564093 -3.2564090 -1.5117418 -1.5117038 -1.5107256 -1.5106230 -1.5076733 -1.5075835 -1.5050625 -1.5050071 -1.5044930 -1.5043589 -1.5018941 -1.5017652 -1.5011561 -1.5011138 -1.4993120 -1.4992758 -1.4986027 -1.4985084 -1.4966658 -1.4966533 -0.0742307 -0.0661317 0.0331006 0.0371902 0.2113983 0.2166865 0.3403368 0.3438012 0.4062747 0.4141138 0.4416411 0.4505712 0.4665421 0.4702464 0.4945387 0.4981861 0.5510266 0.5566825 0.6510104 0.6521570 0.6666790 0.6767222 0.7519331 0.7548867 0.8799534 0.9055218 0.9538833 0.9627210 1.0223460 1.0570948 1.0946420 1.1354601 1.1573406 1.2152734 1.3342668 1.3433327 1.4377961 1.4481953 1.6050494 1.6242838 1.6582335 1.6953264 1.7052181 1.7114475 1.8004359 1.8103354 1.8440777 1.8688011 1.8991588 1.9292762 1.9711038 1.9923025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.48889 1081 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142199 -6.5142124 -6.5142074 -6.5119852 -6.5119807 -6.5116556 -6.5116535 -6.5045648 -6.5045571 -6.5044943 -6.5044867 -5.7618474 -5.7618473 -3.3049114 -3.3049107 -3.2771169 -3.2771166 -3.2564084 -3.2564081 -1.5118076 -1.5117361 -1.5106812 -1.5106102 -1.5076676 -1.5076260 -1.5050820 -1.5050573 -1.5044658 -1.5044553 -1.5018909 -1.5017765 -1.5010812 -1.5010477 -1.4992545 -1.4992199 -1.4986067 -1.4985115 -1.4966624 -1.4966446 -0.0664605 -0.0635062 0.0325282 0.0349558 0.2092856 0.2143658 0.3380585 0.3410732 0.4084992 0.4149946 0.4406539 0.4500361 0.4658698 0.4702470 0.4947511 0.4985510 0.5514849 0.5562000 0.6512811 0.6524323 0.6670334 0.6774648 0.7493823 0.7506105 0.8859449 0.9072524 0.9534584 0.9565716 1.0184389 1.0541226 1.1007253 1.1428348 1.1450225 1.2065752 1.3377806 1.3453011 1.4338910 1.4403650 1.6083179 1.6272193 1.6704305 1.6927714 1.6992692 1.7101463 1.7997240 1.8097180 1.8432836 1.8712963 1.8948205 1.9225810 1.9752271 1.9839347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.00000 1082 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140973 -6.5140973 -6.5140463 -6.5140463 -6.5119899 -6.5119899 -6.5116749 -6.5116749 -6.5045781 -6.5045781 -6.5045219 -6.5045219 -5.7619160 -5.7619160 -3.3036956 -3.3036956 -3.2772317 -3.2772317 -3.2565099 -3.2565099 -1.5161030 -1.5161030 -1.5101753 -1.5101753 -1.5083981 -1.5083981 -1.5050790 -1.5050790 -1.5034538 -1.5034538 -1.5024277 -1.5024277 -1.5016123 -1.5016123 -1.5014528 -1.5014528 -1.4990696 -1.4990696 -1.4970123 -1.4970123 -0.2587916 -0.2587916 -0.0644736 -0.0644736 0.2271910 0.2271910 0.3707412 0.3707412 0.4612207 0.4612207 0.4998647 0.4998647 0.5097569 0.5097569 0.5375682 0.5375682 0.5507688 0.5507688 0.7318303 0.7318303 0.8286142 0.8286142 0.8356079 0.8356079 1.0381754 1.0381754 1.1072377 1.1072377 1.1635864 1.1635864 1.3369236 1.3369236 1.4158736 1.4158736 1.4353352 1.4353352 1.4463247 1.4463247 1.5099843 1.5099843 1.5962813 1.5962813 1.6080302 1.6080302 1.6212872 1.6212872 1.7425096 1.7425096 1.7719305 1.7719305 1.8054574 1.8054574 1.8764063 1.8764063 1.9245974 1.9245974 1.9784435 1.9784435 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 98 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.02222 1083 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140977 -6.5140499 -6.5140499 -6.5119896 -6.5119896 -6.5116745 -6.5116745 -6.5045767 -6.5045767 -6.5045212 -6.5045212 -5.7619157 -5.7619157 -3.3037016 -3.3037016 -3.2772311 -3.2772311 -3.2565094 -3.2565094 -1.5161079 -1.5161079 -1.5101789 -1.5101789 -1.5084386 -1.5084386 -1.5051141 -1.5051141 -1.5034488 -1.5034488 -1.5024487 -1.5024487 -1.5016084 -1.5016084 -1.5014497 -1.5014497 -1.4990575 -1.4990575 -1.4969814 -1.4969814 -0.2582734 -0.2582734 -0.0640405 -0.0640405 0.2276658 0.2276658 0.3711375 0.3711375 0.4608057 0.4608057 0.5000488 0.5000488 0.5094833 0.5094833 0.5377261 0.5377261 0.5507161 0.5507161 0.7318998 0.7318998 0.8242833 0.8242833 0.8354040 0.8354040 1.0316320 1.0316320 1.1077034 1.1077034 1.1701692 1.1701692 1.3375212 1.3375212 1.4114557 1.4114557 1.4263252 1.4263252 1.4515729 1.4515729 1.5196270 1.5196270 1.5820870 1.5820870 1.6113527 1.6113527 1.6322782 1.6322782 1.7388101 1.7388101 1.7636668 1.7636668 1.8212267 1.8212267 1.8723156 1.8723156 1.9225339 1.9225339 1.9854145 1.9854145 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 98 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.04444 1084 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5141013 -6.5140511 -6.5140511 -6.5119859 -6.5119859 -6.5116747 -6.5116747 -6.5045742 -6.5045742 -6.5045222 -6.5045222 -5.7619147 -5.7619147 -3.3037196 -3.3037196 -3.2772294 -3.2772294 -3.2565085 -3.2565085 -1.5160033 -1.5160033 -1.5100417 -1.5100417 -1.5084570 -1.5084570 -1.5051557 -1.5051557 -1.5033890 -1.5033890 -1.5024379 -1.5024379 -1.5016881 -1.5016881 -1.5014677 -1.5014677 -1.4990431 -1.4990431 -1.4969390 -1.4969390 -0.2567196 -0.2567196 -0.0627430 -0.0627430 0.2290860 0.2290860 0.3723225 0.3723225 0.4595949 0.4595949 0.5003713 0.5003713 0.5088673 0.5088673 0.5380886 0.5380886 0.5505731 0.5505731 0.7320165 0.7320165 0.8112521 0.8112521 0.8361117 0.8361117 1.0139717 1.0139717 1.1087790 1.1087790 1.1882266 1.1882266 1.3321258 1.3321258 1.4047879 1.4047879 1.4193541 1.4193541 1.4546720 1.4546720 1.5318653 1.5318653 1.5757470 1.5757470 1.6116688 1.6116688 1.6436596 1.6436596 1.7304214 1.7304214 1.7622214 1.7622214 1.8409262 1.8409262 1.8644714 1.8644714 1.9254901 1.9254901 1.9979687 1.9979687 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 96 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.06667 1085 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5141041 -6.5140566 -6.5140566 -6.5119869 -6.5119869 -6.5116752 -6.5116752 -6.5045730 -6.5045730 -6.5045230 -6.5045230 -5.7619131 -5.7619131 -3.3037484 -3.3037484 -3.2772268 -3.2772268 -3.2565060 -3.2565060 -1.5158487 -1.5158487 -1.5098478 -1.5098478 -1.5085849 -1.5085849 -1.5052445 -1.5052445 -1.5033443 -1.5033443 -1.5024334 -1.5024334 -1.5017445 -1.5017445 -1.5014970 -1.5014970 -1.4990550 -1.4990550 -1.4969361 -1.4969361 -0.2541322 -0.2541322 -0.0605879 -0.0605879 0.2314412 0.2314412 0.3742724 0.3742724 0.4577015 0.4577015 0.5001362 0.5001362 0.5085613 0.5085613 0.5383220 0.5383220 0.5504049 0.5504049 0.7317650 0.7317650 0.7925466 0.7925466 0.8378061 0.8378061 0.9889177 0.9889177 1.1099794 1.1099794 1.2138435 1.2138435 1.3131206 1.3131206 1.4007280 1.4007280 1.4204235 1.4204235 1.4581510 1.4581510 1.5276153 1.5276153 1.5897367 1.5897367 1.6121273 1.6121273 1.6455870 1.6455870 1.7272908 1.7272908 1.7704192 1.7704192 1.8370598 1.8370598 1.8726145 1.8726145 1.9405068 1.9405068 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.50000 0.08889 1086 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5141153 -6.5140636 -6.5140636 -6.5119881 -6.5119881 -6.5116744 -6.5116744 -6.5045715 -6.5045715 -6.5045233 -6.5045233 -5.7619109 -5.7619109 -3.3037887 -3.3037887 -3.2772231 -3.2772231 -3.2565024 -3.2565024 -1.5156994 -1.5156994 -1.5095646 -1.5095646 -1.5087307 -1.5087307 -1.5053306 -1.5053306 -1.5032921 -1.5032921 -1.5024173 -1.5024173 -1.5019093 -1.5019093 -1.5015766 -1.5015766 -1.4990226 -1.4990226 -1.4969578 -1.4969578 -0.2505155 -0.2505155 -0.0575852 -0.0575852 0.2347130 0.2347130 0.3769441 0.3769441 0.4552510 0.4552510 0.4985381 0.4985381 0.5092353 0.5092353 0.5378786 0.5378786 0.5503518 0.5503518 0.7297834 0.7297834 0.7726388 0.7726388 0.8402605 0.8402605 0.9595812 0.9595812 1.1109717 1.1109717 1.2393463 1.2393463 1.2917772 1.2917772 1.3840946 1.3840946 1.4313804 1.4313804 1.4676160 1.4676160 1.5227845 1.5227845 1.5878361 1.5878361 1.6172170 1.6172170 1.6586551 1.6586551 1.7249448 1.7249448 1.7800197 1.7800197 1.8334456 1.8334456 1.8832880 1.8832880 1.9627122 1.9627122 1.9970354 1.9970354 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.50000 0.11111 1087 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141158 -6.5141158 -6.5140690 -6.5140690 -6.5119882 -6.5119882 -6.5116731 -6.5116731 -6.5045705 -6.5045705 -6.5045233 -6.5045233 -5.7619080 -5.7619080 -3.3038378 -3.3038378 -3.2772184 -3.2772184 -3.2564984 -3.2564984 -1.5153765 -1.5153765 -1.5091831 -1.5091831 -1.5088550 -1.5088550 -1.5054314 -1.5054314 -1.5031813 -1.5031813 -1.5024339 -1.5024339 -1.5019936 -1.5019936 -1.5016646 -1.5016646 -1.4990088 -1.4990088 -1.4969485 -1.4969485 -0.2458748 -0.2458748 -0.0537505 -0.0537505 0.2388728 0.2388728 0.3802661 0.3802661 0.4523413 0.4523413 0.4955621 0.4955621 0.5107067 0.5107067 0.5361152 0.5361152 0.5506226 0.5506226 0.7222006 0.7222006 0.7579162 0.7579162 0.8433512 0.8433512 0.9281421 0.9281421 1.1113380 1.1113380 1.2376374 1.2376374 1.2986692 1.2986692 1.3604362 1.3604362 1.4385168 1.4385168 1.4816681 1.4816681 1.5227264 1.5227264 1.5774816 1.5774816 1.6189591 1.6189591 1.6833410 1.6833410 1.7223312 1.7223312 1.7829096 1.7829096 1.8450203 1.8450203 1.8922471 1.8922471 1.9714656 1.9714656 1.9962244 1.9962244 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= 0.12500 0.50000 0.13333 1088 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141224 -6.5140806 -6.5140806 -6.5119891 -6.5119891 -6.5116737 -6.5116737 -6.5045700 -6.5045700 -6.5045231 -6.5045231 -5.7619048 -5.7619048 -3.3038968 -3.3038968 -3.2772128 -3.2772128 -3.2564937 -3.2564937 -1.5150505 -1.5150505 -1.5090576 -1.5090576 -1.5087484 -1.5087484 -1.5056142 -1.5056142 -1.5031120 -1.5031120 -1.5024908 -1.5024908 -1.5021188 -1.5021188 -1.5017318 -1.5017318 -1.4990035 -1.4990035 -1.4969365 -1.4969365 -0.2402185 -0.2402185 -0.0491063 -0.0491063 0.2438805 0.2438805 0.3841169 0.3841169 0.4490149 0.4490149 0.4913915 0.4913915 0.5124017 0.5124017 0.5325700 0.5325700 0.5512644 0.5512644 0.7068686 0.7068686 0.7524919 0.7524919 0.8468975 0.8468975 0.8961886 0.8961886 1.1102606 1.1102606 1.2136984 1.2136984 1.3234421 1.3234421 1.3385424 1.3385424 1.4422531 1.4422531 1.4899901 1.4899901 1.5214203 1.5214203 1.5805075 1.5805075 1.6201180 1.6201180 1.6892072 1.6892072 1.7365464 1.7365464 1.7868004 1.7868004 1.8585634 1.8585634 1.9023524 1.9023524 1.9694045 1.9694045 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.15556 1089 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141289 -6.5141289 -6.5140925 -6.5140925 -6.5119893 -6.5119893 -6.5116695 -6.5116695 -6.5045677 -6.5045677 -6.5045193 -6.5045193 -5.7619009 -5.7619009 -3.3039640 -3.3039640 -3.2772058 -3.2772058 -3.2564873 -3.2564873 -1.5146637 -1.5146637 -1.5092572 -1.5092572 -1.5082874 -1.5082874 -1.5057429 -1.5057429 -1.5030916 -1.5030916 -1.5025153 -1.5025153 -1.5022211 -1.5022211 -1.5017536 -1.5017536 -1.4989420 -1.4989420 -1.4968936 -1.4968936 -0.2335571 -0.2335571 -0.0436826 -0.0436826 0.2496814 0.2496814 0.3882831 0.3882831 0.4452565 0.4452565 0.4859369 0.4859369 0.5137588 0.5137588 0.5273459 0.5273459 0.5521410 0.5521410 0.6895016 0.6895016 0.7521003 0.7521003 0.8499996 0.8499996 0.8656900 0.8656900 1.1061366 1.1061366 1.1896787 1.1896787 1.3016993 1.3016993 1.3592629 1.3592629 1.4450961 1.4450961 1.4912791 1.4912791 1.5200471 1.5200471 1.5892278 1.5892278 1.6283761 1.6283761 1.6837015 1.6837015 1.7559430 1.7559430 1.7990453 1.7990453 1.8660513 1.8660513 1.9121711 1.9121711 1.9805054 1.9805054 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.17778 1090 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141350 -6.5141350 -6.5141037 -6.5141037 -6.5119891 -6.5119891 -6.5116670 -6.5116670 -6.5045648 -6.5045648 -6.5045161 -6.5045161 -5.7618968 -5.7618968 -3.3040374 -3.3040374 -3.2771986 -3.2771986 -3.2564807 -3.2564807 -1.5142799 -1.5142799 -1.5094597 -1.5094597 -1.5077283 -1.5077283 -1.5058833 -1.5058833 -1.5031338 -1.5031338 -1.5025252 -1.5025252 -1.5022856 -1.5022856 -1.5017184 -1.5017184 -1.4988702 -1.4988702 -1.4968761 -1.4968761 -0.2259052 -0.2259052 -0.0375211 -0.0375211 0.2561959 0.2561959 0.3923240 0.3923240 0.4410256 0.4410256 0.4788988 0.4788988 0.5136429 0.5136429 0.5217685 0.5217685 0.5530532 0.5530532 0.6744325 0.6744325 0.7530139 0.7530139 0.8335639 0.8335639 0.8568118 0.8568118 1.0966289 1.0966289 1.1712035 1.1712035 1.2730962 1.2730962 1.3703248 1.3703248 1.4501940 1.4501940 1.4963555 1.4963555 1.5243627 1.5243627 1.5838411 1.5838411 1.6453068 1.6453068 1.6882349 1.6882349 1.7664219 1.7664219 1.8114074 1.8114074 1.8795101 1.8795101 1.9204689 1.9204689 1.9977907 1.9977907 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.20000 1091 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141432 -6.5141432 -6.5141143 -6.5141143 -6.5119881 -6.5119881 -6.5116673 -6.5116673 -6.5045642 -6.5045642 -6.5045150 -6.5045150 -5.7618924 -5.7618924 -3.3041162 -3.3041162 -3.2771912 -3.2771912 -3.2564743 -3.2564743 -1.5139023 -1.5139023 -1.5096523 -1.5096523 -1.5071680 -1.5071680 -1.5060472 -1.5060472 -1.5032627 -1.5032627 -1.5026422 -1.5026422 -1.5022416 -1.5022416 -1.5016768 -1.5016768 -1.4988502 -1.4988502 -1.4968577 -1.4968577 -0.2172819 -0.2172819 -0.0306769 -0.0306769 0.2633058 0.2633058 0.3952372 0.3952372 0.4364396 0.4364396 0.4702209 0.4702209 0.5097052 0.5097052 0.5189715 0.5189715 0.5538561 0.5538561 0.6630697 0.6630697 0.7527490 0.7527490 0.8083863 0.8083863 0.8605647 0.8605647 1.0809484 1.0809484 1.1595163 1.1595163 1.2454961 1.2454961 1.3611111 1.3611111 1.4557042 1.4557042 1.5079049 1.5079049 1.5383550 1.5383550 1.5726914 1.5726914 1.6546285 1.6546285 1.7064360 1.7064360 1.7756187 1.7756187 1.8137413 1.8137413 1.9058082 1.9058082 1.9317526 1.9317526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.22222 1092 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141518 -6.5141518 -6.5141217 -6.5141217 -6.5119877 -6.5119877 -6.5116664 -6.5116664 -6.5045640 -6.5045640 -6.5045141 -6.5045141 -5.7618877 -5.7618877 -3.3041982 -3.3041982 -3.2771832 -3.2771832 -3.2564676 -3.2564676 -1.5135004 -1.5135004 -1.5098574 -1.5098574 -1.5065731 -1.5065731 -1.5061426 -1.5061426 -1.5034210 -1.5034210 -1.5028287 -1.5028287 -1.5021600 -1.5021600 -1.5015640 -1.5015640 -1.4988360 -1.4988360 -1.4968370 -1.4968370 -0.2077122 -0.2077122 -0.0232233 -0.0232233 0.2708288 0.2708288 0.3946937 0.3946937 0.4325719 0.4325719 0.4608452 0.4608452 0.5038797 0.5038797 0.5177338 0.5177338 0.5544844 0.5544844 0.6553920 0.6553920 0.7470663 0.7470663 0.7912795 0.7912795 0.8642065 0.8642065 1.0617530 1.0617530 1.1514115 1.1514115 1.2207217 1.2207217 1.3412919 1.3412919 1.4565607 1.4565607 1.5104833 1.5104833 1.5603482 1.5603482 1.5743404 1.5743404 1.6599062 1.6599062 1.7183672 1.7183672 1.7917361 1.7917361 1.8183058 1.8183058 1.9253358 1.9253358 1.9570411 1.9570411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.24444 1093 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141598 -6.5141598 -6.5141319 -6.5141319 -6.5119883 -6.5119883 -6.5116638 -6.5116638 -6.5045633 -6.5045633 -6.5045114 -6.5045114 -5.7618829 -5.7618829 -3.3042825 -3.3042825 -3.2771758 -3.2771758 -3.2564605 -3.2564605 -1.5131009 -1.5131009 -1.5100674 -1.5100674 -1.5064703 -1.5064703 -1.5058164 -1.5058164 -1.5036066 -1.5036066 -1.5029953 -1.5029953 -1.5020731 -1.5020731 -1.5013890 -1.5013890 -1.4988272 -1.4988272 -1.4968130 -1.4968130 -0.1972287 -0.1972287 -0.0152609 -0.0152609 0.2784461 0.2784461 0.3874849 0.3874849 0.4317345 0.4317345 0.4523889 0.4523889 0.4985035 0.4985035 0.5157353 0.5157353 0.5549101 0.5549101 0.6507373 0.6507373 0.7330471 0.7330471 0.7858970 0.7858970 0.8667953 0.8667953 1.0425578 1.0425578 1.1418477 1.1418477 1.2010771 1.2010771 1.3183082 1.3183082 1.4501247 1.4501247 1.5067663 1.5067663 1.5639908 1.5639908 1.6066868 1.6066868 1.6676360 1.6676360 1.7177786 1.7177786 1.8036242 1.8036242 1.8431779 1.8431779 1.9349684 1.9349684 1.9825402 1.9825402 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 94 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= 0.12500 0.50000 0.26667 1094 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141692 -6.5141692 -6.5141484 -6.5141484 -6.5119906 -6.5119906 -6.5116647 -6.5116647 -6.5045649 -6.5045649 -6.5045107 -6.5045107 -5.7618782 -5.7618782 -3.3043678 -3.3043678 -3.2771682 -3.2771682 -3.2564537 -3.2564537 -1.5127121 -1.5127121 -1.5103355 -1.5103355 -1.5066578 -1.5066578 -1.5052712 -1.5052712 -1.5038357 -1.5038357 -1.5031993 -1.5031993 -1.5020389 -1.5020389 -1.5012062 -1.5012062 -1.4988048 -1.4988048 -1.4968173 -1.4968173 -0.1858752 -0.1858752 -0.0069243 -0.0069243 0.2855305 0.2855305 0.3739589 0.3739589 0.4341122 0.4341122 0.4457921 0.4457921 0.4937829 0.4937829 0.5123485 0.5123485 0.5551614 0.5551614 0.6482982 0.6482982 0.7159639 0.7159639 0.7873344 0.7873344 0.8675876 0.8675876 1.0258918 1.0258918 1.1274434 1.1274434 1.1878509 1.1878509 1.2958281 1.2958281 1.4352547 1.4352547 1.5048383 1.5048383 1.5706353 1.5706353 1.6271473 1.6271473 1.6857347 1.6857347 1.7177000 1.7177000 1.8094264 1.8094264 1.8809883 1.8809883 1.9412247 1.9412247 1.9853438 1.9853438 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.28889 1095 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141741 -6.5141741 -6.5141576 -6.5141576 -6.5119898 -6.5119898 -6.5116637 -6.5116637 -6.5045645 -6.5045645 -6.5045079 -6.5045079 -5.7618735 -5.7618735 -3.3044510 -3.3044510 -3.2771605 -3.2771605 -3.2564468 -3.2564468 -1.5123356 -1.5123356 -1.5105345 -1.5105345 -1.5068193 -1.5068193 -1.5046496 -1.5046496 -1.5040231 -1.5040231 -1.5033645 -1.5033645 -1.5019793 -1.5019793 -1.5009589 -1.5009589 -1.4987767 -1.4987767 -1.4968017 -1.4968017 -0.1737105 -0.1737105 0.0016043 0.0016043 0.2906559 0.2906559 0.3583852 0.3583852 0.4354758 0.4354758 0.4431047 0.4431047 0.4894041 0.4894041 0.5076385 0.5076385 0.5552762 0.5552762 0.6473532 0.6473532 0.7004588 0.7004588 0.7909768 0.7909768 0.8661091 0.8661091 1.0132672 1.0132672 1.1092806 1.1092806 1.1782751 1.1782751 1.2763648 1.2763648 1.4149473 1.4149473 1.5056497 1.5056497 1.5794178 1.5794178 1.6280620 1.6280620 1.6997951 1.6997951 1.7417544 1.7417544 1.8146445 1.8146445 1.9136367 1.9136367 1.9470588 1.9470588 1.9859792 1.9859792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.31111 1096 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141795 -6.5141795 -6.5141630 -6.5141630 -6.5119906 -6.5119906 -6.5116623 -6.5116623 -6.5045622 -6.5045622 -6.5045073 -6.5045073 -5.7618689 -5.7618689 -3.3045314 -3.3045314 -3.2771530 -3.2771530 -3.2564401 -3.2564401 -1.5120218 -1.5120218 -1.5107375 -1.5107375 -1.5069631 -1.5069631 -1.5041872 -1.5041872 -1.5040353 -1.5040353 -1.5035104 -1.5035104 -1.5019390 -1.5019390 -1.5006957 -1.5006957 -1.4987547 -1.4987547 -1.4967788 -1.4967788 -0.1608149 -0.1608149 0.0100768 0.0100768 0.2906655 0.2906655 0.3462751 0.3462751 0.4313485 0.4313485 0.4466798 0.4466798 0.4848696 0.4848696 0.5023619 0.5023619 0.5552850 0.5552850 0.6473339 0.6473339 0.6881226 0.6881226 0.7945366 0.7945366 0.8627922 0.8627922 1.0050286 1.0050286 1.0906121 1.0906121 1.1678146 1.1678146 1.2617893 1.2617893 1.3928250 1.3928250 1.5068092 1.5068092 1.5882872 1.5882872 1.6220006 1.6220006 1.7043054 1.7043054 1.7846639 1.7846639 1.8194826 1.8194826 1.9187170 1.9187170 1.9636149 1.9636149 1.9957538 1.9957538 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.33333 1097 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141916 -6.5141916 -6.5141713 -6.5141713 -6.5119907 -6.5119907 -6.5116630 -6.5116630 -6.5045606 -6.5045606 -6.5045061 -6.5045061 -5.7618646 -5.7618646 -3.3046080 -3.3046080 -3.2771464 -3.2771464 -3.2564339 -3.2564339 -1.5117655 -1.5117655 -1.5109328 -1.5109328 -1.5071400 -1.5071400 -1.5043547 -1.5043547 -1.5038773 -1.5038773 -1.5032944 -1.5032944 -1.5018960 -1.5018960 -1.5004721 -1.5004721 -1.4987356 -1.4987356 -1.4967379 -1.4967379 -0.1472984 -0.1472984 0.0181587 0.0181587 0.2822740 0.2822740 0.3422248 0.3422248 0.4255764 0.4255764 0.4511544 0.4511544 0.4797810 0.4797810 0.4978529 0.4978529 0.5552126 0.5552126 0.6478029 0.6478029 0.6792461 0.6792461 0.7960675 0.7960675 0.8595277 0.8595277 0.9999883 0.9999883 1.0742351 1.0742351 1.1541120 1.1541120 1.2524533 1.2524533 1.3713704 1.3713704 1.5059195 1.5059195 1.5937877 1.5937877 1.6194626 1.6194626 1.7087973 1.7087973 1.8218550 1.8218550 1.8296885 1.8296885 1.9117052 1.9117052 1.9709566 1.9709566 1.9971233 1.9971233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.35556 1098 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141989 -6.5141989 -6.5141787 -6.5141787 -6.5119896 -6.5119896 -6.5116623 -6.5116623 -6.5045605 -6.5045605 -6.5045040 -6.5045040 -5.7618606 -5.7618606 -3.3046781 -3.3046781 -3.2771397 -3.2771397 -3.2564280 -3.2564280 -1.5115536 -1.5115536 -1.5110369 -1.5110369 -1.5072899 -1.5072899 -1.5045271 -1.5045271 -1.5039994 -1.5039994 -1.5028077 -1.5028077 -1.5018406 -1.5018406 -1.5002299 -1.5002299 -1.4987034 -1.4987034 -1.4967276 -1.4967276 -0.1333175 -0.1333175 0.0254160 0.0254160 0.2678812 0.2678812 0.3444495 0.3444495 0.4192226 0.4192226 0.4543284 0.4543284 0.4746813 0.4746813 0.4951028 0.4951028 0.5550917 0.5550917 0.6484784 0.6484784 0.6735283 0.6735283 0.7936987 0.7936987 0.8590470 0.8590470 0.9955459 0.9955459 1.0625820 1.0625820 1.1377439 1.1377439 1.2462600 1.2462600 1.3526776 1.3526776 1.5010876 1.5010876 1.5943528 1.5943528 1.6258371 1.6258371 1.7135452 1.7135452 1.8242551 1.8242551 1.8594887 1.8594887 1.9153875 1.9153875 1.9701961 1.9701961 1.9922548 1.9922548 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.37778 1099 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5142057 -6.5141863 -6.5141863 -6.5119885 -6.5119885 -6.5116604 -6.5116604 -6.5045600 -6.5045600 -6.5045012 -6.5045012 -5.7618570 -5.7618570 -3.3047409 -3.3047409 -3.2771337 -3.2771337 -3.2564223 -3.2564223 -1.5114588 -1.5114588 -1.5110884 -1.5110884 -1.5074001 -1.5074001 -1.5046681 -1.5046681 -1.5040773 -1.5040773 -1.5024089 -1.5024089 -1.5017885 -1.5017885 -1.4999816 -1.4999816 -1.4986823 -1.4986823 -1.4967019 -1.4967019 -0.1190989 -0.1190989 0.0313172 0.0313172 0.2521823 0.2521823 0.3483016 0.3483016 0.4130134 0.4130134 0.4549722 0.4549722 0.4711245 0.4711245 0.4941204 0.4941204 0.5549647 0.5549647 0.6491839 0.6491839 0.6703759 0.6703759 0.7871176 0.7871176 0.8627237 0.8627237 0.9891026 0.9891026 1.0571106 1.0571106 1.1209597 1.1209597 1.2397214 1.2397214 1.3389025 1.3389025 1.4918131 1.4918131 1.5953977 1.5953977 1.6368516 1.6368516 1.7176053 1.7176053 1.8229898 1.8229898 1.8643147 1.8643147 1.9399711 1.9399711 1.9712577 1.9712577 1.9815918 1.9815918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.40000 1100 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5142078 -6.5141921 -6.5141921 -6.5119843 -6.5119843 -6.5116578 -6.5116578 -6.5045584 -6.5045584 -6.5044967 -6.5044967 -5.7618539 -5.7618539 -3.3047953 -3.3047953 -3.2771277 -3.2771277 -3.2564177 -3.2564177 -1.5115126 -1.5115126 -1.5109486 -1.5109486 -1.5075008 -1.5075008 -1.5047772 -1.5047772 -1.5041932 -1.5041932 -1.5019875 -1.5019875 -1.5016769 -1.5016769 -1.4997268 -1.4997268 -1.4986168 -1.4986168 -1.4966912 -1.4966912 -0.1049798 -0.1049798 0.0353073 0.0353073 0.2379316 0.2379316 0.3505891 0.3505891 0.4084172 0.4084172 0.4531284 0.4531284 0.4696516 0.4696516 0.4943697 0.4943697 0.5548960 0.5548960 0.6498801 0.6498801 0.6691304 0.6691304 0.7779882 0.7779882 0.8697479 0.8697479 0.9803215 0.9803215 1.0558894 1.0558894 1.1069926 1.1069926 1.2299790 1.2299790 1.3316967 1.3316967 1.4793388 1.4793388 1.5992198 1.5992198 1.6492280 1.6492280 1.7200456 1.7200456 1.8189613 1.8189613 1.8604684 1.8604684 1.9493217 1.9493217 1.9727673 1.9727673 1.9905103 1.9905103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.42222 1101 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142116 -6.5142116 -6.5141969 -6.5141969 -6.5119839 -6.5119839 -6.5116566 -6.5116566 -6.5045585 -6.5045585 -6.5044946 -6.5044946 -5.7618512 -5.7618512 -3.3048400 -3.3048400 -3.2771234 -3.2771234 -3.2564139 -3.2564139 -1.5115983 -1.5115983 -1.5108330 -1.5108330 -1.5075385 -1.5075385 -1.5048807 -1.5048807 -1.5042795 -1.5042795 -1.5018205 -1.5018205 -1.5015003 -1.5015003 -1.4995477 -1.4995477 -1.4985834 -1.4985834 -1.4966851 -1.4966851 -0.0914769 -0.0914769 0.0369974 0.0369974 0.2265058 0.2265058 0.3496877 0.3496877 0.4068785 0.4068785 0.4503855 0.4503855 0.4691170 0.4691170 0.4951680 0.4951680 0.5549296 0.5549296 0.6505368 0.6505368 0.6691428 0.6691428 0.7683370 0.7683370 0.8785830 0.8785830 0.9708185 0.9708185 1.0533107 1.0533107 1.1005798 1.1005798 1.2165168 1.2165168 1.3307302 1.3307302 1.4655834 1.4655834 1.6049421 1.6049421 1.6617208 1.6617208 1.7199822 1.7199822 1.8136660 1.8136660 1.8568709 1.8568709 1.9394501 1.9394501 1.9727976 1.9727976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.44444 1102 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142186 -6.5142025 -6.5142025 -6.5119870 -6.5119870 -6.5116568 -6.5116568 -6.5045615 -6.5045615 -6.5044948 -6.5044948 -5.7618493 -5.7618493 -3.3048752 -3.3048752 -3.2771205 -3.2771205 -3.2564119 -3.2564119 -1.5116866 -1.5116866 -1.5107468 -1.5107468 -1.5076043 -1.5076043 -1.5049982 -1.5049982 -1.5043753 -1.5043753 -1.5018531 -1.5018531 -1.5013284 -1.5013284 -1.4994164 -1.4994164 -1.4985936 -1.4985936 -1.4966840 -1.4966840 -0.0793884 -0.0793884 0.0364888 0.0364888 0.2184453 0.2184453 0.3461673 0.3461673 0.4081888 0.4081888 0.4478327 0.4478327 0.4687387 0.4687387 0.4959453 0.4959453 0.5550699 0.5550699 0.6511214 0.6511214 0.6698405 0.6698405 0.7597090 0.7597090 0.8877588 0.8877588 0.9621990 0.9621990 1.0461348 1.0461348 1.1039434 1.1039434 1.2009560 1.2009560 1.3338288 1.3338288 1.4524238 1.4524238 1.6111754 1.6111754 1.6736300 1.6736300 1.7170763 1.7170763 1.8085262 1.8085262 1.8551127 1.8551127 1.9265982 1.9265982 1.9781005 1.9781005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3210.986 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.46667 1103 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142170 -6.5142049 -6.5142049 -6.5119821 -6.5119821 -6.5116544 -6.5116544 -6.5045608 -6.5045608 -6.5044903 -6.5044903 -5.7618480 -5.7618480 -3.3048983 -3.3048983 -3.2771180 -3.2771180 -3.2564094 -3.2564094 -1.5116797 -1.5116797 -1.5106744 -1.5106744 -1.5076053 -1.5076053 -1.5050266 -1.5050266 -1.5043865 -1.5043865 -1.5018219 -1.5018219 -1.5011566 -1.5011566 -1.4992694 -1.4992694 -1.4985862 -1.4985862 -1.4966462 -1.4966462 -0.0699058 -0.0699058 0.0346650 0.0346650 0.2136061 0.2136061 0.3421576 0.3421576 0.4106158 0.4106158 0.4458787 0.4458787 0.4684179 0.4684179 0.4964547 0.4964547 0.5552571 0.5552571 0.6515742 0.6515742 0.6707200 0.6707200 0.7532452 0.7532452 0.8957140 0.8957140 0.9555504 0.9555504 1.0379813 1.0379813 1.1126628 1.1126628 1.1858505 1.1858505 1.3382843 1.3382843 1.4417554 1.4417554 1.6165100 1.6165100 1.6843538 1.6843538 1.7120097 1.7120097 1.8044446 1.8044446 1.8553185 1.8553185 1.9157315 1.9157315 1.9862517 1.9862517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.50000 0.48889 1104 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142238 -6.5142098 -6.5142098 -6.5119837 -6.5119837 -6.5116551 -6.5116551 -6.5045625 -6.5045625 -6.5044911 -6.5044911 -5.7618474 -5.7618474 -3.3049110 -3.3049110 -3.2771170 -3.2771170 -3.2564088 -3.2564088 -1.5117796 -1.5117796 -1.5106495 -1.5106495 -1.5076544 -1.5076544 -1.5050841 -1.5050841 -1.5044595 -1.5044595 -1.5018462 -1.5018462 -1.5010950 -1.5010950 -1.4992288 -1.4992288 -1.4985960 -1.4985960 -1.4966505 -1.4966505 -0.0645495 -0.0645495 0.0330744 0.0330744 0.2114278 0.2114278 0.3396243 0.3396243 0.4123623 0.4123623 0.4447826 0.4447826 0.4682120 0.4682120 0.4966703 0.4966703 0.5553871 0.5553871 0.6518193 0.6518193 0.6713121 0.6713121 0.7497659 0.7497659 0.9005428 0.9005428 0.9517939 0.9517939 1.0328960 1.0328960 1.1204900 1.1204900 1.1751908 1.1751908 1.3414588 1.3414588 1.4355829 1.4355829 1.6196085 1.6196085 1.6927325 1.6927325 1.7061498 1.7061498 1.8020860 1.8020860 1.8562813 1.8562813 1.9092103 1.9092103 1.9949474 1.9949474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1227.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.00000 1105 MATRIX SIZE 719 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140975 -6.5140575 -6.5140566 -6.5119963 -6.5119952 -6.5116892 -6.5116741 -6.5045902 -6.5045886 -6.5045662 -6.5044675 -5.7619187 -5.7619136 -3.3037022 -3.3036928 -3.2772323 -3.2772322 -3.2565124 -3.2565113 -1.5164891 -1.5159096 -1.5103169 -1.5100971 -1.5090663 -1.5078832 -1.5057263 -1.5048758 -1.5036629 -1.5033269 -1.5029723 -1.5021056 -1.5020945 -1.5020759 -1.5012454 -1.5011183 -1.4996116 -1.4987545 -1.4972974 -1.4964642 -0.3148731 -0.1426791 -0.0992973 -0.0806401 0.2092900 0.2301225 0.2768808 0.4211167 0.4591543 0.4638968 0.4964891 0.4973110 0.5121348 0.5158319 0.5280818 0.5403093 0.5548798 0.5621239 0.7061328 0.7646796 0.8565737 0.8753775 0.9157866 0.9570681 1.0145370 1.0213536 1.0301856 1.1181310 1.1320284 1.2553966 1.2690284 1.2708858 1.2949607 1.3683572 1.3705204 1.3806766 1.4186107 1.4479135 1.4878159 1.4937224 1.5032056 1.5122008 1.5386705 1.6770549 1.6770619 1.6822126 1.6838257 1.6925171 1.7248291 1.9102390 1.9186194 1.9687910 1.9816661 1.9864313 1.9899650 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 94 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.02222 1106 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141124 -6.5140930 -6.5140575 -6.5140536 -6.5119938 -6.5119908 -6.5116860 -6.5116726 -6.5045885 -6.5045871 -6.5045625 -6.5044664 -5.7619183 -5.7619133 -3.3037078 -3.3036988 -3.2772315 -3.2772304 -3.2565118 -3.2565106 -1.5164300 -1.5158270 -1.5102526 -1.5099969 -1.5090440 -1.5078575 -1.5056790 -1.5048806 -1.5036297 -1.5032985 -1.5028946 -1.5020940 -1.5020870 -1.5020361 -1.5012557 -1.5011293 -1.4995793 -1.4987142 -1.4972554 -1.4964656 -0.3143428 -0.1422366 -0.0988341 -0.0801614 0.2098248 0.2305685 0.2772681 0.4212106 0.4593855 0.4636961 0.4967132 0.4972398 0.5119731 0.5155920 0.5281146 0.5399742 0.5546824 0.5622754 0.7060129 0.7603747 0.8569418 0.8753107 0.9144729 0.9534228 1.0068047 1.0139784 1.0315892 1.1204034 1.1384375 1.2565220 1.2709330 1.2754588 1.2998249 1.3581729 1.3678360 1.3827157 1.4179189 1.4401446 1.4661818 1.4981204 1.5170691 1.5295542 1.5480290 1.6469739 1.6668073 1.6812131 1.6987898 1.7132813 1.7373817 1.9010939 1.9095371 1.9703079 1.9716937 1.9857922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.04444 1107 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141159 -6.5140962 -6.5140588 -6.5140587 -6.5119930 -6.5119890 -6.5116807 -6.5116686 -6.5045866 -6.5045832 -6.5045575 -6.5044655 -5.7619172 -5.7619123 -3.3037252 -3.3037166 -3.2772296 -3.2772286 -3.2565098 -3.2565085 -1.5163308 -1.5156946 -1.5101338 -1.5099220 -1.5091052 -1.5078597 -1.5057063 -1.5049263 -1.5035832 -1.5031700 -1.5028719 -1.5021287 -1.5021110 -1.5020063 -1.5012786 -1.5010835 -1.4995508 -1.4986974 -1.4972356 -1.4964166 -0.3127524 -0.1409109 -0.0974462 -0.0787287 0.2114250 0.2319040 0.2784218 0.4214844 0.4600437 0.4631248 0.4969980 0.4973416 0.5114652 0.5148810 0.5282032 0.5388241 0.5541174 0.5626723 0.7055034 0.7486900 0.8579146 0.8749172 0.9092482 0.9446218 0.9870938 0.9960820 1.0338344 1.1247734 1.1563837 1.2569751 1.2742282 1.2896840 1.3138427 1.3368015 1.3540572 1.3858685 1.4130812 1.4400072 1.4406479 1.5054066 1.5316450 1.5505577 1.5714447 1.6268890 1.6518902 1.6843355 1.7003638 1.7493872 1.7592443 1.8705087 1.9068860 1.9508950 1.9600553 1.9841327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.06667 1108 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5140957 -6.5140614 -6.5140596 -6.5119919 -6.5119867 -6.5116786 -6.5116683 -6.5045838 -6.5045820 -6.5045562 -6.5044657 -5.7619154 -5.7619107 -3.3037528 -3.3037457 -3.2772266 -3.2772259 -3.2565073 -3.2565061 -1.5161656 -1.5154847 -1.5099070 -1.5097165 -1.5091587 -1.5079002 -1.5057583 -1.5049407 -1.5035247 -1.5031069 -1.5028308 -1.5021771 -1.5021225 -1.5019744 -1.5013450 -1.5011267 -1.4995321 -1.4986619 -1.4972285 -1.4964151 -0.3101035 -0.1387088 -0.0951369 -0.0763467 0.2140843 0.2341206 0.2803206 0.4219150 0.4609393 0.4623994 0.4965090 0.4982990 0.5105820 0.5137494 0.5283301 0.5364790 0.5533104 0.5632073 0.7037740 0.7330418 0.8589314 0.8735676 0.8970083 0.9356247 0.9615985 0.9724695 1.0367318 1.1279329 1.1832589 1.2539879 1.2770047 1.3033024 1.3151924 1.3296490 1.3352277 1.3903928 1.3984555 1.4335337 1.4559750 1.5079390 1.5352141 1.5500263 1.6004838 1.6315714 1.6575648 1.6907320 1.7000019 1.7752143 1.7837310 1.8402755 1.9009945 1.9290622 1.9498179 1.9804847 1.9866095 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.16667 0.00000 0.08889 1109 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141209 -6.5140992 -6.5140641 -6.5140618 -6.5119909 -6.5119862 -6.5116780 -6.5116676 -6.5045827 -6.5045803 -6.5045549 -6.5044665 -5.7619131 -5.7619084 -3.3037925 -3.3037850 -3.2772228 -3.2772221 -3.2565038 -3.2565027 -1.5159388 -1.5152522 -1.5096100 -1.5094443 -1.5091948 -1.5079956 -1.5058254 -1.5050220 -1.5034487 -1.5030173 -1.5027955 -1.5022815 -1.5022016 -1.5019481 -1.5014327 -1.5012210 -1.4995084 -1.4986392 -1.4972171 -1.4964110 -0.3063989 -0.1356417 -0.0919114 -0.0730249 0.2177914 0.2372052 0.2829289 0.4224653 0.4605429 0.4630782 0.4956068 0.4994578 0.5091309 0.5122982 0.5284792 0.5323968 0.5524785 0.5636656 0.6974744 0.7198061 0.8570090 0.8697944 0.8797180 0.9232531 0.9403463 0.9476831 1.0404220 1.1283110 1.2161474 1.2442747 1.2790519 1.2836011 1.3010763 1.3299070 1.3450309 1.3915824 1.3975002 1.4418618 1.4788612 1.5085133 1.5292320 1.5324438 1.6280838 1.6592730 1.6778894 1.6980491 1.7028333 1.7776649 1.8100572 1.8164224 1.8909043 1.9142550 1.9477716 1.9711588 1.9729604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.11111 1110 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141248 -6.5141078 -6.5140706 -6.5140689 -6.5119908 -6.5119856 -6.5116776 -6.5116673 -6.5045815 -6.5045784 -6.5045531 -6.5044676 -5.7619103 -5.7619057 -3.3038421 -3.3038349 -3.2772181 -3.2772175 -3.2564995 -3.2564986 -1.5156562 -1.5150091 -1.5094225 -1.5092462 -1.5090250 -1.5081239 -1.5059531 -1.5051393 -1.5033631 -1.5029298 -1.5027492 -1.5024191 -1.5023104 -1.5019246 -1.5015461 -1.5013453 -1.4994777 -1.4986126 -1.4972032 -1.4964049 -0.3016426 -0.1317266 -0.0877784 -0.0687769 0.2225286 0.2411385 0.2861931 0.4230822 0.4591236 0.4649234 0.4941387 0.5005947 0.5061933 0.5106814 0.5265371 0.5286093 0.5518304 0.5637733 0.6836609 0.7146881 0.8413575 0.8606547 0.8694304 0.8990468 0.9266798 0.9344412 1.0449082 1.1247543 1.2267644 1.2496819 1.2554682 1.2806862 1.2914894 1.3158408 1.3620911 1.3912451 1.4065684 1.4654920 1.4927103 1.5114277 1.5115798 1.5393841 1.6489250 1.6886720 1.6939749 1.6973711 1.7239571 1.7682488 1.8062775 1.8184181 1.8740421 1.9198044 1.9492194 1.9608726 1.9617271 1.9939808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.13333 1111 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141215 -6.5140833 -6.5140803 -6.5119929 -6.5119847 -6.5116725 -6.5116690 -6.5045780 -6.5045773 -6.5045505 -6.5044707 -5.7619069 -5.7619025 -3.3039014 -3.3038947 -3.2772129 -3.2772120 -3.2564946 -3.2564929 -1.5153606 -1.5147629 -1.5096477 -1.5088434 -1.5086942 -1.5083145 -1.5061410 -1.5052228 -1.5032392 -1.5028393 -1.5026951 -1.5025858 -1.5024389 -1.5019089 -1.5016963 -1.5014393 -1.4994515 -1.4985403 -1.4971862 -1.4964020 -0.2958403 -0.1269877 -0.0827488 -0.0636227 0.2282721 0.2458943 0.2900375 0.4236875 0.4574634 0.4671748 0.4919215 0.4990302 0.5013258 0.5091954 0.5208742 0.5286629 0.5514448 0.5631520 0.6685349 0.7136648 0.8158511 0.8433529 0.8535049 0.8858494 0.9134518 0.9324356 1.0501285 1.1156384 1.2077561 1.2258781 1.2556020 1.2889649 1.2976541 1.3117537 1.3714280 1.3849270 1.4097612 1.4940062 1.5005762 1.5061967 1.5170041 1.5698511 1.6615248 1.6745422 1.6978431 1.7237680 1.7535478 1.7537871 1.8173512 1.8182791 1.8505530 1.9316497 1.9430529 1.9552720 1.9593131 1.9835685 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 96 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 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.15556 1112 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141300 -6.5141295 -6.5140914 -6.5140876 -6.5119881 -6.5119820 -6.5116707 -6.5116670 -6.5045745 -6.5045720 -6.5045475 -6.5044717 -5.7619031 -5.7618988 -3.3039676 -3.3039612 -3.2772061 -3.2772056 -3.2564886 -3.2564869 -1.5149449 -1.5144193 -1.5097575 -1.5085692 -1.5082861 -1.5081879 -1.5062424 -1.5053742 -1.5031369 -1.5027713 -1.5026853 -1.5026240 -1.5024832 -1.5018904 -1.5017525 -1.5016011 -1.4994055 -1.4984900 -1.4971612 -1.4963636 -0.2889994 -0.1214575 -0.0768388 -0.0575877 0.2349883 0.2514381 0.2943617 0.4241547 0.4556913 0.4697060 0.4845272 0.4892960 0.5010437 0.5083091 0.5178577 0.5285329 0.5512849 0.5613140 0.6562218 0.7138966 0.7891513 0.8197854 0.8254012 0.8869025 0.9067770 0.9308129 1.0559661 1.0998050 1.1925132 1.1973719 1.2368355 1.2889025 1.3040085 1.3381565 1.3726985 1.3788728 1.4066045 1.4829100 1.5213116 1.5355325 1.5401489 1.6066320 1.6505542 1.6680093 1.6883975 1.7358587 1.7384238 1.7869178 1.8213510 1.8365425 1.8459155 1.9080904 1.9434114 1.9543242 1.9705362 1.9715845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.17778 1113 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141309 -6.5140991 -6.5140968 -6.5119873 -6.5119809 -6.5116699 -6.5116661 -6.5045728 -6.5045692 -6.5045444 -6.5044728 -5.7618988 -5.7618947 -3.3040409 -3.3040344 -3.2771992 -3.2771987 -3.2564822 -3.2564808 -1.5144749 -1.5140576 -1.5099259 -1.5087411 -1.5077542 -1.5076529 -1.5063868 -1.5055203 -1.5030484 -1.5029238 -1.5028012 -1.5025376 -1.5023671 -1.5019804 -1.5017728 -1.5017406 -1.4993602 -1.4984630 -1.4971378 -1.4963564 -0.2811299 -0.1151811 -0.0700699 -0.0507091 0.2426312 0.2577241 0.2990283 0.4241821 0.4538888 0.4649656 0.4724078 0.4853640 0.4994448 0.5081223 0.5166836 0.5280240 0.5512876 0.5576930 0.6475796 0.7147089 0.7638958 0.7941221 0.7959743 0.8908842 0.9028797 0.9287519 1.0622612 1.0783766 1.1710265 1.1815572 1.2151097 1.2890449 1.3066243 1.3369647 1.3667418 1.4058064 1.4068048 1.4776496 1.5253485 1.5728501 1.5771697 1.6241785 1.6420074 1.6685944 1.6727614 1.7280122 1.7366184 1.7884785 1.8315133 1.8614615 1.8670592 1.9012611 1.9267396 1.9560417 1.9571358 1.9694720 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.20000 1114 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141472 -6.5141331 -6.5141101 -6.5141087 -6.5119902 -6.5119830 -6.5116693 -6.5116647 -6.5045735 -6.5045681 -6.5045408 -6.5044741 -5.7618943 -5.7618904 -3.3041184 -3.3041131 -3.2771919 -3.2771912 -3.2564757 -3.2564744 -1.5140013 -1.5137233 -1.5101619 -1.5090080 -1.5071828 -1.5070447 -1.5065331 -1.5056727 -1.5030916 -1.5030248 -1.5029791 -1.5024947 -1.5022088 -1.5020925 -1.5019338 -1.5016749 -1.4993100 -1.4984433 -1.4971641 -1.4963663 -0.2722445 -0.1082183 -0.0624699 -0.0430344 0.2511340 0.2646925 0.3038582 0.4223139 0.4432860 0.4521327 0.4751298 0.4807059 0.4968882 0.5080396 0.5160858 0.5267763 0.5513943 0.5518195 0.6422268 0.7159261 0.7414008 0.7682430 0.7690993 0.8945951 0.8992300 0.9260973 1.0541358 1.0687789 1.1479409 1.1724168 1.1950474 1.2882951 1.3013969 1.3255837 1.3595070 1.4113243 1.4501963 1.4767567 1.5287829 1.5819211 1.6075965 1.6145065 1.6656309 1.6660120 1.6694507 1.7221053 1.7389536 1.7728813 1.8417151 1.8608115 1.9065432 1.9074834 1.9224986 1.9456830 1.9514991 1.9724702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.362 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.22222 1115 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141556 -6.5141359 -6.5141190 -6.5141168 -6.5119860 -6.5119815 -6.5116680 -6.5116674 -6.5045699 -6.5045642 -6.5045372 -6.5044738 -5.7618895 -5.7618858 -3.3041999 -3.3041944 -3.2771844 -3.2771836 -3.2564684 -3.2564672 -1.5135648 -1.5133486 -1.5103061 -1.5092330 -1.5067890 -1.5065286 -1.5064078 -1.5058366 -1.5032350 -1.5031886 -1.5029326 -1.5025040 -1.5021732 -1.5020910 -1.5019033 -1.5015079 -1.4992647 -1.4984267 -1.4971547 -1.4963207 -0.2623602 -0.1006513 -0.0540754 -0.0346274 0.2603957 0.2722586 0.3086115 0.4092223 0.4304999 0.4504894 0.4752255 0.4776073 0.4936328 0.5074663 0.5154164 0.5240331 0.5438653 0.5515648 0.6393997 0.7174727 0.7221072 0.7440160 0.7463192 0.8944091 0.8953724 0.9237864 1.0295938 1.0752147 1.1288805 1.1629521 1.1781754 1.2810417 1.2866859 1.3270936 1.3558293 1.4180844 1.4743647 1.5002380 1.5306730 1.5553694 1.6030236 1.6184896 1.6767637 1.6829958 1.6866334 1.7237764 1.7295748 1.7882723 1.8163861 1.8814240 1.8926179 1.9105414 1.9178085 1.9583387 1.9801182 1.9912032 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.24444 1116 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141646 -6.5141507 -6.5141275 -6.5141210 -6.5119835 -6.5119826 -6.5116669 -6.5116652 -6.5045681 -6.5045642 -6.5045341 -6.5044733 -5.7618846 -5.7618812 -3.3042842 -3.3042786 -3.2771757 -3.2771756 -3.2564612 -3.2564604 -1.5132069 -1.5129662 -1.5104866 -1.5094812 -1.5069471 -1.5061192 -1.5057956 -1.5056515 -1.5034291 -1.5033669 -1.5029164 -1.5027393 -1.5023050 -1.5020596 -1.5017129 -1.5013190 -1.4991821 -1.4984152 -1.4971320 -1.4964072 -0.2514984 -0.0925918 -0.0449357 -0.0255741 0.2702530 0.2802771 0.3129823 0.3849793 0.4276384 0.4490193 0.4690485 0.4792736 0.4894676 0.5059229 0.5143028 0.5184261 0.5356485 0.5517558 0.6383845 0.7051171 0.7189081 0.7255577 0.7272559 0.8875691 0.8900735 0.9234892 1.0065563 1.0811880 1.1145525 1.1521031 1.1649212 1.2576325 1.2854243 1.3324506 1.3564511 1.4262601 1.4752710 1.5236952 1.5290797 1.5455581 1.5877945 1.6090696 1.6744629 1.6870622 1.6984253 1.7437639 1.7453416 1.7938379 1.8154942 1.8816921 1.8907805 1.8943973 1.9006609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.26667 1117 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141752 -6.5141585 -6.5141434 -6.5141320 -6.5119827 -6.5119825 -6.5116663 -6.5116634 -6.5045666 -6.5045601 -6.5045303 -6.5044745 -5.7618797 -5.7618766 -3.3043680 -3.3043639 -3.2771679 -3.2771676 -3.2564532 -3.2564528 -1.5128388 -1.5126265 -1.5106383 -1.5097428 -1.5071110 -1.5062936 -1.5052851 -1.5050579 -1.5035898 -1.5035424 -1.5029614 -1.5028736 -1.5024420 -1.5020096 -1.5014761 -1.5011252 -1.4991176 -1.4983710 -1.4970950 -1.4964168 -0.2396869 -0.0841928 -0.0351169 -0.0159894 0.2804074 0.2883969 0.3165825 0.3598856 0.4252648 0.4476815 0.4626311 0.4783301 0.4839603 0.5022507 0.5111379 0.5125690 0.5294123 0.5519364 0.6386054 0.6894914 0.7099820 0.7142765 0.7228851 0.8782984 0.8783139 0.9242335 0.9864805 1.0861856 1.1053002 1.1401170 1.1546968 1.2367279 1.2857839 1.3379137 1.3603482 1.4355675 1.4718122 1.4985556 1.5213563 1.5505697 1.5996692 1.6111154 1.6517205 1.6766850 1.7048123 1.7528001 1.7826366 1.7939283 1.8301014 1.8713857 1.8798822 1.8837725 1.9183187 1.9979996 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.28889 1118 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141682 -6.5141544 -6.5141516 -6.5119834 -6.5119824 -6.5116654 -6.5116626 -6.5045674 -6.5045584 -6.5045263 -6.5044757 -5.7618749 -5.7618720 -3.3044524 -3.3044478 -3.2771601 -3.2771598 -3.2564463 -3.2564459 -1.5124942 -1.5123353 -1.5107996 -1.5100029 -1.5072667 -1.5064965 -1.5047066 -1.5045620 -1.5037313 -1.5037256 -1.5031496 -1.5030830 -1.5024878 -1.5019790 -1.5012139 -1.5009040 -1.4990510 -1.4983596 -1.4970654 -1.4964309 -0.2269617 -0.0756672 -0.0247056 -0.0060260 0.2900842 0.2953506 0.3189481 0.3378338 0.4211153 0.4460045 0.4569347 0.4694649 0.4786937 0.4961901 0.5079547 0.5102161 0.5246220 0.5520699 0.6396514 0.6762266 0.6985031 0.7087765 0.7257282 0.8619800 0.8666941 0.9227308 0.9708817 1.0891470 1.1009854 1.1282521 1.1462314 1.2216834 1.2882604 1.3418587 1.3663019 1.4459092 1.4565314 1.4809713 1.5068725 1.5403008 1.5943486 1.6269388 1.6521645 1.6639499 1.7086960 1.7357390 1.8037671 1.8067201 1.8407936 1.8605709 1.8767490 1.8934986 1.9553610 1.9828510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1148.212 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.31111 1119 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141907 -6.5141690 -6.5141683 -6.5141605 -6.5119823 -6.5119796 -6.5116636 -6.5116599 -6.5045672 -6.5045536 -6.5045248 -6.5044777 -5.7618701 -5.7618675 -3.3045328 -3.3045279 -3.2771521 -3.2771520 -3.2564395 -3.2564392 -1.5121775 -1.5120396 -1.5108198 -1.5102023 -1.5073820 -1.5066022 -1.5042202 -1.5042060 -1.5037868 -1.5037720 -1.5033973 -1.5030972 -1.5024759 -1.5019604 -1.5009331 -1.5006058 -1.4990439 -1.4983260 -1.4969950 -1.4964319 -0.2133682 -0.0673119 -0.0138157 0.0041175 0.2912892 0.3013553 0.3195829 0.3271516 0.4142452 0.4404618 0.4530757 0.4570938 0.4721682 0.4914318 0.5073986 0.5081271 0.5203577 0.5521279 0.6412137 0.6662776 0.6908110 0.7070156 0.7294096 0.8430104 0.8531741 0.9165270 0.9605884 1.0873891 1.1010368 1.1183018 1.1399853 1.2147656 1.2925982 1.3425023 1.3732941 1.4318375 1.4572735 1.4700689 1.4882824 1.5366788 1.5843634 1.6114603 1.6402765 1.6852203 1.7096038 1.7325359 1.7936600 1.7971132 1.8499091 1.8579535 1.9013412 1.9245005 1.9701094 1.9975944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.33333 1120 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141964 -6.5141768 -6.5141716 -6.5141669 -6.5119825 -6.5119793 -6.5116637 -6.5116611 -6.5045688 -6.5045521 -6.5045206 -6.5044820 -5.7618657 -5.7618633 -3.3046091 -3.3046040 -3.2771457 -3.2771450 -3.2564342 -3.2564327 -1.5119304 -1.5118798 -1.5108093 -1.5103782 -1.5075115 -1.5067832 -1.5041811 -1.5041681 -1.5036939 -1.5036026 -1.5032683 -1.5030332 -1.5024490 -1.5019489 -1.5006700 -1.5003479 -1.4989830 -1.4983305 -1.4969642 -1.4965013 -0.1989683 -0.0595427 -0.0026016 0.0141884 0.2768670 0.3092403 0.3180348 0.3323353 0.4050976 0.4240454 0.4513584 0.4527408 0.4637782 0.4876431 0.5043330 0.5096200 0.5167264 0.5520797 0.6430463 0.6595697 0.6866078 0.7075083 0.7337385 0.8229066 0.8385284 0.9065842 0.9535100 1.0775077 1.1044030 1.1123846 1.1394653 1.2154542 1.2981360 1.3379384 1.3802281 1.4055373 1.4625160 1.4688987 1.4697459 1.5392613 1.5624158 1.6110273 1.6194447 1.6745590 1.7071124 1.7568788 1.7798835 1.7836768 1.8469624 1.8584590 1.9423367 1.9470601 1.9825174 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.35556 1121 MATRIX SIZE 695 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5141840 -6.5141766 -6.5141742 -6.5119834 -6.5119781 -6.5116623 -6.5116603 -6.5045656 -6.5045510 -6.5045163 -6.5044827 -5.7618615 -5.7618595 -3.3046787 -3.3046744 -3.2771390 -3.2771383 -3.2564283 -3.2564263 -1.5117996 -1.5117302 -1.5107499 -1.5105639 -1.5076275 -1.5069490 -1.5042832 -1.5042603 -1.5037691 -1.5036665 -1.5027567 -1.5026598 -1.5024037 -1.5019214 -1.5004029 -1.5000913 -1.4989124 -1.4983353 -1.4969255 -1.4965104 -0.1838423 -0.0529248 0.0087294 0.0238907 0.2602465 0.3140628 0.3153691 0.3433973 0.3955301 0.4027100 0.4511536 0.4513164 0.4560134 0.4841108 0.5012522 0.5089926 0.5162728 0.5519028 0.6449536 0.6554783 0.6852527 0.7091848 0.7385374 0.8028688 0.8238087 0.8957694 0.9463781 1.0605346 1.1076894 1.1144426 1.1453728 1.2212605 1.3038514 1.3275875 1.3793586 1.3854797 1.4523955 1.4605056 1.4829063 1.5382410 1.5453960 1.5975691 1.6145081 1.6546894 1.7020221 1.7443077 1.7611965 1.8102133 1.8466197 1.8617796 1.9421344 1.9947134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.046 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.00000 0.37778 1122 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5141980 -6.5141858 -6.5141815 -6.5119827 -6.5119759 -6.5116631 -6.5116610 -6.5045626 -6.5045537 -6.5045153 -6.5044843 -5.7618578 -5.7618561 -3.3047418 -3.3047390 -3.2771333 -3.2771322 -3.2564231 -3.2564220 -1.5117971 -1.5116204 -1.5106519 -1.5106362 -1.5077446 -1.5071578 -1.5044618 -1.5044048 -1.5039848 -1.5038487 -1.5023723 -1.5022923 -1.5022402 -1.5018845 -1.5001563 -1.4998710 -1.4988451 -1.4983679 -1.4968812 -1.4965359 -0.1680958 -0.0481853 0.0199007 0.0329113 0.2464037 0.3077690 0.3181957 0.3562505 0.3805605 0.3880398 0.4438538 0.4524179 0.4550076 0.4805547 0.4983206 0.5052558 0.5195430 0.5515470 0.6468074 0.6532563 0.6860470 0.7112019 0.7431969 0.7838071 0.8104593 0.8858578 0.9379550 1.0401737 1.1115177 1.1236124 1.1555083 1.2294937 1.3081218 1.3131798 1.3538547 1.3866643 1.4418646 1.4640640 1.4970791 1.5157815 1.5531644 1.5756259 1.6165399 1.6346960 1.6968989 1.7219229 1.7420582 1.8240919 1.8506659 1.8763946 1.9519669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.215 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.40000 1123 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142149 -6.5142084 -6.5141967 -6.5141877 -6.5119828 -6.5119759 -6.5116657 -6.5116604 -6.5045634 -6.5045537 -6.5045122 -6.5044851 -5.7618547 -5.7618532 -3.3047974 -3.3047936 -3.2771283 -3.2771270 -3.2564186 -3.2564175 -1.5118598 -1.5115903 -1.5106196 -1.5105605 -1.5078242 -1.5074218 -1.5045799 -1.5045513 -1.5041348 -1.5039898 -1.5023179 -1.5020374 -1.5019035 -1.5017577 -1.4998996 -1.4996782 -1.4987768 -1.4984050 -1.4968571 -1.4965541 -0.1518709 -0.0461457 0.0305517 0.0409752 0.2370066 0.2996404 0.3165900 0.3588891 0.3697979 0.3847972 0.4355206 0.4543298 0.4554636 0.4769564 0.4956586 0.5009610 0.5238817 0.5509787 0.6485195 0.6522603 0.6883835 0.7129357 0.7462252 0.7664426 0.8007419 0.8771991 0.9291425 1.0188596 1.1190848 1.1357806 1.1683019 1.2369449 1.2979417 1.3084912 1.3301302 1.3833751 1.4385336 1.4713384 1.4976376 1.5120784 1.5544952 1.5606492 1.6141470 1.6170840 1.6951746 1.6988904 1.7231634 1.8173500 1.8586135 1.8966822 1.9757020 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.42222 1124 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142160 -6.5142053 -6.5142031 -6.5119849 -6.5119799 -6.5116671 -6.5116607 -6.5045623 -6.5045552 -6.5045103 -6.5044895 -5.7618521 -5.7618509 -3.3048430 -3.3048399 -3.2771241 -3.2771230 -3.2564152 -3.2564141 -1.5119719 -1.5116773 -1.5105811 -1.5104822 -1.5078935 -1.5075875 -1.5047140 -1.5046416 -1.5042884 -1.5041987 -1.5022899 -1.5020321 -1.5016175 -1.5015009 -1.4997077 -1.4995297 -1.4987269 -1.4984389 -1.4968293 -1.4966742 -0.1353593 -0.0475360 0.0402247 0.0478698 0.2328003 0.2903827 0.3112189 0.3385939 0.3833012 0.3862846 0.4278719 0.4545058 0.4568259 0.4736721 0.4933413 0.4968924 0.5285715 0.5501167 0.6499886 0.6520157 0.6917964 0.7140303 0.7453410 0.7513532 0.7975695 0.8688705 0.9222281 0.9978746 1.1300062 1.1501498 1.1827850 1.2383155 1.2843188 1.3025854 1.3122904 1.3789112 1.4378456 1.4796031 1.4878410 1.5274643 1.5360187 1.5632056 1.6062217 1.6065056 1.6763088 1.6966647 1.7068533 1.8032344 1.8695329 1.9131904 1.9854039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.44444 1125 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142297 -6.5142210 -6.5142116 -6.5142086 -6.5119862 -6.5119825 -6.5116672 -6.5116611 -6.5045633 -6.5045559 -6.5045102 -6.5044951 -5.7618500 -5.7618492 -3.3048779 -3.3048756 -3.2771212 -3.2771198 -3.2564128 -3.2564124 -1.5120304 -1.5117764 -1.5105067 -1.5104194 -1.5079292 -1.5076934 -1.5047914 -1.5047875 -1.5044186 -1.5043393 -1.5022641 -1.5020469 -1.5013656 -1.5012788 -1.4995587 -1.4994244 -1.4986857 -1.4984781 -1.4968692 -1.4967201 -0.1188225 -0.0527101 0.0483818 0.0533867 0.2338174 0.2805585 0.3044922 0.3207768 0.3899512 0.3974496 0.4208829 0.4506624 0.4597092 0.4713183 0.4914522 0.4934559 0.5332711 0.5488599 0.6511639 0.6521504 0.6959895 0.7143751 0.7390719 0.7403539 0.8016742 0.8593028 0.9197956 0.9780092 1.1435020 1.1664038 1.1977401 1.2302723 1.2677161 1.2905000 1.3097010 1.3734266 1.4372207 1.4834158 1.4888616 1.5247167 1.5423458 1.5555757 1.5960062 1.6073988 1.6547848 1.6837893 1.7103590 1.7867858 1.8827522 1.9278148 1.9707014 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.46667 1126 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142298 -6.5142224 -6.5142108 -6.5142099 -6.5119856 -6.5119851 -6.5116700 -6.5116638 -6.5045623 -6.5045571 -6.5045087 -6.5045013 -5.7618486 -5.7618479 -3.3049013 -3.3048987 -3.2771199 -3.2771196 -3.2564113 -3.2564107 -1.5120470 -1.5118307 -1.5104679 -1.5104460 -1.5078180 -1.5077647 -1.5048354 -1.5048167 -1.5044580 -1.5044131 -1.5022332 -1.5021475 -1.5011794 -1.5011373 -1.4994494 -1.4993863 -1.4986447 -1.4985200 -1.4968583 -1.4967526 -0.1026152 -0.0614885 0.0544655 0.0572071 0.2394142 0.2702211 0.2989220 0.3070033 0.3955896 0.4105842 0.4143227 0.4436299 0.4627334 0.4696972 0.4900892 0.4909835 0.5376740 0.5470807 0.6519768 0.6523928 0.7007786 0.7136914 0.7304282 0.7340389 0.8106946 0.8478113 0.9230705 0.9598902 1.1588791 1.1842907 1.2052535 1.2237596 1.2477431 1.2745865 1.3196836 1.3637559 1.4406765 1.4760846 1.4976306 1.5265661 1.5420907 1.5527040 1.5886983 1.6149032 1.6364193 1.6665702 1.7223447 1.7696010 1.8976245 1.9391072 1.9564124 1.9945611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.00000 0.48889 1127 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142316 -6.5142239 -6.5142130 -6.5142118 -6.5119892 -6.5119873 -6.5116676 -6.5116662 -6.5045618 -6.5045596 -6.5045063 -6.5045050 -5.7618477 -5.7618474 -3.3049123 -3.3049111 -3.2771190 -3.2771189 -3.2564104 -3.2564100 -1.5120457 -1.5119349 -1.5104277 -1.5104267 -1.5078398 -1.5077919 -1.5048738 -1.5048293 -1.5045068 -1.5044896 -1.5021985 -1.5021841 -1.5010801 -1.5010796 -1.4994112 -1.4993870 -1.4985957 -1.4985401 -1.4968436 -1.4968038 -0.0872179 -0.0732559 0.0580284 0.0588894 0.2484135 0.2592344 0.2965003 0.2988311 0.4017124 0.4079760 0.4229614 0.4341503 0.4655761 0.4679300 0.4894013 0.4896413 0.5415199 0.5446647 0.6524325 0.6525389 0.7059548 0.7108218 0.7270711 0.7289693 0.8223285 0.8350962 0.9315522 0.9441535 1.1754760 1.1923508 1.2034628 1.2225325 1.2411117 1.2571852 1.3343013 1.3498560 1.4498676 1.4627408 1.5102792 1.5242904 1.5395394 1.5499210 1.5946751 1.6092298 1.6363204 1.6502393 1.7367990 1.7528308 1.9137425 1.9301901 1.9630050 1.9783168 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2543.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.00000 1128 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140953 -6.5140566 -6.5140549 -6.5119934 -6.5119916 -6.5116822 -6.5116697 -6.5045876 -6.5045840 -6.5045608 -6.5044669 -5.7619186 -5.7619136 -3.3037020 -3.3036924 -3.2772321 -3.2772310 -3.2565120 -3.2565104 -1.5164552 -1.5158762 -1.5102958 -1.5100917 -1.5090338 -1.5078413 -1.5056953 -1.5048170 -1.5036417 -1.5032435 -1.5029085 -1.5020749 -1.5020585 -1.5020491 -1.5012140 -1.5010690 -1.4995757 -1.4987182 -1.4972539 -1.4964586 -0.3143655 -0.1446603 -0.1011648 -0.0776166 0.2103020 0.2279891 0.2807678 0.4160277 0.4603173 0.4671230 0.4960658 0.4978915 0.5118099 0.5159665 0.5279633 0.5402632 0.5546869 0.5620895 0.7072437 0.7653826 0.8532283 0.8648493 0.9203024 0.9551460 1.0131387 1.0235627 1.0378904 1.1172067 1.1323455 1.2450716 1.2631288 1.2821339 1.3010511 1.3696488 1.3697026 1.3748424 1.4274483 1.4444547 1.4809579 1.5017373 1.5069589 1.5174350 1.5394528 1.6635793 1.6685874 1.6747198 1.6989454 1.7067714 1.7273049 1.8978168 1.9121518 1.9407288 1.9870139 1.9905118 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)) : 0.020 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= 0.16667 0.04545 0.02222 1129 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140951 -6.5140551 -6.5140546 -6.5119939 -6.5119894 -6.5116833 -6.5116706 -6.5045875 -6.5045847 -6.5045604 -6.5044662 -5.7619182 -5.7619133 -3.3037077 -3.3036984 -3.2772314 -3.2772303 -3.2565116 -3.2565102 -1.5164193 -1.5158160 -1.5102462 -1.5100111 -1.5090474 -1.5078532 -1.5056734 -1.5048660 -1.5036257 -1.5032438 -1.5028892 -1.5021083 -1.5020645 -1.5020247 -1.5012494 -1.5010888 -1.4995630 -1.4987063 -1.4972512 -1.4964381 -0.3138353 -0.1442151 -0.1006968 -0.0771464 0.2108361 0.2284383 0.2811495 0.4161583 0.4604056 0.4669803 0.4961831 0.4979471 0.5116348 0.5157205 0.5280013 0.5399317 0.5544940 0.5622361 0.7071196 0.7610711 0.8535542 0.8648742 0.9186680 0.9517712 1.0054728 1.0164564 1.0389651 1.1194873 1.1387134 1.2461961 1.2681283 1.2841976 1.3053280 1.3584961 1.3688288 1.3751454 1.4269486 1.4364310 1.4710421 1.4975510 1.5208633 1.5312670 1.5488115 1.6422673 1.6675721 1.6783397 1.7012471 1.7151024 1.7429420 1.8929572 1.8975796 1.9480380 1.9829344 1.9889511 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)) : 0.020 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 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.04444 1130 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141167 -6.5140942 -6.5140597 -6.5140587 -6.5119937 -6.5119896 -6.5116835 -6.5116703 -6.5045868 -6.5045843 -6.5045597 -6.5044666 -5.7619172 -5.7619123 -3.3037246 -3.3037170 -3.2772296 -3.2772287 -3.2565100 -3.2565088 -1.5163386 -1.5156868 -1.5101270 -1.5099268 -1.5091034 -1.5078922 -1.5057086 -1.5049370 -1.5035918 -1.5032063 -1.5028799 -1.5021260 -1.5021000 -1.5020151 -1.5013027 -1.5011346 -1.4995519 -1.4986986 -1.4972478 -1.4964401 -0.3122452 -0.1428812 -0.0992939 -0.0757382 0.2124355 0.2297829 0.2822872 0.4165425 0.4606152 0.4666176 0.4964005 0.4981956 0.5111063 0.5150190 0.5281059 0.5388012 0.5539438 0.5626431 0.7065929 0.7493820 0.8543963 0.8648027 0.9121387 0.9441355 0.9858447 0.9985662 1.0410913 1.1238613 1.1565993 1.2476070 1.2795839 1.2901972 1.3182230 1.3379231 1.3536216 1.3766178 1.4232211 1.4341003 1.4501728 1.5079450 1.5317537 1.5487388 1.5717447 1.6301172 1.6542709 1.6759428 1.7087204 1.7410524 1.7667009 1.8640684 1.8954463 1.9429392 1.9709099 1.9777081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.06667 1131 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5140956 -6.5140615 -6.5140594 -6.5119919 -6.5119867 -6.5116808 -6.5116696 -6.5045840 -6.5045829 -6.5045562 -6.5044662 -5.7619154 -5.7619107 -3.3037528 -3.3037457 -3.2772267 -3.2772260 -3.2565074 -3.2565061 -1.5161715 -1.5155095 -1.5099049 -1.5097164 -1.5091540 -1.5079097 -1.5057519 -1.5049507 -1.5035265 -1.5031433 -1.5028357 -1.5021742 -1.5021155 -1.5019846 -1.5013693 -1.5011310 -1.4995279 -1.4986588 -1.4972297 -1.4964171 -0.3095968 -0.1406651 -0.0969592 -0.0733968 0.2150939 0.2320155 0.2841599 0.4171554 0.4607630 0.4662566 0.4963606 0.4988092 0.5102190 0.5139209 0.5282616 0.5364910 0.5531525 0.5631910 0.7048000 0.7337813 0.8552205 0.8640711 0.8979356 0.9366504 0.9605643 0.9748858 1.0438932 1.1270397 1.1834147 1.2471087 1.2819305 1.3033378 1.3159941 1.3265886 1.3408049 1.3780218 1.4097447 1.4377824 1.4573964 1.5111595 1.5278127 1.5566344 1.6005247 1.6334626 1.6597659 1.6807794 1.7094531 1.7683471 1.7854592 1.8386906 1.8912321 1.9319011 1.9513817 1.9636666 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.08889 1132 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141215 -6.5140996 -6.5140649 -6.5140636 -6.5119911 -6.5119863 -6.5116803 -6.5116689 -6.5045830 -6.5045811 -6.5045550 -6.5044670 -5.7619131 -5.7619085 -3.3037925 -3.3037853 -3.2772229 -3.2772223 -3.2565040 -3.2565028 -1.5159434 -1.5152891 -1.5096111 -1.5094475 -1.5092066 -1.5080088 -1.5058276 -1.5050400 -1.5034540 -1.5030571 -1.5028042 -1.5022747 -1.5022017 -1.5019627 -1.5014583 -1.5012274 -1.4995041 -1.4986370 -1.4972186 -1.4964130 -0.3058929 -0.1375782 -0.0936989 -0.0701317 0.2187990 0.2351230 0.2867298 0.4179529 0.4605078 0.4662735 0.4958021 0.4997248 0.5088100 0.5124994 0.5284315 0.5324685 0.5523317 0.5636855 0.6982527 0.7207706 0.8535865 0.8607841 0.8799867 0.9225355 0.9399994 0.9512278 1.0473849 1.1275104 1.2161542 1.2414803 1.2748969 1.2850484 1.3076360 1.3254405 1.3509333 1.3803666 1.4079044 1.4448797 1.4782242 1.5117795 1.5161820 1.5496548 1.6267644 1.6562356 1.6809849 1.6886531 1.7109364 1.7743432 1.8005723 1.8260282 1.8835725 1.9204249 1.9393620 1.9527426 1.9983541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.11111 1133 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141251 -6.5141107 -6.5140722 -6.5140689 -6.5119909 -6.5119859 -6.5116762 -6.5116670 -6.5045801 -6.5045780 -6.5045531 -6.5044681 -5.7619102 -5.7619057 -3.3038423 -3.3038347 -3.2772181 -3.2772175 -3.2564996 -3.2564981 -1.5156599 -1.5150294 -1.5094373 -1.5092497 -1.5090435 -1.5081584 -1.5059454 -1.5051315 -1.5033580 -1.5029222 -1.5027609 -1.5024013 -1.5023081 -1.5019312 -1.5015567 -1.5013277 -1.4994586 -1.4986070 -1.4972015 -1.4964064 -0.3011375 -0.1336368 -0.0895217 -0.0659564 0.2235335 0.2390869 0.2899414 0.4188756 0.4596287 0.4669237 0.4946377 0.5005574 0.5061511 0.5108583 0.5266021 0.5286675 0.5516896 0.5638548 0.6842002 0.7158640 0.8384995 0.8541134 0.8694283 0.8967943 0.9221507 0.9412270 1.0515115 1.1241965 1.2266235 1.2469650 1.2578618 1.2693521 1.3045033 1.3155692 1.3622971 1.3881961 1.4107454 1.4657782 1.4877996 1.5079201 1.5226127 1.5460525 1.6454009 1.6816396 1.6925190 1.6993755 1.7252866 1.7674716 1.8042175 1.8263083 1.8687266 1.9200507 1.9302294 1.9553600 1.9846749 1.9974955 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.13333 1134 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141269 -6.5141214 -6.5140807 -6.5140789 -6.5119914 -6.5119843 -6.5116723 -6.5116671 -6.5045778 -6.5045754 -6.5045500 -6.5044701 -5.7619068 -5.7619025 -3.3039008 -3.3038942 -3.2772123 -3.2772118 -3.2564944 -3.2564932 -1.5153191 -1.5147555 -1.5096089 -1.5088170 -1.5086665 -1.5083047 -1.5060860 -1.5052150 -1.5032364 -1.5028049 -1.5027198 -1.5025384 -1.5024251 -1.5019070 -1.5016927 -1.5014558 -1.4994380 -1.4985320 -1.4971823 -1.4964014 -0.2953363 -0.1288651 -0.0844397 -0.0608903 0.2292716 0.2438827 0.2937152 0.4198399 0.4582554 0.4680753 0.4927786 0.4982232 0.5021394 0.5092583 0.5210585 0.5287116 0.5513017 0.5633295 0.6689608 0.7149100 0.8130545 0.8412011 0.8537137 0.8814814 0.9071007 0.9388963 1.0561023 1.1155877 1.2080127 1.2252933 1.2511849 1.2842943 1.3076132 1.3127236 1.3675696 1.3917774 1.4062445 1.4903552 1.4994884 1.5087216 1.5279799 1.5712665 1.6554580 1.6668716 1.6998100 1.7254689 1.7502899 1.7582791 1.8164735 1.8243845 1.8485300 1.9163056 1.9449106 1.9526301 1.9672499 1.9888976 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.15556 1135 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141312 -6.5141283 -6.5140904 -6.5140871 -6.5119898 -6.5119809 -6.5116720 -6.5116686 -6.5045758 -6.5045716 -6.5045472 -6.5044719 -5.7619030 -5.7618988 -3.3039674 -3.3039614 -3.2772063 -3.2772058 -3.2564887 -3.2564870 -1.5149520 -1.5144279 -1.5097709 -1.5085848 -1.5082397 -1.5081832 -1.5062461 -1.5053887 -1.5031442 -1.5027868 -1.5026990 -1.5026247 -1.5024543 -1.5019016 -1.5017537 -1.5015859 -1.4994029 -1.4985117 -1.4971621 -1.4963831 -0.2884967 -0.1232951 -0.0784690 -0.0549602 0.2359786 0.2494781 0.2979436 0.4207174 0.4566060 0.4694287 0.4846588 0.4903608 0.5012428 0.5082676 0.5181853 0.5285883 0.5511277 0.5616420 0.6565457 0.7151503 0.7863821 0.8197710 0.8261115 0.8799084 0.9010604 0.9371523 1.0607174 1.1006805 1.1924788 1.1974606 1.2341585 1.2851055 1.3098188 1.3389962 1.3695386 1.3879210 1.4008924 1.4842011 1.5286576 1.5345377 1.5411108 1.6062968 1.6415694 1.6603610 1.6963577 1.7359433 1.7446373 1.7847505 1.8182594 1.8279995 1.8593095 1.9041216 1.9387198 1.9523947 1.9686867 1.9785814 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 96 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 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.17778 1136 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141283 -6.5141005 -6.5140988 -6.5119879 -6.5119813 -6.5116698 -6.5116674 -6.5045731 -6.5045692 -6.5045443 -6.5044734 -5.7618988 -5.7618948 -3.3040406 -3.3040342 -3.2771993 -3.2771990 -3.2564824 -3.2564807 -1.5144533 -1.5140837 -1.5099483 -1.5087725 -1.5077647 -1.5076537 -1.5063932 -1.5055226 -1.5030855 -1.5028845 -1.5028144 -1.5025498 -1.5023470 -1.5019719 -1.5017868 -1.5017160 -1.4993550 -1.4984697 -1.4971711 -1.4963668 -0.2806289 -0.1169705 -0.0716317 -0.0482021 0.2436051 0.2558339 0.3024818 0.4212350 0.4548265 0.4650868 0.4706361 0.4873824 0.4995314 0.5079752 0.5171705 0.5280635 0.5510861 0.5582733 0.6478296 0.7158899 0.7612086 0.7941307 0.7977637 0.8799005 0.9012172 0.9346115 1.0634301 1.0819749 1.1723820 1.1809815 1.2133560 1.2846760 1.3096634 1.3374481 1.3744468 1.4004585 1.4066925 1.4802067 1.5329030 1.5689084 1.5750083 1.6174570 1.6422896 1.6574375 1.6886579 1.7278128 1.7425812 1.7806853 1.8321788 1.8529368 1.8798166 1.9035055 1.9219697 1.9426457 1.9612442 1.9796226 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.20000 1137 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141481 -6.5141333 -6.5141107 -6.5141090 -6.5119875 -6.5119821 -6.5116694 -6.5116666 -6.5045720 -6.5045663 -6.5045414 -6.5044744 -5.7618943 -5.7618904 -3.3041184 -3.3041129 -3.2771919 -3.2771916 -3.2564756 -3.2564743 -1.5140185 -1.5137312 -1.5101312 -1.5090177 -1.5071955 -1.5070653 -1.5065588 -1.5056924 -1.5031468 -1.5030106 -1.5029189 -1.5025085 -1.5021896 -1.5020847 -1.5019379 -1.5016479 -1.4993101 -1.4984433 -1.4971496 -1.4963628 -0.2717456 -0.1099508 -0.0639565 -0.0406644 0.2520771 0.2629019 0.3071300 0.4201968 0.4432021 0.4530184 0.4707965 0.4845638 0.4969680 0.5077742 0.5166936 0.5267618 0.5508420 0.5530688 0.6424142 0.7167336 0.7390615 0.7680232 0.7716371 0.8786141 0.9043454 0.9305412 1.0513969 1.0743146 1.1515102 1.1710790 1.1937217 1.2829441 1.3026226 1.3276907 1.3678998 1.4047980 1.4509491 1.4796366 1.5344356 1.5688215 1.6020689 1.6254901 1.6551053 1.6687187 1.6800045 1.7203666 1.7439684 1.7664226 1.8469387 1.8623925 1.8997992 1.9050651 1.9240565 1.9404131 1.9528436 1.9825309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.22222 1138 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141562 -6.5141394 -6.5141197 -6.5141187 -6.5119877 -6.5119822 -6.5116685 -6.5116662 -6.5045702 -6.5045643 -6.5045383 -6.5044754 -5.7618895 -5.7618859 -3.3041997 -3.3041953 -3.2771841 -3.2771837 -3.2564684 -3.2564674 -1.5135770 -1.5133436 -1.5102995 -1.5092653 -1.5067945 -1.5065280 -1.5064186 -1.5058411 -1.5032855 -1.5031969 -1.5029086 -1.5025671 -1.5022450 -1.5020941 -1.5019136 -1.5015132 -1.4992610 -1.4984239 -1.4971242 -1.4963800 -0.2618637 -0.1023159 -0.0554808 -0.0324121 0.2612797 0.2706228 0.3116155 0.4091258 0.4290711 0.4512140 0.4687568 0.4828420 0.4937719 0.5070801 0.5160856 0.5239638 0.5449945 0.5515701 0.6395380 0.7149921 0.7229906 0.7441857 0.7487760 0.8753138 0.9076236 0.9249714 1.0285891 1.0751897 1.1364155 1.1598853 1.1780085 1.2731343 1.2923628 1.3254625 1.3655331 1.4109973 1.4784784 1.4995038 1.5285200 1.5506696 1.5996240 1.6350670 1.6724049 1.6769470 1.6899054 1.7199205 1.7340385 1.7849181 1.8265242 1.8786837 1.8878291 1.9067813 1.9220635 1.9545749 1.9787306 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.24444 1139 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141652 -6.5141473 -6.5141272 -6.5141247 -6.5119839 -6.5119831 -6.5116677 -6.5116628 -6.5045696 -6.5045613 -6.5045337 -6.5044743 -5.7618846 -5.7618812 -3.3042837 -3.3042789 -3.2771756 -3.2771755 -3.2564609 -3.2564602 -1.5131933 -1.5129648 -1.5104813 -1.5094861 -1.5069342 -1.5061245 -1.5058038 -1.5057100 -1.5034345 -1.5033691 -1.5029064 -1.5026618 -1.5023513 -1.5020149 -1.5017204 -1.5013340 -1.4991813 -1.4983883 -1.4971199 -1.4963943 -0.2510046 -0.0941759 -0.0462539 -0.0235323 0.2710180 0.2789086 0.3155477 0.3855561 0.4263665 0.4493626 0.4642616 0.4819383 0.4898943 0.5054639 0.5149492 0.5185952 0.5371776 0.5516747 0.6384921 0.7018655 0.7200345 0.7245905 0.7314921 0.8695118 0.9054551 0.9215185 1.0060834 1.0745481 1.1280509 1.1464699 1.1670430 1.2535885 1.2885751 1.3271820 1.3677206 1.4185037 1.4774791 1.5078066 1.5350824 1.5504511 1.5890261 1.6222770 1.6662844 1.6813058 1.7045133 1.7401514 1.7476568 1.7966866 1.8204431 1.8735433 1.8815723 1.9005166 1.9093930 1.9925986 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.26667 1140 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141603 -6.5141433 -6.5141367 -6.5119842 -6.5119812 -6.5116672 -6.5116645 -6.5045701 -6.5045598 -6.5045299 -6.5044754 -5.7618798 -5.7618766 -3.3043692 -3.3043638 -3.2771683 -3.2771676 -3.2564538 -3.2564533 -1.5128515 -1.5126403 -1.5106431 -1.5097605 -1.5071156 -1.5063054 -1.5052957 -1.5050821 -1.5036172 -1.5035448 -1.5030094 -1.5028825 -1.5024788 -1.5019982 -1.5014762 -1.5011293 -1.4991156 -1.4983842 -1.4971018 -1.4964070 -0.2391966 -0.0856817 -0.0363422 -0.0141425 0.2809504 0.2875235 0.3182744 0.3609731 0.4245778 0.4471308 0.4587667 0.4789453 0.4853688 0.5022795 0.5110714 0.5135748 0.5308658 0.5518171 0.6386907 0.6876820 0.7095087 0.7134137 0.7271640 0.8608298 0.8941545 0.9224576 0.9861483 1.0724624 1.1247236 1.1324687 1.1597514 1.2334267 1.2880831 1.3303923 1.3726310 1.4270767 1.4653937 1.4919288 1.5293529 1.5582941 1.6082781 1.6100274 1.6458181 1.6758764 1.7056449 1.7564048 1.7829103 1.7950615 1.8270542 1.8638953 1.8778689 1.8952467 1.9208146 1.9953702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.28889 1141 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141855 -6.5141657 -6.5141535 -6.5141504 -6.5119838 -6.5119809 -6.5116668 -6.5116622 -6.5045708 -6.5045556 -6.5045272 -6.5044777 -5.7618749 -5.7618720 -3.3044522 -3.3044473 -3.2771605 -3.2771597 -3.2564466 -3.2564461 -1.5125016 -1.5123110 -1.5107670 -1.5099861 -1.5072516 -1.5064908 -1.5046957 -1.5045577 -1.5037969 -1.5036887 -1.5031732 -1.5030061 -1.5024962 -1.5019638 -1.5012165 -1.5008823 -1.4990795 -1.4983517 -1.4970501 -1.4964617 -0.2264751 -0.0770423 -0.0258326 -0.0043968 0.2904281 0.2952293 0.3184087 0.3403932 0.4208181 0.4436540 0.4544156 0.4699865 0.4804090 0.4972346 0.5069727 0.5113631 0.5259294 0.5519237 0.6397210 0.6753290 0.6982954 0.7073968 0.7292725 0.8491268 0.8784630 0.9219929 0.9702533 1.0708879 1.1177093 1.1239653 1.1556090 1.2177499 1.2900142 1.3332659 1.3786774 1.4364004 1.4421103 1.4827669 1.5182950 1.5476087 1.5990891 1.6174676 1.6611435 1.6619545 1.7050959 1.7436303 1.7987989 1.8094800 1.8318235 1.8649496 1.8794255 1.8972481 1.9575306 1.9821764 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.31111 1142 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141902 -6.5141711 -6.5141643 -6.5141615 -6.5119824 -6.5119798 -6.5116642 -6.5116610 -6.5045688 -6.5045533 -6.5045235 -6.5044786 -5.7618702 -5.7618675 -3.3045330 -3.3045279 -3.2771528 -3.2771520 -3.2564398 -3.2564392 -1.5121889 -1.5120421 -1.5108203 -1.5101911 -1.5073835 -1.5066366 -1.5042331 -1.5041897 -1.5038202 -1.5037154 -1.5033812 -1.5031310 -1.5024730 -1.5019455 -1.5009399 -1.5006066 -1.4990112 -1.4983421 -1.4969965 -1.4964663 -0.2128868 -0.0685519 -0.0148398 0.0055019 0.2921586 0.3005130 0.3173294 0.3313080 0.4135341 0.4372182 0.4521883 0.4582923 0.4736409 0.4925673 0.5055491 0.5096270 0.5216347 0.5519543 0.6412642 0.6658382 0.6908878 0.7050594 0.7325734 0.8346095 0.8612306 0.9168292 0.9593447 1.0705041 1.1056247 1.1195928 1.1550650 1.2099668 1.2938404 1.3336825 1.3844920 1.4169063 1.4468254 1.4731457 1.5036300 1.5413282 1.5804539 1.6129467 1.6432458 1.6904224 1.7053296 1.7384466 1.7820301 1.8041616 1.8417089 1.8721672 1.8977998 1.9271954 1.9690899 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.033 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.33333 1143 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141768 -6.5141711 -6.5141659 -6.5119817 -6.5119778 -6.5116631 -6.5116592 -6.5045652 -6.5045505 -6.5045207 -6.5044797 -5.7618656 -5.7618633 -3.3046086 -3.3046040 -3.2771456 -3.2771445 -3.2564330 -3.2564327 -1.5119134 -1.5118660 -1.5108033 -1.5103667 -1.5075018 -1.5067871 -1.5041922 -1.5041456 -1.5036785 -1.5035851 -1.5032631 -1.5030229 -1.5024171 -1.5019247 -1.5006526 -1.5003329 -1.4989447 -1.4983348 -1.4969556 -1.4964783 -0.1984931 -0.0606207 -0.0035191 0.0153009 0.2770588 0.3078710 0.3194847 0.3335787 0.4030256 0.4239879 0.4504002 0.4529893 0.4653415 0.4886177 0.5035412 0.5096805 0.5180798 0.5518782 0.6430853 0.6593543 0.6869626 0.7052109 0.7363948 0.8179569 0.8440983 0.9074732 0.9518049 1.0686081 1.0968098 1.1134501 1.1588145 1.2105084 1.2984746 1.3295126 1.3849250 1.3978055 1.4557026 1.4678178 1.4848042 1.5426805 1.5568845 1.6154064 1.6230833 1.6795606 1.7069785 1.7531434 1.7730142 1.7928793 1.8406120 1.8710970 1.9382891 1.9501872 1.9811847 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2797.520 Mflops Seclr4(Backtransform (CPU)) : 0.010 1110.957 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.35556 1144 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142030 -6.5141843 -6.5141788 -6.5141737 -6.5119834 -6.5119773 -6.5116629 -6.5116583 -6.5045645 -6.5045498 -6.5045181 -6.5044818 -5.7618615 -5.7618595 -3.3046786 -3.3046749 -3.2771390 -3.2771380 -3.2564279 -3.2564270 -1.5117972 -1.5117058 -1.5107570 -1.5105722 -1.5076192 -1.5069559 -1.5043019 -1.5042844 -1.5038315 -1.5036664 -1.5027577 -1.5026543 -1.5023942 -1.5019165 -1.5003870 -1.5000812 -1.4989118 -1.4983396 -1.4969195 -1.4964917 -0.1833749 -0.0538120 0.0079194 0.0247054 0.2601898 0.3125425 0.3176288 0.3436631 0.3906729 0.4067526 0.4491604 0.4517225 0.4580222 0.4849622 0.5007386 0.5089881 0.5171520 0.5516640 0.6449818 0.6553786 0.6858515 0.7068036 0.7403180 0.8003246 0.8281215 0.8968113 0.9444514 1.0587221 1.0960440 1.1102168 1.1663431 1.2168247 1.3009991 1.3213071 1.3666285 1.3976666 1.4579103 1.4656567 1.4757811 1.5327281 1.5494811 1.5998723 1.6208629 1.6611488 1.7020916 1.7322168 1.7711058 1.8105205 1.8437745 1.8711081 1.9430001 1.9910709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2632.960 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.37778 1145 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5141947 -6.5141846 -6.5141812 -6.5119828 -6.5119764 -6.5116631 -6.5116589 -6.5045633 -6.5045499 -6.5045146 -6.5044830 -5.7618577 -5.7618561 -3.3047416 -3.3047385 -3.2771332 -3.2771322 -3.2564227 -3.2564216 -1.5118087 -1.5116016 -1.5106901 -1.5106176 -1.5077301 -1.5071303 -1.5044335 -1.5043978 -1.5039686 -1.5038291 -1.5023765 -1.5022946 -1.5022199 -1.5018720 -1.5001465 -1.4998799 -1.4988414 -1.4983491 -1.4968751 -1.4965122 -0.1676382 -0.0488543 0.0191972 0.0334148 0.2461666 0.3088277 0.3174453 0.3563205 0.3760543 0.3926751 0.4437342 0.4516958 0.4563596 0.4813625 0.4978719 0.5055992 0.5197836 0.5512825 0.6468309 0.6532276 0.6868271 0.7090197 0.7435952 0.7830668 0.8143103 0.8868582 0.9359704 1.0415555 1.1021944 1.1129137 1.1767089 1.2260224 1.2932658 1.3164845 1.3468480 1.3980558 1.4504994 1.4612449 1.4883052 1.5139108 1.5555925 1.5784439 1.6219194 1.6437092 1.6970651 1.7088695 1.7535932 1.8228066 1.8554376 1.8790733 1.9529703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.40000 1146 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142089 -6.5141962 -6.5141880 -6.5119837 -6.5119775 -6.5116662 -6.5116604 -6.5045653 -6.5045519 -6.5045114 -6.5044854 -5.7618547 -5.7618532 -3.3047975 -3.3047936 -3.2771283 -3.2771271 -3.2564183 -3.2564176 -1.5118764 -1.5115922 -1.5106755 -1.5105619 -1.5078221 -1.5074238 -1.5045943 -1.5045767 -1.5041313 -1.5040008 -1.5023284 -1.5020256 -1.5019036 -1.5017545 -1.4999005 -1.4997034 -1.4987867 -1.4983941 -1.4968543 -1.4965659 -0.1514265 -0.0465819 0.0299408 0.0411832 0.2365245 0.3006711 0.3151119 0.3581968 0.3698840 0.3864971 0.4358231 0.4535102 0.4567422 0.4777257 0.4951975 0.5014161 0.5238024 0.5506787 0.6485302 0.6522898 0.6892189 0.7112008 0.7446856 0.7675492 0.8042848 0.8780650 0.9273120 1.0217466 1.1115041 1.1213897 1.1891363 1.2351030 1.2765347 1.3122431 1.3324208 1.3931029 1.4430132 1.4638037 1.5027508 1.5029183 1.5533636 1.5645679 1.6174697 1.6302234 1.6841372 1.6976616 1.7350129 1.8187733 1.8609567 1.8988348 1.9761124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.42222 1147 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142155 -6.5142050 -6.5141986 -6.5119852 -6.5119797 -6.5116672 -6.5116621 -6.5045635 -6.5045530 -6.5045123 -6.5044901 -5.7618520 -5.7618509 -3.3048429 -3.3048399 -3.2771243 -3.2771238 -3.2564150 -3.2564146 -1.5119550 -1.5116662 -1.5106160 -1.5104858 -1.5078847 -1.5075713 -1.5047092 -1.5046708 -1.5043121 -1.5041808 -1.5022972 -1.5020493 -1.5015861 -1.5014986 -1.4997111 -1.4995480 -1.4987432 -1.4984352 -1.4968784 -1.4966034 -0.1349326 -0.0477461 0.0396714 0.0478494 0.2319316 0.2911014 0.3091340 0.3402779 0.3828426 0.3872021 0.4283599 0.4551497 0.4568553 0.4743599 0.4928214 0.4974157 0.5282947 0.5497847 0.6499551 0.6521258 0.6924761 0.7129303 0.7413823 0.7551469 0.8001868 0.8695341 0.9208312 1.0016173 1.1230322 1.1340128 1.2027096 1.2385463 1.2592771 1.3044836 1.3234179 1.3850057 1.4375173 1.4681881 1.5017503 1.5182651 1.5359625 1.5620001 1.6128236 1.6191472 1.6617633 1.7018052 1.7170768 1.8068004 1.8688269 1.9162166 1.9826874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.44444 1148 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142282 -6.5142200 -6.5142102 -6.5142077 -6.5119859 -6.5119805 -6.5116678 -6.5116609 -6.5045626 -6.5045540 -6.5045108 -6.5044925 -5.7618500 -5.7618492 -3.3048776 -3.3048753 -3.2771213 -3.2771208 -3.2564127 -3.2564118 -1.5120120 -1.5117518 -1.5105038 -1.5104288 -1.5079165 -1.5076894 -1.5047744 -1.5047359 -1.5044384 -1.5043035 -1.5022660 -1.5020610 -1.5013589 -1.5012793 -1.4995407 -1.4994186 -1.4986865 -1.4984727 -1.4968406 -1.4966776 -0.1184198 -0.0527247 0.0478046 0.0532741 0.2323096 0.2810107 0.3017917 0.3243283 0.3895766 0.3974516 0.4215795 0.4522372 0.4591684 0.4719219 0.4908093 0.4940996 0.5328431 0.5485271 0.6510108 0.6524186 0.6961382 0.7141018 0.7343661 0.7457686 0.8026043 0.8598552 0.9189458 0.9823841 1.1366998 1.1491961 1.2139158 1.2301273 1.2470832 1.3044769 1.3118649 1.3756707 1.4336919 1.4764897 1.5014111 1.5254524 1.5343347 1.5524963 1.6042721 1.6186242 1.6403591 1.6962549 1.7142925 1.7912442 1.8802489 1.9314515 1.9669686 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.04545 0.46667 1149 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142210 -6.5142109 -6.5142078 -6.5119865 -6.5119844 -6.5116652 -6.5116592 -6.5045623 -6.5045539 -6.5045082 -6.5044955 -5.7618485 -5.7618478 -3.3049009 -3.3048983 -3.2771195 -3.2771184 -3.2564112 -3.2564099 -1.5120480 -1.5118267 -1.5104252 -1.5103908 -1.5078103 -1.5077270 -1.5048306 -1.5047798 -1.5044692 -1.5043720 -1.5022320 -1.5020760 -1.5011755 -1.5011286 -1.4994290 -1.4993459 -1.4986116 -1.4984952 -1.4968486 -1.4967424 -0.1022474 -0.0613514 0.0536993 0.0572242 0.2367354 0.2709617 0.2955154 0.3122460 0.3948695 0.4095405 0.4156983 0.4459506 0.4619296 0.4704046 0.4892646 0.4917987 0.5370915 0.5468043 0.6516370 0.6528963 0.6996909 0.7145832 0.7283358 0.7378892 0.8095976 0.8488440 0.9223000 0.9650878 1.1522237 1.1658104 1.2058263 1.2217167 1.2466547 1.2960639 1.3144764 1.3633269 1.4355699 1.4823375 1.4967105 1.5295374 1.5377463 1.5511406 1.5919497 1.6178747 1.6304469 1.6796897 1.7266799 1.7744815 1.8939623 1.9412008 1.9546718 1.9973064 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.04545 0.48889 1150 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142283 -6.5142249 -6.5142127 -6.5142090 -6.5119864 -6.5119848 -6.5116660 -6.5116586 -6.5045620 -6.5045552 -6.5045074 -6.5044974 -5.7618475 -5.7618474 -3.3049117 -3.3049111 -3.2771181 -3.2771174 -3.2564099 -3.2564096 -1.5120344 -1.5118871 -1.5104019 -1.5103568 -1.5078462 -1.5077320 -1.5048666 -1.5048195 -1.5045259 -1.5044250 -1.5022150 -1.5020910 -1.5010911 -1.5010469 -1.4993585 -1.4993428 -1.4985660 -1.4985280 -1.4968070 -1.4967886 -0.0869020 -0.0730094 0.0567948 0.0593541 0.2427223 0.2624831 0.2919747 0.3057163 0.3998456 0.4097003 0.4206045 0.4385921 0.4640647 0.4692961 0.4883853 0.4906472 0.5406002 0.5446720 0.6519218 0.6532316 0.7022813 0.7139360 0.7268232 0.7318350 0.8178027 0.8387449 0.9286307 0.9519685 1.1691226 1.1811326 1.1888201 1.2076940 1.2610252 1.2786726 1.3277822 1.3492797 1.4407196 1.4752268 1.5070169 1.5221072 1.5372093 1.5632140 1.5848910 1.6019061 1.6406780 1.6655010 1.7414943 1.7576974 1.9082860 1.9293074 1.9655369 1.9817466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.00000 1151 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140996 -6.5140559 -6.5140508 -6.5119942 -6.5119896 -6.5116830 -6.5116722 -6.5045880 -6.5045853 -6.5045609 -6.5044693 -5.7619185 -5.7619137 -3.3037017 -3.3036924 -3.2772322 -3.2772311 -3.2565119 -3.2565113 -1.5164482 -1.5159153 -1.5102971 -1.5101024 -1.5090089 -1.5078228 -1.5056802 -1.5048328 -1.5036555 -1.5032431 -1.5029107 -1.5020908 -1.5020523 -1.5019515 -1.5012356 -1.5010389 -1.4995546 -1.4987704 -1.4973517 -1.4964239 -0.3128442 -0.1505024 -0.1038150 -0.0716199 0.2132725 0.2234078 0.2905636 0.4050432 0.4599822 0.4762764 0.4955258 0.4988738 0.5109579 0.5162079 0.5276050 0.5401167 0.5541321 0.5619274 0.7105780 0.7674740 0.8355536 0.8527850 0.9243621 0.9496319 1.0114026 1.0275092 1.0586293 1.1148481 1.1331849 1.2297800 1.2538253 1.2940476 1.3138491 1.3612207 1.3736339 1.3791069 1.4331878 1.4440914 1.4731946 1.5126884 1.5155496 1.5327237 1.5418543 1.6494464 1.6528282 1.6686730 1.7179031 1.7238713 1.7336793 1.8728121 1.8958617 1.9069507 1.9797197 1.9849698 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 94 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.02222 1152 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141121 -6.5140954 -6.5140559 -6.5140553 -6.5119948 -6.5119911 -6.5116834 -6.5116720 -6.5045882 -6.5045857 -6.5045620 -6.5044703 -5.7619182 -5.7619134 -3.3037076 -3.3036987 -3.2772317 -3.2772309 -3.2565114 -3.2565109 -1.5164301 -1.5158279 -1.5102589 -1.5100711 -1.5090332 -1.5078677 -1.5056480 -1.5048623 -1.5036553 -1.5032104 -1.5029224 -1.5021050 -1.5020502 -1.5020045 -1.5012546 -1.5010787 -1.4995604 -1.4987788 -1.4973577 -1.4964491 -0.3123143 -0.1500492 -0.1033430 -0.0711625 0.2138043 0.2238645 0.2909328 0.4052254 0.4599707 0.4760287 0.4956320 0.4990359 0.5107669 0.5159717 0.5276624 0.5397995 0.5539544 0.5620755 0.7104507 0.7631489 0.8357289 0.8530271 0.9220085 0.9469452 1.0037592 1.0207272 1.0593710 1.1171155 1.1394801 1.2309766 1.2593581 1.2968175 1.3169174 1.3565072 1.3699823 1.3735662 1.4274919 1.4429228 1.4784939 1.4980084 1.5312377 1.5371636 1.5508812 1.6367134 1.6550220 1.6833574 1.7018833 1.7247775 1.7539653 1.8725214 1.8752816 1.9222896 1.9665719 1.9940953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.04444 1153 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141153 -6.5140941 -6.5140598 -6.5140583 -6.5119945 -6.5119895 -6.5116827 -6.5116709 -6.5045873 -6.5045847 -6.5045612 -6.5044703 -5.7619171 -5.7619125 -3.3037244 -3.3037170 -3.2772299 -3.2772287 -3.2565099 -3.2565097 -1.5163326 -1.5156873 -1.5101221 -1.5099398 -1.5090868 -1.5079185 -1.5056817 -1.5049232 -1.5036120 -1.5031663 -1.5028872 -1.5021023 -1.5020809 -1.5020155 -1.5012996 -1.5011453 -1.4995353 -1.4987525 -1.4973451 -1.4964515 -0.3107251 -0.1486915 -0.1019281 -0.0697918 0.2153984 0.2252331 0.2920345 0.4057662 0.4599309 0.4753398 0.4959147 0.4994849 0.5102361 0.5152894 0.5278253 0.5387238 0.5534462 0.5624997 0.7098848 0.7514562 0.8361637 0.8535863 0.9128595 0.9419555 0.9840360 1.0030905 1.0611975 1.1214691 1.1572372 1.2330068 1.2743563 1.3007754 1.3270732 1.3402783 1.3525329 1.3690386 1.4307730 1.4383801 1.4623450 1.5129949 1.5297653 1.5505384 1.5725745 1.6378855 1.6547472 1.6704502 1.7181269 1.7311344 1.7741532 1.8528380 1.8716707 1.9281051 1.9535601 1.9896786 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) : 0.1 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 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.06667 1154 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5140974 -6.5140625 -6.5140599 -6.5119928 -6.5119871 -6.5116807 -6.5116701 -6.5045851 -6.5045833 -6.5045593 -6.5044699 -5.7619154 -5.7619108 -3.3037531 -3.3037458 -3.2772270 -3.2772260 -3.2565074 -3.2565070 -1.5161637 -1.5155323 -1.5099134 -1.5097300 -1.5091431 -1.5079405 -1.5057257 -1.5049590 -1.5035453 -1.5031076 -1.5028519 -1.5021592 -1.5021441 -1.5019938 -1.5013677 -1.5011684 -1.4995147 -1.4987170 -1.4973342 -1.4964290 -0.3080781 -0.1464353 -0.0995735 -0.0675138 0.2180464 0.2275069 0.2938443 0.4066412 0.4598242 0.4743286 0.4962370 0.5000370 0.5094206 0.5142346 0.5280633 0.5365127 0.5526990 0.5630969 0.7078781 0.7360172 0.8365974 0.8536675 0.8958779 0.9375153 0.9584770 0.9793766 1.0636685 1.1247221 1.1838799 1.2341948 1.2859886 1.3040185 1.3171683 1.3253932 1.3499469 1.3696680 1.4214196 1.4459882 1.4619786 1.5133402 1.5228465 1.5672649 1.6006251 1.6389153 1.6644626 1.6689629 1.7197632 1.7564236 1.7828587 1.8386189 1.8705727 1.9239353 1.9413691 1.9697176 1.9977025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.08889 1155 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141205 -6.5140993 -6.5140641 -6.5140635 -6.5119914 -6.5119864 -6.5116779 -6.5116706 -6.5045833 -6.5045801 -6.5045555 -6.5044703 -5.7619131 -5.7619085 -3.3037923 -3.3037852 -3.2772228 -3.2772224 -3.2565039 -3.2565029 -1.5159391 -1.5152974 -1.5096026 -1.5094524 -1.5091948 -1.5080316 -1.5057971 -1.5050201 -1.5034685 -1.5030082 -1.5028252 -1.5022426 -1.5021612 -1.5019794 -1.5014699 -1.5012145 -1.4994736 -1.4986797 -1.4973088 -1.4964238 -0.3043762 -0.1432914 -0.0962853 -0.0643376 0.2217342 0.2306756 0.2963209 0.4078087 0.4595954 0.4731452 0.4963727 0.5004317 0.5082998 0.5129031 0.5283045 0.5326638 0.5519126 0.5637017 0.7005562 0.7237131 0.8364067 0.8497239 0.8773333 0.9221892 0.9394965 0.9556748 1.0665381 1.1255297 1.2161408 1.2330338 1.2713244 1.2871633 1.3171142 1.3184675 1.3629843 1.3737871 1.4160280 1.4525600 1.4755420 1.5056198 1.5230432 1.5715444 1.6228258 1.6524223 1.6757773 1.6829254 1.7204312 1.7679966 1.7927962 1.8319174 1.8689999 1.9117184 1.9353378 1.9531983 1.9971135 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.11111 1156 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141105 -6.5140720 -6.5140698 -6.5119907 -6.5119842 -6.5116779 -6.5116720 -6.5045816 -6.5045795 -6.5045536 -6.5044720 -5.7619102 -5.7619058 -3.3038422 -3.3038349 -3.2772184 -3.2772179 -3.2564998 -3.2564985 -1.5156685 -1.5150617 -1.5094413 -1.5092362 -1.5090516 -1.5081802 -1.5059555 -1.5051340 -1.5033884 -1.5029161 -1.5027849 -1.5023678 -1.5022775 -1.5019610 -1.5015768 -1.5013286 -1.4994629 -1.4986584 -1.4972894 -1.4964197 -0.2996235 -0.1392753 -0.0920729 -0.0602784 0.2264390 0.2347262 0.2994009 0.4092121 0.4591724 0.4719035 0.4960002 0.5001928 0.5065235 0.5112885 0.5267389 0.5288761 0.5512850 0.5640506 0.6858115 0.7193879 0.8296892 0.8381027 0.8673268 0.8939212 0.9204455 0.9461696 1.0695113 1.1230514 1.2249537 1.2410901 1.2579083 1.2634562 1.3138548 1.3183892 1.3680497 1.3864808 1.4147072 1.4674017 1.4804399 1.5117712 1.5324931 1.5662879 1.6365592 1.6664394 1.6855901 1.7007980 1.7321547 1.7666225 1.8027094 1.8341799 1.8623245 1.8970149 1.9300762 1.9548080 1.9944712 1.9999501 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.13333 1157 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141169 -6.5140782 -6.5140773 -6.5119895 -6.5119806 -6.5116750 -6.5116708 -6.5045785 -6.5045759 -6.5045507 -6.5044732 -5.7619068 -5.7619026 -3.3039005 -3.3038938 -3.2772126 -3.2772123 -3.2564945 -3.2564936 -1.5153224 -1.5147637 -1.5095588 -1.5087983 -1.5086516 -1.5082831 -1.5060690 -1.5052299 -1.5032610 -1.5028088 -1.5027727 -1.5024752 -1.5023577 -1.5019455 -1.5016686 -1.5014425 -1.4994291 -1.4985832 -1.4972587 -1.4964026 -0.2938257 -0.1344096 -0.0869480 -0.0553557 0.2321272 0.2396443 0.3029968 0.4107742 0.4584893 0.4706648 0.4947776 0.4969324 0.5037715 0.5094400 0.5215742 0.5288708 0.5508913 0.5638077 0.6702213 0.7186183 0.8056082 0.8320227 0.8533470 0.8731228 0.9011857 0.9446650 1.0719580 1.1161979 1.2085596 1.2212167 1.2460804 1.2783561 1.3145576 1.3213626 1.3686718 1.3952839 1.4065830 1.4863110 1.4986163 1.5127514 1.5503210 1.5764698 1.6395937 1.6508815 1.7047015 1.7256669 1.7477334 1.7624903 1.8102241 1.8399982 1.8507527 1.8898005 1.9409983 1.9508005 1.9760075 1.9939413 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)) : 0.070 5113.014 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= 0.16667 0.09091 0.15556 1158 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141322 -6.5141283 -6.5140923 -6.5140884 -6.5119920 -6.5119837 -6.5116741 -6.5116707 -6.5045791 -6.5045745 -6.5045483 -6.5044769 -5.7619030 -5.7618990 -3.3039677 -3.3039618 -3.2772068 -3.2772063 -3.2564891 -3.2564883 -1.5149637 -1.5144407 -1.5097847 -1.5086253 -1.5082606 -1.5081942 -1.5062335 -1.5054178 -1.5031842 -1.5028206 -1.5027093 -1.5025998 -1.5024486 -1.5019310 -1.5017886 -1.5016139 -1.4994015 -1.4985791 -1.4972813 -1.4964361 -0.2869904 -0.1287248 -0.0809276 -0.0495989 0.2387450 0.2454176 0.3069824 0.4123817 0.4575125 0.4693264 0.4845310 0.4932431 0.5018160 0.5081438 0.5191211 0.5287534 0.5506829 0.5625553 0.6575303 0.7188655 0.7793182 0.8186902 0.8263532 0.8640444 0.8941930 0.9437906 1.0721791 1.1047183 1.1919603 1.1964467 1.2320386 1.2751319 1.3193168 1.3433891 1.3691070 1.3922505 1.4035360 1.4864023 1.5267918 1.5395508 1.5547918 1.6044336 1.6223865 1.6514029 1.7063627 1.7330328 1.7565245 1.7767200 1.8106145 1.8326743 1.8756327 1.8860736 1.9328158 1.9564226 1.9640960 1.9824549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.17778 1159 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141377 -6.5141306 -6.5141028 -6.5140993 -6.5119916 -6.5119833 -6.5116714 -6.5116699 -6.5045760 -6.5045720 -6.5045455 -6.5044780 -5.7618988 -5.7618949 -3.3040408 -3.3040347 -3.2771999 -3.2771995 -3.2564827 -3.2564817 -1.5144780 -1.5141033 -1.5099649 -1.5088319 -1.5077760 -1.5076667 -1.5063839 -1.5055489 -1.5031492 -1.5028444 -1.5028107 -1.5025895 -1.5023643 -1.5019994 -1.5018463 -1.5016895 -1.4993484 -1.4985498 -1.4972557 -1.4964346 -0.2791276 -0.1222624 -0.0740333 -0.0430451 0.2462047 0.2520515 0.3111844 0.4138300 0.4562610 0.4654338 0.4677136 0.4910852 0.4997986 0.5076091 0.5184643 0.5281625 0.5505703 0.5598657 0.6485787 0.7192718 0.7547342 0.7948247 0.8005429 0.8589002 0.8960554 0.9420285 1.0655076 1.0926834 1.1736024 1.1806197 1.2132180 1.2717850 1.3147057 1.3419070 1.3902011 1.3939783 1.4084302 1.4837706 1.5440942 1.5616589 1.5713872 1.6107274 1.6344319 1.6533122 1.7036141 1.7266385 1.7574657 1.7667803 1.8343922 1.8451534 1.8830167 1.9087880 1.9154652 1.9386155 1.9623418 1.9870949 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.20000 1160 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141448 -6.5141296 -6.5141103 -6.5141066 -6.5119889 -6.5119821 -6.5116696 -6.5116680 -6.5045734 -6.5045665 -6.5045427 -6.5044788 -5.7618942 -5.7618905 -3.3041179 -3.3041126 -3.2771922 -3.2771918 -3.2564758 -3.2564747 -1.5140028 -1.5137075 -1.5101045 -1.5090252 -1.5071930 -1.5070656 -1.5065224 -1.5056808 -1.5032150 -1.5029784 -1.5028433 -1.5025251 -1.5022071 -1.5020771 -1.5019085 -1.5016361 -1.4993010 -1.4985045 -1.4972207 -1.4964324 -0.2702503 -0.1150782 -0.0662940 -0.0357460 0.2543520 0.2595856 0.3153575 0.4143909 0.4433788 0.4548007 0.4650180 0.4889625 0.4972691 0.5072034 0.5181644 0.5266934 0.5503123 0.5555958 0.6429826 0.7181500 0.7347189 0.7685461 0.7762350 0.8559266 0.9009985 0.9383778 1.0484297 1.0844542 1.1579409 1.1700365 1.1941588 1.2683247 1.3044328 1.3341803 1.3872641 1.3967511 1.4517095 1.4825755 1.5321384 1.5621585 1.6002098 1.6303292 1.6451930 1.6665129 1.6946939 1.7230216 1.7491006 1.7606910 1.8526874 1.8636195 1.8862901 1.9006573 1.9227452 1.9362793 1.9661982 1.9936610 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.22222 1161 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141418 -6.5141198 -6.5141194 -6.5119888 -6.5119828 -6.5116698 -6.5116673 -6.5045727 -6.5045643 -6.5045394 -6.5044800 -5.7618895 -5.7618860 -3.3041997 -3.3041954 -3.2771847 -3.2771840 -3.2564682 -3.2564679 -1.5136237 -1.5133579 -1.5102892 -1.5092906 -1.5067886 -1.5065617 -1.5064290 -1.5058504 -1.5033406 -1.5031842 -1.5028412 -1.5026012 -1.5023066 -1.5020841 -1.5018956 -1.5015219 -1.4992522 -1.4984766 -1.4971912 -1.4964369 -0.2603755 -0.1072490 -0.0577480 -0.0277707 0.2629484 0.2681017 0.3191321 0.4083411 0.4257948 0.4529456 0.4611137 0.4869672 0.4943475 0.5062872 0.5174939 0.5237686 0.5478037 0.5519894 0.6399678 0.7087163 0.7262861 0.7446754 0.7542241 0.8529440 0.9069144 0.9318230 1.0267418 1.0761239 1.1470840 1.1607474 1.1788726 1.2597850 1.2952000 1.3276320 1.3858346 1.4021496 1.4784410 1.4975803 1.5128835 1.5595944 1.6015188 1.6497356 1.6641691 1.6738255 1.6925003 1.7190967 1.7369832 1.7845849 1.8437407 1.8701685 1.8743667 1.9082112 1.9274190 1.9439508 1.9884382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.24444 1162 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141685 -6.5141483 -6.5141327 -6.5141291 -6.5119859 -6.5119813 -6.5116691 -6.5116635 -6.5045744 -6.5045580 -6.5045361 -6.5044779 -5.7618846 -5.7618813 -3.3042844 -3.3042793 -3.2771762 -3.2771756 -3.2564617 -3.2564607 -1.5132029 -1.5129847 -1.5104717 -1.5095420 -1.5069295 -1.5061462 -1.5058539 -1.5057473 -1.5035168 -1.5033790 -1.5029138 -1.5026763 -1.5024497 -1.5019897 -1.5016991 -1.5013320 -1.4991995 -1.4983805 -1.4971491 -1.4964385 -0.2495252 -0.0988782 -0.0484445 -0.0192111 0.2717372 0.2776193 0.3219009 0.3872391 0.4226582 0.4497286 0.4566398 0.4844138 0.4912082 0.5044694 0.5157231 0.5192474 0.5415943 0.5515058 0.6388204 0.6950913 0.7222578 0.7250306 0.7388497 0.8487097 0.9127281 0.9215268 1.0051560 1.0667808 1.1344033 1.1563740 1.1693117 1.2447716 1.2905004 1.3234942 1.3888793 1.4086481 1.4627662 1.5011877 1.5313594 1.5635812 1.5968967 1.6432790 1.6526656 1.6792566 1.7075785 1.7309375 1.7535790 1.8009920 1.8303872 1.8606098 1.8759203 1.9045869 1.9214407 1.9794008 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.26667 1163 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141769 -6.5141575 -6.5141421 -6.5141353 -6.5119843 -6.5119802 -6.5116654 -6.5116605 -6.5045711 -6.5045551 -6.5045306 -6.5044775 -5.7618797 -5.7618766 -3.3043687 -3.3043637 -3.2771677 -3.2771676 -3.2564540 -3.2564531 -1.5128033 -1.5126222 -1.5106190 -1.5097577 -1.5070809 -1.5062952 -1.5052624 -1.5050889 -1.5036713 -1.5035267 -1.5030330 -1.5028107 -1.5024575 -1.5019565 -1.5014108 -1.5011213 -1.4991232 -1.4983630 -1.4971159 -1.4964226 -0.2377272 -0.0901093 -0.0384494 -0.0101913 0.2805420 0.2878660 0.3223891 0.3641525 0.4224613 0.4431459 0.4539023 0.4795054 0.4877244 0.5018162 0.5108617 0.5156966 0.5355516 0.5514981 0.6389490 0.6830248 0.7082540 0.7144750 0.7352485 0.8425228 0.9072630 0.9174398 0.9856666 1.0586369 1.1191202 1.1524411 1.1685154 1.2267838 1.2890582 1.3222067 1.3943236 1.4160044 1.4388217 1.4953167 1.5288552 1.5818666 1.6034884 1.6287751 1.6396293 1.6749587 1.7036502 1.7613006 1.7862199 1.7971356 1.8160154 1.8655630 1.8750777 1.9076169 1.9266531 1.9899748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.28889 1164 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141829 -6.5141660 -6.5141533 -6.5141504 -6.5119839 -6.5119797 -6.5116637 -6.5116598 -6.5045697 -6.5045528 -6.5045273 -6.5044783 -5.7618748 -5.7618720 -3.3044525 -3.3044473 -3.2771598 -3.2771597 -3.2564469 -3.2564461 -1.5124590 -1.5122848 -1.5107422 -1.5100063 -1.5072367 -1.5064695 -1.5046833 -1.5045688 -1.5038139 -1.5036652 -1.5032609 -1.5029812 -1.5024728 -1.5019329 -1.5011544 -1.5008757 -1.4990598 -1.4983508 -1.4970762 -1.4964293 -0.2250179 -0.0811431 -0.0278499 -0.0008744 0.2890981 0.2975664 0.3178591 0.3465113 0.4200075 0.4352719 0.4526600 0.4708013 0.4828415 0.4987747 0.5056503 0.5131488 0.5303971 0.5515091 0.6399207 0.6727409 0.6973080 0.7064123 0.7367150 0.8340498 0.8900617 0.9194289 0.9692639 1.0533978 1.1040280 1.1456151 1.1750008 1.2099646 1.2900810 1.3217546 1.3988865 1.4143057 1.4257474 1.4842853 1.5243848 1.5721751 1.5942472 1.6247148 1.6579614 1.6717053 1.6986140 1.7615938 1.7837440 1.8122765 1.8247573 1.8699901 1.8808342 1.9087793 1.9628914 1.9796957 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.31111 1165 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141901 -6.5141737 -6.5141648 -6.5141622 -6.5119832 -6.5119809 -6.5116649 -6.5116599 -6.5045690 -6.5045517 -6.5045246 -6.5044812 -5.7618701 -5.7618676 -3.3045331 -3.3045285 -3.2771525 -3.2771523 -3.2564398 -3.2564397 -1.5121704 -1.5120306 -1.5108466 -1.5102186 -1.5073695 -1.5066690 -1.5042845 -1.5041560 -1.5038618 -1.5037173 -1.5034146 -1.5031331 -1.5024614 -1.5019163 -1.5008831 -1.5006324 -1.4990098 -1.4983441 -1.4970376 -1.4964833 -0.2114449 -0.0722615 -0.0167617 0.0085281 0.2930778 0.2996770 0.3157746 0.3383977 0.4111164 0.4300905 0.4518488 0.4599372 0.4760285 0.4949569 0.5031205 0.5109153 0.5259623 0.5514542 0.6414171 0.6645356 0.6907279 0.7020573 0.7391928 0.8233264 0.8715430 0.9168899 0.9567466 1.0514977 1.0905869 1.1370411 1.1830003 1.1995761 1.2927484 1.3192910 1.3862143 1.4101880 1.4349416 1.4706909 1.5205612 1.5579661 1.5715010 1.6255952 1.6453612 1.6937595 1.7070395 1.7519346 1.7630330 1.8106197 1.8410005 1.8861295 1.8922563 1.9335592 1.9674734 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.010 1126.267 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.33333 1166 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141953 -6.5141768 -6.5141678 -6.5141666 -6.5119814 -6.5119782 -6.5116626 -6.5116593 -6.5045674 -6.5045492 -6.5045208 -6.5044817 -5.7618656 -5.7618634 -3.3046085 -3.3046041 -3.2771457 -3.2771448 -3.2564334 -3.2564330 -1.5119531 -1.5118105 -1.5108150 -1.5103628 -1.5074900 -1.5067965 -1.5042163 -1.5041422 -1.5036948 -1.5035760 -1.5032675 -1.5030256 -1.5024031 -1.5018899 -1.5006085 -1.5003472 -1.4989433 -1.4983413 -1.4969807 -1.4965107 -0.1970696 -0.0638610 -0.0053402 0.0177557 0.2772625 0.3058730 0.3224167 0.3367529 0.3977545 0.4235669 0.4493066 0.4536699 0.4680093 0.4908621 0.5015502 0.5096205 0.5223139 0.5512953 0.6431994 0.6587176 0.6877770 0.7007324 0.7416359 0.8107197 0.8534577 0.9093799 0.9477098 1.0521598 1.0797294 1.1266130 1.1864772 1.2030364 1.2941904 1.3137122 1.3669167 1.4141519 1.4454151 1.4605236 1.5084913 1.5486100 1.5531276 1.6177602 1.6383719 1.6865467 1.7120987 1.7403784 1.7747980 1.8016434 1.8386665 1.8890776 1.9312055 1.9541441 1.9798600 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.35556 1167 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142048 -6.5141887 -6.5141808 -6.5141756 -6.5119842 -6.5119781 -6.5116619 -6.5116594 -6.5045663 -6.5045476 -6.5045187 -6.5044815 -5.7618615 -5.7618596 -3.3046788 -3.3046755 -3.2771392 -3.2771380 -3.2564274 -3.2564271 -1.5118317 -1.5116530 -1.5108244 -1.5105866 -1.5076199 -1.5069943 -1.5043630 -1.5042945 -1.5038864 -1.5036992 -1.5028033 -1.5026664 -1.5023716 -1.5018829 -1.5003626 -1.5001114 -1.4988808 -1.4983392 -1.4969153 -1.4965401 -0.1819750 -0.0564963 0.0062013 0.0265147 0.2599350 0.3113424 0.3208340 0.3444504 0.3835912 0.4118677 0.4468536 0.4521044 0.4610897 0.4870306 0.4992995 0.5086860 0.5203029 0.5509898 0.6450672 0.6550804 0.6875502 0.7015158 0.7432830 0.7969393 0.8371899 0.8993033 0.9397256 1.0520569 1.0729668 1.1174612 1.1897923 1.2148654 1.2858792 1.3112086 1.3503012 1.4172519 1.4507539 1.4606306 1.4907236 1.5299624 1.5546741 1.5994091 1.6401032 1.6760925 1.6996157 1.7200875 1.7831914 1.8125286 1.8424971 1.8887284 1.9452698 1.9817358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.37778 1168 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142088 -6.5141953 -6.5141861 -6.5141813 -6.5119840 -6.5119788 -6.5116610 -6.5116604 -6.5045653 -6.5045464 -6.5045155 -6.5044835 -5.7618577 -5.7618562 -3.3047414 -3.3047391 -3.2771334 -3.2771330 -3.2564222 -3.2564219 -1.5118081 -1.5115583 -1.5107816 -1.5105995 -1.5077181 -1.5071436 -1.5044821 -1.5044075 -1.5040514 -1.5038370 -1.5023853 -1.5023231 -1.5022178 -1.5018514 -1.5001120 -1.4998665 -1.4988288 -1.4983491 -1.4968814 -1.4965562 -0.1662683 -0.0508989 0.0175780 0.0345299 0.2454904 0.3118049 0.3150293 0.3563635 0.3705868 0.3991669 0.4434533 0.4507769 0.4588820 0.4833801 0.4966450 0.5062570 0.5210646 0.5505099 0.6468890 0.6531408 0.6890909 0.7037577 0.7432823 0.7831104 0.8236880 0.8891922 0.9313574 1.0440381 1.0745083 1.1142240 1.1965960 1.2287125 1.2676973 1.3104178 1.3380167 1.4189715 1.4449231 1.4717481 1.4758892 1.5180982 1.5549555 1.5828813 1.6379489 1.6648710 1.6842254 1.7069014 1.7673523 1.8221059 1.8640509 1.8883615 1.9559011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.40000 1169 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142171 -6.5142090 -6.5141988 -6.5141936 -6.5119858 -6.5119814 -6.5116655 -6.5116611 -6.5045665 -6.5045491 -6.5045146 -6.5044882 -5.7618547 -5.7618533 -3.3047976 -3.3047943 -3.2771287 -3.2771280 -3.2564187 -3.2564179 -1.5119077 -1.5115666 -1.5107341 -1.5105554 -1.5078162 -1.5074434 -1.5046353 -1.5045731 -1.5042019 -1.5040445 -1.5023471 -1.5020475 -1.5019168 -1.5017438 -1.4998772 -1.4997019 -1.4988063 -1.4983924 -1.4969177 -1.4965860 -0.1500961 -0.0479343 0.0283998 0.0416199 0.2352350 0.3021909 0.3123232 0.3565946 0.3704711 0.3907504 0.4365969 0.4522663 0.4592028 0.4797245 0.4940131 0.5025518 0.5239129 0.5498215 0.6485587 0.6523680 0.6914479 0.7069767 0.7407797 0.7705974 0.8136082 0.8798580 0.9235885 1.0289309 1.0826439 1.1181571 1.2056141 1.2428919 1.2462202 1.3021993 1.3340024 1.4161185 1.4348963 1.4667934 1.4863959 1.5157333 1.5446254 1.5752700 1.6317142 1.6514290 1.6665959 1.7056621 1.7496653 1.8220038 1.8688371 1.9047214 1.9772432 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.42222 1170 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142230 -6.5142149 -6.5142044 -6.5141988 -6.5119856 -6.5119808 -6.5116647 -6.5116605 -6.5045656 -6.5045485 -6.5045119 -6.5044889 -5.7618520 -5.7618509 -3.3048428 -3.3048398 -3.2771245 -3.2771237 -3.2564150 -3.2564142 -1.5119505 -1.5116420 -1.5106411 -1.5104678 -1.5078715 -1.5075653 -1.5047237 -1.5046543 -1.5043210 -1.5041708 -1.5023048 -1.5019992 -1.5015918 -1.5014914 -1.4996861 -1.4995363 -1.4987411 -1.4984137 -1.4968744 -1.4966040 -0.1336557 -0.0484170 0.0381476 0.0477445 0.2296852 0.2906371 0.3068606 0.3435191 0.3817687 0.3900216 0.4296441 0.4546591 0.4591540 0.4761897 0.4916225 0.4986742 0.5277050 0.5488676 0.6499131 0.6523984 0.6938182 0.7107937 0.7356824 0.7603082 0.8075274 0.8705818 0.9188110 1.0113019 1.0941505 1.1274982 1.2142827 1.2241513 1.2552183 1.2926790 1.3324610 1.4053833 1.4255929 1.4693046 1.4987903 1.5207763 1.5289099 1.5698160 1.6283256 1.6345727 1.6492181 1.7131592 1.7318479 1.8158463 1.8691181 1.9238434 1.9750726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1124.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.44444 1171 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142196 -6.5142091 -6.5142028 -6.5119856 -6.5119826 -6.5116639 -6.5116604 -6.5045654 -6.5045480 -6.5045094 -6.5044902 -5.7618500 -5.7618491 -3.3048776 -3.3048748 -3.2771215 -3.2771207 -3.2564122 -3.2564114 -1.5119958 -1.5117454 -1.5105554 -1.5103936 -1.5079052 -1.5076644 -1.5048029 -1.5047104 -1.5044095 -1.5042736 -1.5022700 -1.5020009 -1.5013356 -1.5012719 -1.4995393 -1.4994157 -1.4986797 -1.4984421 -1.4968414 -1.4966331 -0.1172174 -0.0528006 0.0461633 0.0529111 0.2285802 0.2790960 0.3005211 0.3304634 0.3883391 0.3981866 0.4235003 0.4561760 0.4580851 0.4734475 0.4895852 0.4953565 0.5317543 0.5475861 0.6508306 0.6529279 0.6956357 0.7146878 0.7297695 0.7517885 0.8057260 0.8605583 0.9188120 0.9936494 1.1080105 1.1401812 1.2017154 1.2183854 1.2624675 1.2942293 1.3263963 1.3890579 1.4227047 1.4787374 1.4998380 1.5222348 1.5308716 1.5608254 1.6165479 1.6245315 1.6395530 1.7130838 1.7263134 1.8037012 1.8754259 1.9399306 1.9582015 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.09091 0.46667 1172 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142256 -6.5142240 -6.5142104 -6.5142084 -6.5119835 -6.5119808 -6.5116606 -6.5116585 -6.5045635 -6.5045467 -6.5045047 -6.5044894 -5.7618483 -5.7618478 -3.3049001 -3.3048988 -3.2771183 -3.2771178 -3.2564098 -3.2564094 -1.5120175 -1.5117966 -1.5104876 -1.5103017 -1.5078360 -1.5077282 -1.5048482 -1.5047526 -1.5045219 -1.5043492 -1.5022133 -1.5019776 -1.5011649 -1.5010993 -1.4994075 -1.4993536 -1.4985948 -1.4984332 -1.4967771 -1.4966449 -0.1011513 -0.0609643 0.0517609 0.0569508 0.2307432 0.2689838 0.2954558 0.3198009 0.3931934 0.4075072 0.4192679 0.4518912 0.4600946 0.4719196 0.4880495 0.4930126 0.5355754 0.5459559 0.6513623 0.6535813 0.6967146 0.7169522 0.7269480 0.7441331 0.8075206 0.8506064 0.9230702 0.9778599 1.1237970 1.1543312 1.1805877 1.2120280 1.2709546 1.3062023 1.3150101 1.3711420 1.4265487 1.4860634 1.4918657 1.5297256 1.5362462 1.5572707 1.5991214 1.6103756 1.6462775 1.6969562 1.7402676 1.7884699 1.8859914 1.9380656 1.9584053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.09091 0.48889 1173 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142250 -6.5142094 -6.5142079 -6.5119809 -6.5119794 -6.5116594 -6.5116573 -6.5045620 -6.5045444 -6.5045035 -6.5044880 -5.7618475 -5.7618472 -3.3049113 -3.3049106 -3.2771167 -3.2771164 -3.2564084 -3.2564080 -1.5119828 -1.5118274 -1.5104548 -1.5102699 -1.5078500 -1.5077228 -1.5048244 -1.5047559 -1.5045277 -1.5043627 -1.5021874 -1.5019744 -1.5010732 -1.5010126 -1.4993304 -1.4993060 -1.4985438 -1.4984541 -1.4967163 -1.4966653 -0.0859645 -0.0722856 0.0545641 0.0592930 0.2336908 0.2623285 0.2928004 0.3136697 0.3970836 0.4097302 0.4207755 0.4470071 0.4616884 0.4711959 0.4872149 0.4918192 0.5384683 0.5442747 0.6516139 0.6539943 0.6971827 0.7162132 0.7298894 0.7373780 0.8104521 0.8435298 0.9283123 0.9670186 1.1412201 1.1599964 1.1670595 1.2018067 1.2841610 1.2999807 1.3196941 1.3560263 1.4323538 1.4751607 1.5059997 1.5213473 1.5426380 1.5680286 1.5831129 1.5985835 1.6558023 1.6839085 1.7558177 1.7721758 1.8972775 1.9240482 1.9732087 1.9887492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.00000 1174 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140987 -6.5140542 -6.5140499 -6.5119947 -6.5119901 -6.5116801 -6.5116696 -6.5045869 -6.5045816 -6.5045624 -6.5044714 -5.7619184 -5.7619138 -3.3037014 -3.3036926 -3.2772320 -3.2772309 -3.2565121 -3.2565112 -1.5164015 -1.5158942 -1.5102930 -1.5100850 -1.5089517 -1.5078512 -1.5056450 -1.5048448 -1.5036451 -1.5032066 -1.5029024 -1.5021008 -1.5020666 -1.5019045 -1.5012587 -1.5010594 -1.4995344 -1.4987591 -1.4973567 -1.4964259 -0.3103130 -0.1595663 -0.1048278 -0.0657376 0.2171301 0.2198665 0.3034545 0.3927892 0.4584524 0.4863498 0.4951214 0.4999960 0.5097755 0.5163842 0.5270987 0.5398871 0.5532760 0.5615318 0.7161674 0.7709303 0.8097299 0.8428332 0.9239761 0.9411965 1.0107034 1.0312773 1.0842385 1.1146497 1.1343542 1.2135092 1.2442495 1.2975836 1.3283325 1.3652664 1.3799121 1.3881065 1.4236387 1.4552192 1.4668681 1.5236357 1.5247796 1.5461213 1.5558668 1.6383721 1.6393854 1.6624404 1.7314752 1.7371562 1.7463380 1.8473077 1.8744115 1.8763701 1.9646091 1.9646551 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)) : 0.020 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 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.02222 1175 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141115 -6.5140924 -6.5140557 -6.5140545 -6.5119944 -6.5119916 -6.5116797 -6.5116693 -6.5045867 -6.5045823 -6.5045626 -6.5044722 -5.7619180 -5.7619135 -3.3037065 -3.3036988 -3.2772314 -3.2772305 -3.2565115 -3.2565108 -1.5163844 -1.5157767 -1.5102398 -1.5100942 -1.5089984 -1.5078954 -1.5056137 -1.5048615 -1.5036378 -1.5031696 -1.5029011 -1.5021065 -1.5020441 -1.5019591 -1.5012799 -1.5011006 -1.4995316 -1.4987592 -1.4973567 -1.4964489 -0.3097835 -0.1591023 -0.1043563 -0.0652908 0.2176206 0.2203699 0.3038112 0.3930048 0.4584136 0.4857528 0.4952854 0.5003545 0.5096051 0.5161504 0.5271940 0.5395932 0.5531278 0.5616864 0.7160262 0.7665769 0.8099338 0.8430863 0.9206431 0.9395080 1.0030562 1.0246614 1.0850192 1.1167259 1.1405936 1.2146711 1.2500236 1.3010429 1.3306047 1.3597548 1.3771310 1.3784114 1.4214879 1.4547780 1.4792572 1.5067942 1.5331546 1.5533781 1.5586676 1.6357012 1.6410867 1.6782399 1.7139932 1.7319190 1.7649272 1.8468352 1.8581177 1.8938114 1.9436220 1.9813225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.04444 1176 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140930 -6.5140574 -6.5140552 -6.5119938 -6.5119853 -6.5116761 -6.5116684 -6.5045840 -6.5045807 -6.5045585 -6.5044714 -5.7619169 -5.7619125 -3.3037241 -3.3037161 -3.2772295 -3.2772286 -3.2565100 -3.2565083 -1.5162904 -1.5156729 -1.5100962 -1.5099583 -1.5090264 -1.5079037 -1.5056415 -1.5048819 -1.5035782 -1.5031311 -1.5028307 -1.5021107 -1.5020525 -1.5019763 -1.5013113 -1.5010950 -1.4994903 -1.4987237 -1.4973271 -1.4964449 -0.3081957 -0.1577121 -0.1029430 -0.0639517 0.2190838 0.2218854 0.3048734 0.3936445 0.4582993 0.4841778 0.4957462 0.5011083 0.5092138 0.5154930 0.5274641 0.5386020 0.5526901 0.5621298 0.7153769 0.7548822 0.8104616 0.8436390 0.9088993 0.9373588 0.9832012 1.0072618 1.0867868 1.1208599 1.1581881 1.2169460 1.2657729 1.3070879 1.3351069 1.3469089 1.3515351 1.3758152 1.4311473 1.4506315 1.4748008 1.5151569 1.5237864 1.5663765 1.5742686 1.6408115 1.6501048 1.6802802 1.7151908 1.7292547 1.7759341 1.8431309 1.8526536 1.9064489 1.9243492 1.9850220 1.9987801 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.06667 1177 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5140969 -6.5140613 -6.5140593 -6.5119932 -6.5119867 -6.5116757 -6.5116685 -6.5045833 -6.5045789 -6.5045592 -6.5044724 -5.7619153 -5.7619109 -3.3037529 -3.3037456 -3.2772266 -3.2772260 -3.2565075 -3.2565063 -1.5161191 -1.5155060 -1.5098882 -1.5097404 -1.5091091 -1.5079971 -1.5057092 -1.5049560 -1.5035297 -1.5030319 -1.5028405 -1.5021394 -1.5020994 -1.5020349 -1.5013785 -1.5011898 -1.4994782 -1.4987034 -1.4973325 -1.4964512 -0.3055513 -0.1554017 -0.1005920 -0.0617274 0.2214926 0.2244240 0.3066134 0.3946881 0.4581044 0.4819952 0.4964370 0.5015275 0.5088252 0.5145024 0.5278407 0.5365417 0.5520183 0.5628081 0.7129401 0.7397769 0.8111343 0.8435730 0.8902278 0.9358833 0.9568605 0.9834616 1.0887655 1.1242956 1.1844582 1.2190278 1.2828093 1.3059891 1.3181599 1.3255171 1.3606753 1.3760474 1.4329183 1.4524883 1.4695812 1.5014746 1.5347899 1.5807887 1.6010776 1.6422912 1.6639401 1.6679325 1.7258372 1.7436520 1.7787783 1.8351034 1.8552599 1.9045311 1.9210833 1.9778544 1.9864872 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)) : 0.160 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= 0.16667 0.13636 0.08889 1178 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141015 -6.5140663 -6.5140642 -6.5119908 -6.5119872 -6.5116749 -6.5116679 -6.5045819 -6.5045786 -6.5045575 -6.5044732 -5.7619130 -5.7619087 -3.3037923 -3.3037851 -3.2772227 -3.2772225 -3.2565042 -3.2565029 -1.5159064 -1.5152912 -1.5096072 -1.5095005 -1.5091694 -1.5080991 -1.5057784 -1.5050307 -1.5034500 -1.5029596 -1.5028301 -1.5022167 -1.5021533 -1.5020214 -1.5014749 -1.5012693 -1.4994533 -1.4986740 -1.4973197 -1.4964658 -0.3018529 -0.1521802 -0.0973090 -0.0586275 0.2248073 0.2280025 0.3089835 0.3961033 0.4578260 0.4794608 0.4972311 0.5009251 0.5085379 0.5133859 0.5281986 0.5329455 0.5512843 0.5635828 0.7042633 0.7287010 0.8116316 0.8392560 0.8714928 0.9227850 0.9375970 0.9583427 1.0903834 1.1259956 1.2143021 1.2215766 1.2705566 1.2891865 1.3118809 1.3232205 1.3765599 1.3806257 1.4216165 1.4620534 1.4707490 1.5004176 1.5391510 1.5954889 1.6172021 1.6511090 1.6599167 1.6790850 1.7311073 1.7624568 1.7888142 1.8258301 1.8575669 1.8898736 1.9328249 1.9629293 1.9793923 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.11111 1179 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141218 -6.5141102 -6.5140715 -6.5140690 -6.5119902 -6.5119829 -6.5116739 -6.5116684 -6.5045792 -6.5045742 -6.5045529 -6.5044750 -5.7619101 -5.7619059 -3.3038420 -3.3038348 -3.2772181 -3.2772178 -3.2564995 -3.2564985 -1.5156176 -1.5150360 -1.5094026 -1.5092334 -1.5090491 -1.5082059 -1.5059181 -1.5051341 -1.5033654 -1.5028267 -1.5028084 -1.5023236 -1.5022275 -1.5019856 -1.5015502 -1.5013438 -1.4994280 -1.4986336 -1.4972893 -1.4964478 -0.2971047 -0.1480620 -0.0931031 -0.0546672 0.2289818 0.2326314 0.3119103 0.3978430 0.4574627 0.4766766 0.4976826 0.4991587 0.5077717 0.5121595 0.5268733 0.5293274 0.5506790 0.5642190 0.6884750 0.7252284 0.8103008 0.8243930 0.8618630 0.8929864 0.9211963 0.9461144 1.0908367 1.1255752 1.2174071 1.2352745 1.2526510 1.2700543 1.3115441 1.3257758 1.3820439 1.3921819 1.4143300 1.4716343 1.4756579 1.5165348 1.5440602 1.5945820 1.6247746 1.6441958 1.6818009 1.6978250 1.7408860 1.7658594 1.7993862 1.8322133 1.8596482 1.8766878 1.9391861 1.9417731 1.9862555 1.9972879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.13333 1180 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141261 -6.5141175 -6.5140807 -6.5140795 -6.5119907 -6.5119834 -6.5116724 -6.5116695 -6.5045778 -6.5045743 -6.5045505 -6.5044762 -5.7619067 -5.7619027 -3.3039008 -3.3038940 -3.2772128 -3.2772123 -3.2564948 -3.2564937 -1.5152915 -1.5147613 -1.5095639 -1.5088313 -1.5086510 -1.5083775 -1.5060373 -1.5052541 -1.5032643 -1.5028213 -1.5027514 -1.5024307 -1.5023221 -1.5019853 -1.5016974 -1.5014741 -1.4993988 -1.4985812 -1.4972978 -1.4964498 -0.2913127 -0.1430678 -0.0879875 -0.0498696 0.2339729 0.2383051 0.3152870 0.3998476 0.4569991 0.4736400 0.4943588 0.4981368 0.5057021 0.5100262 0.5222908 0.5292308 0.5502789 0.5644180 0.6723299 0.7246880 0.7945120 0.8150462 0.8519149 0.8674029 0.8983590 0.9452377 1.0886053 1.1226178 1.2083371 1.2134339 1.2424373 1.2774215 1.3170010 1.3268046 1.3774220 1.3969954 1.4161487 1.4839187 1.4983255 1.5182483 1.5667840 1.5931750 1.6165355 1.6386671 1.7067337 1.7228337 1.7416309 1.7673873 1.8026449 1.8494684 1.8626090 1.8704402 1.9313445 1.9406283 1.9742464 1.9933649 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.15556 1181 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141337 -6.5141290 -6.5140941 -6.5140889 -6.5119917 -6.5119846 -6.5116733 -6.5116687 -6.5045774 -6.5045733 -6.5045488 -6.5044781 -5.7619029 -5.7618990 -3.3039677 -3.3039616 -3.2772066 -3.2772062 -3.2564892 -3.2564882 -1.5149359 -1.5144718 -1.5097550 -1.5086914 -1.5082849 -1.5081929 -1.5061914 -1.5054441 -1.5031969 -1.5028354 -1.5027165 -1.5025616 -1.5023805 -1.5020083 -1.5018275 -1.5015998 -1.4993615 -1.4985768 -1.4972804 -1.4964872 -0.2844844 -0.1372253 -0.0819792 -0.0442641 0.2397389 0.2450028 0.3189611 0.4020357 0.4564268 0.4702333 0.4839680 0.4965887 0.5027033 0.5080684 0.5204408 0.5290935 0.5500434 0.5638310 0.6591883 0.7248028 0.7697638 0.8108569 0.8255738 0.8521431 0.8870071 0.9456066 1.0812618 1.1167132 1.1885487 1.1962824 1.2333535 1.2658813 1.3210177 1.3484671 1.3715739 1.3973223 1.4212908 1.4877929 1.5219958 1.5340705 1.5790283 1.6028513 1.6071302 1.6445667 1.7115058 1.7262872 1.7611993 1.7681503 1.8113299 1.8466087 1.8622894 1.8940594 1.9161317 1.9561185 1.9634779 1.9792758 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)) : 0.060 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= 0.16667 0.13636 0.17778 1182 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141379 -6.5141319 -6.5141032 -6.5140989 -6.5119917 -6.5119840 -6.5116721 -6.5116690 -6.5045754 -6.5045712 -6.5045457 -6.5044792 -5.7618987 -5.7618950 -3.3040406 -3.3040348 -3.2771998 -3.2771993 -3.2564829 -3.2564819 -1.5144484 -1.5141138 -1.5099419 -1.5088705 -1.5077819 -1.5076618 -1.5063571 -1.5055888 -1.5031949 -1.5028306 -1.5027872 -1.5025665 -1.5023095 -1.5020710 -1.5019056 -1.5016602 -1.4993285 -1.4985506 -1.4972605 -1.4964660 -0.2766302 -0.1305722 -0.0751006 -0.0378918 0.2462320 0.2526895 0.3227169 0.4042802 0.4556825 0.4655657 0.4669005 0.4941175 0.5003247 0.5072945 0.5201177 0.5283319 0.5498985 0.5621158 0.6498486 0.7239499 0.7471437 0.7961940 0.8003526 0.8386799 0.8876139 0.9453873 1.0671097 1.1072496 1.1699911 1.1846797 1.2205590 1.2561236 1.3101700 1.3506435 1.3984696 1.4039088 1.4193879 1.4844428 1.5276888 1.5582102 1.5876785 1.6113458 1.6226437 1.6500656 1.7128378 1.7218380 1.7528052 1.7798714 1.8360811 1.8440959 1.8652494 1.8976259 1.9264631 1.9480827 1.9651989 1.9825067 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.20000 1183 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141461 -6.5141380 -6.5141134 -6.5141074 -6.5119908 -6.5119841 -6.5116701 -6.5116653 -6.5045747 -6.5045662 -6.5045431 -6.5044804 -5.7618941 -5.7618906 -3.3041179 -3.3041136 -3.2771923 -3.2771919 -3.2564757 -3.2564750 -1.5140177 -1.5137115 -1.5101166 -1.5090960 -1.5072109 -1.5070742 -1.5065054 -1.5057179 -1.5032793 -1.5029922 -1.5027722 -1.5026021 -1.5022089 -1.5021882 -1.5018724 -1.5016389 -1.4992983 -1.4985147 -1.4972321 -1.4964620 -0.2677632 -0.1231595 -0.0673819 -0.0308075 0.2533917 0.2613166 0.3262331 0.4062124 0.4440171 0.4552743 0.4612925 0.4914609 0.4979370 0.5067801 0.5198142 0.5265385 0.5497483 0.5590959 0.6439375 0.7160166 0.7344113 0.7694491 0.7807169 0.8326600 0.8922143 0.9435648 1.0475784 1.0937605 1.1550399 1.1782457 1.2045758 1.2507340 1.2971390 1.3444619 1.3999500 1.4126421 1.4518908 1.4769060 1.5137478 1.5718473 1.6079570 1.6265848 1.6340181 1.6649354 1.6993931 1.7365246 1.7390704 1.7766900 1.8514671 1.8586275 1.8683485 1.8935924 1.9281813 1.9438600 1.9824206 1.9948238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.22222 1184 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141561 -6.5141420 -6.5141196 -6.5141190 -6.5119887 -6.5119811 -6.5116703 -6.5116649 -6.5045720 -6.5045627 -6.5045398 -6.5044815 -5.7618894 -5.7618861 -3.3041997 -3.3041953 -3.2771846 -3.2771839 -3.2564687 -3.2564674 -1.5136049 -1.5133713 -1.5102710 -1.5092950 -1.5067608 -1.5065372 -1.5064266 -1.5058787 -1.5034052 -1.5031723 -1.5027593 -1.5026337 -1.5023240 -1.5020763 -1.5018016 -1.5015382 -1.4992363 -1.4984895 -1.4972048 -1.4964559 -0.2579005 -0.1150567 -0.0588619 -0.0230855 0.2611334 0.2708220 0.3290038 0.4053028 0.4231972 0.4540201 0.4551440 0.4886201 0.4954352 0.5056917 0.5187138 0.5235227 0.5493337 0.5551180 0.6406947 0.7009561 0.7316090 0.7453209 0.7604574 0.8300724 0.8979337 0.9390419 1.0259053 1.0779971 1.1400361 1.1756786 1.1919346 1.2440045 1.2876933 1.3356522 1.4005460 1.4143900 1.4587841 1.4960528 1.5063868 1.5665251 1.6158182 1.6358460 1.6566719 1.6842526 1.6970389 1.7216060 1.7428573 1.7887540 1.8504067 1.8519382 1.8713974 1.9129634 1.9252064 1.9471868 1.9982324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.24444 1185 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141674 -6.5141470 -6.5141327 -6.5141277 -6.5119857 -6.5119787 -6.5116675 -6.5116633 -6.5045723 -6.5045558 -6.5045358 -6.5044791 -5.7618845 -5.7618814 -3.3042837 -3.3042791 -3.2771759 -3.2771757 -3.2564611 -3.2564602 -1.5131820 -1.5129913 -1.5104285 -1.5095566 -1.5069004 -1.5061542 -1.5058527 -1.5057453 -1.5035675 -1.5033388 -1.5028842 -1.5026375 -1.5024261 -1.5019548 -1.5016237 -1.5013323 -1.4991613 -1.4984411 -1.4971456 -1.4964564 -0.2470645 -0.1063589 -0.0495922 -0.0148242 0.2693303 0.2811180 0.3301184 0.3898469 0.4168698 0.4460181 0.4538329 0.4850264 0.4928458 0.5035488 0.5156110 0.5201839 0.5473177 0.5520010 0.6393782 0.6875448 0.7237413 0.7277766 0.7469705 0.8278067 0.9034325 0.9308338 1.0048951 1.0628058 1.1232776 1.1707828 1.1892135 1.2334088 1.2832128 1.3261412 1.4039539 1.4160178 1.4370620 1.5029867 1.5228902 1.5726685 1.6126998 1.6323678 1.6618259 1.6943192 1.7068058 1.7201062 1.7607001 1.7960041 1.8336395 1.8587849 1.8774586 1.9051594 1.9343734 1.9704619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.26667 1186 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141775 -6.5141558 -6.5141419 -6.5141384 -6.5119839 -6.5119784 -6.5116659 -6.5116625 -6.5045710 -6.5045534 -6.5045304 -6.5044797 -5.7618796 -5.7618767 -3.3043691 -3.3043637 -3.2771680 -3.2771674 -3.2564540 -3.2564532 -1.5128022 -1.5126386 -1.5105889 -1.5097928 -1.5070561 -1.5063210 -1.5052635 -1.5051251 -1.5037241 -1.5035371 -1.5030887 -1.5027516 -1.5025017 -1.5018817 -1.5013986 -1.5011239 -1.4991120 -1.4984153 -1.4970938 -1.4964400 -0.2352841 -0.0971979 -0.0396405 -0.0061564 0.2777718 0.2920518 0.3276120 0.3691076 0.4183724 0.4351568 0.4532255 0.4796362 0.4895846 0.5007415 0.5103255 0.5173730 0.5428948 0.5511450 0.6393845 0.6770687 0.7075008 0.7170815 0.7438487 0.8246655 0.9062523 0.9199341 0.9861433 1.0503161 1.1058573 1.1633001 1.1949262 1.2194345 1.2820358 1.3185433 1.4010113 1.4111611 1.4310180 1.4928463 1.5247017 1.5951019 1.6081260 1.6315147 1.6540826 1.6847545 1.6980925 1.7580925 1.7822429 1.7964824 1.8158567 1.8690972 1.8820520 1.9141421 1.9343747 1.9862724 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.28889 1187 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141664 -6.5141534 -6.5141509 -6.5119833 -6.5119804 -6.5116644 -6.5116626 -6.5045700 -6.5045532 -6.5045265 -6.5044809 -5.7618747 -5.7618721 -3.3044526 -3.3044477 -3.2771602 -3.2771596 -3.2564470 -3.2564464 -1.5124726 -1.5122960 -1.5107339 -1.5100287 -1.5072152 -1.5064945 -1.5046928 -1.5045655 -1.5038708 -1.5036750 -1.5032948 -1.5029637 -1.5024738 -1.5018787 -1.5011506 -1.5008942 -1.4990519 -1.4984211 -1.4970698 -1.4964543 -0.2225958 -0.0877582 -0.0290963 0.0027439 0.2859600 0.3030425 0.3184159 0.3540550 0.4189328 0.4238445 0.4527791 0.4715406 0.4845773 0.4985626 0.5047741 0.5144689 0.5380688 0.5509038 0.6402542 0.6689196 0.6958619 0.7075373 0.7444715 0.8201262 0.8969096 0.9156465 0.9699281 1.0417184 1.0893480 1.1567996 1.2020176 1.2057467 1.2827278 1.3125009 1.3789028 1.4186331 1.4356792 1.4754211 1.5259333 1.5777019 1.6104951 1.6348118 1.6660943 1.6773203 1.6951153 1.7610062 1.7819952 1.8102575 1.8271508 1.8740371 1.8854578 1.9206544 1.9677583 1.9776706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.31111 1188 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141893 -6.5141752 -6.5141630 -6.5141599 -6.5119827 -6.5119797 -6.5116643 -6.5116622 -6.5045700 -6.5045504 -6.5045229 -6.5044825 -5.7618701 -5.7618677 -3.3045333 -3.3045289 -3.2771527 -3.2771521 -3.2564402 -3.2564400 -1.5121735 -1.5120137 -1.5108191 -1.5102317 -1.5073546 -1.5066904 -1.5042808 -1.5041311 -1.5038944 -1.5037166 -1.5034995 -1.5031215 -1.5024328 -1.5018532 -1.5008821 -1.5006308 -1.4990003 -1.4984220 -1.4970260 -1.4964650 -0.2090482 -0.0783013 -0.0180790 0.0116524 0.2903118 0.3028945 0.3168061 0.3456333 0.4062820 0.4236366 0.4522673 0.4614905 0.4778183 0.4964494 0.5006841 0.5115835 0.5335210 0.5506962 0.6416704 0.6624786 0.6895471 0.7011360 0.7454355 0.8139869 0.8797378 0.9143297 0.9561481 1.0372974 1.0751148 1.1504714 1.1891266 1.2155953 1.2833360 1.3057655 1.3596363 1.4264630 1.4409392 1.4586010 1.5251401 1.5623137 1.5903571 1.6295659 1.6627655 1.6857092 1.7198323 1.7416178 1.7701906 1.8155953 1.8488624 1.8785829 1.9028824 1.9411994 1.9667201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.33333 1189 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141967 -6.5141819 -6.5141695 -6.5141680 -6.5119823 -6.5119803 -6.5116631 -6.5116611 -6.5045704 -6.5045470 -6.5045198 -6.5044833 -5.7618655 -5.7618635 -3.3046087 -3.3046051 -3.2771454 -3.2771449 -3.2564338 -3.2564332 -1.5119419 -1.5117941 -1.5108637 -1.5104253 -1.5074838 -1.5068546 -1.5042844 -1.5041751 -1.5037662 -1.5036272 -1.5032842 -1.5030213 -1.5023904 -1.5018326 -1.5006187 -1.5003701 -1.4989377 -1.4983991 -1.4969783 -1.4964981 -0.1947047 -0.0692013 -0.0067495 0.0202973 0.2767333 0.3052741 0.3260233 0.3406192 0.3913824 0.4226718 0.4493729 0.4545921 0.4701666 0.4928535 0.4988907 0.5093095 0.5294691 0.5504063 0.6433869 0.6576987 0.6879475 0.6975121 0.7455584 0.8061650 0.8625359 0.9092709 0.9449806 1.0366075 1.0642295 1.1409290 1.1817670 1.2281439 1.2769240 1.3012767 1.3455503 1.4299919 1.4423856 1.4523619 1.5173861 1.5562547 1.5681207 1.6144415 1.6615782 1.6860906 1.7152911 1.7407608 1.7813505 1.8084260 1.8451111 1.8999729 1.9265266 1.9571528 1.9819609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.35556 1190 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142057 -6.5141892 -6.5141786 -6.5141753 -6.5119847 -6.5119807 -6.5116623 -6.5116613 -6.5045693 -6.5045454 -6.5045171 -6.5044853 -5.7618614 -5.7618596 -3.3046787 -3.3046758 -3.2771393 -3.2771387 -3.2564278 -3.2564274 -1.5118301 -1.5116393 -1.5108857 -1.5105562 -1.5076085 -1.5070033 -1.5044075 -1.5042993 -1.5039527 -1.5036858 -1.5027942 -1.5026925 -1.5023565 -1.5018340 -1.5003659 -1.5001089 -1.4988894 -1.4984061 -1.4969397 -1.4965430 -0.1796498 -0.0609893 0.0046735 0.0283800 0.2593416 0.3106606 0.3239640 0.3457228 0.3779164 0.4157907 0.4455082 0.4525209 0.4637866 0.4891124 0.4971415 0.5078757 0.5262953 0.5499702 0.6452006 0.6546169 0.6897399 0.6960546 0.7441449 0.7966185 0.8477039 0.9005219 0.9358778 1.0387640 1.0567686 1.1284471 1.1826341 1.2417429 1.2598274 1.3017106 1.3351557 1.4258656 1.4409356 1.4582595 1.5069915 1.5469812 1.5563217 1.5982665 1.6557301 1.6891276 1.6965867 1.7274217 1.7939289 1.8170447 1.8452813 1.9054239 1.9479134 1.9723418 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.37778 1191 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142097 -6.5141993 -6.5141897 -6.5141877 -6.5119851 -6.5119821 -6.5116630 -6.5116602 -6.5045691 -6.5045433 -6.5045173 -6.5044865 -5.7618577 -5.7618563 -3.3047418 -3.3047398 -3.2771335 -3.2771328 -3.2564225 -3.2564221 -1.5118388 -1.5115433 -1.5108737 -1.5106161 -1.5077106 -1.5072133 -1.5045710 -1.5044056 -1.5041359 -1.5038802 -1.5024103 -1.5023465 -1.5021832 -1.5018143 -1.5001210 -1.4998695 -1.4988240 -1.4984044 -1.4969612 -1.4965686 -0.1639943 -0.0543922 0.0158941 0.0356449 0.2444867 0.3105724 0.3162375 0.3555515 0.3685481 0.4050114 0.4432032 0.4500547 0.4616761 0.4855871 0.4948376 0.5063516 0.5247528 0.5493645 0.6469924 0.6529971 0.6924590 0.6974766 0.7409176 0.7857193 0.8359402 0.8902927 0.9280373 1.0418554 1.0517778 1.1185395 1.1884575 1.2380770 1.2566099 1.2984205 1.3296783 1.4208211 1.4377335 1.4655897 1.4985567 1.5343427 1.5502006 1.5879077 1.6448282 1.6761209 1.6939690 1.7174468 1.7785480 1.8248030 1.8706313 1.9032041 1.9604938 1.9957617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.40000 1192 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142041 -6.5141981 -6.5141932 -6.5119858 -6.5119816 -6.5116631 -6.5116608 -6.5045687 -6.5045425 -6.5045164 -6.5044873 -5.7618546 -5.7618533 -3.3047971 -3.3047944 -3.2771288 -3.2771278 -3.2564181 -3.2564176 -1.5118914 -1.5115519 -1.5108004 -1.5105470 -1.5077918 -1.5073808 -1.5046841 -1.5045238 -1.5042779 -1.5040208 -1.5023241 -1.5020401 -1.5018979 -1.5017019 -1.4998712 -1.4996671 -1.4987652 -1.4984313 -1.4969288 -1.4966099 -0.1478897 -0.0503119 0.0265109 0.0419811 0.2334954 0.2984455 0.3141301 0.3546269 0.3722800 0.3961835 0.4376467 0.4508183 0.4622639 0.4820948 0.4923854 0.5037188 0.5253506 0.5485498 0.6486229 0.6524675 0.6932451 0.7032161 0.7361039 0.7746586 0.8264537 0.8800388 0.9222845 1.0367350 1.0546905 1.1158481 1.1951289 1.2175028 1.2699118 1.2890648 1.3300421 1.4134096 1.4366261 1.4665922 1.4953639 1.5299894 1.5389634 1.5835046 1.6337714 1.6591741 1.6852040 1.7215267 1.7614089 1.8253659 1.8810494 1.9136104 1.9766892 1.9935939 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.42222 1193 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142144 -6.5142047 -6.5141993 -6.5119845 -6.5119825 -6.5116626 -6.5116604 -6.5045683 -6.5045431 -6.5045113 -6.5044881 -5.7618520 -5.7618509 -3.3048426 -3.3048399 -3.2771241 -3.2771236 -3.2564141 -3.2564139 -1.5119499 -1.5116367 -1.5107061 -1.5104478 -1.5078629 -1.5075674 -1.5047804 -1.5046159 -1.5043767 -1.5041551 -1.5022567 -1.5019239 -1.5015871 -1.5014718 -1.4996899 -1.4995281 -1.4986999 -1.4984244 -1.4968980 -1.4966155 -0.1315408 -0.0496631 0.0359940 0.0474743 0.2267944 0.2847790 0.3099056 0.3460911 0.3810523 0.3944882 0.4314693 0.4530909 0.4630480 0.4785408 0.4901067 0.5002879 0.5276088 0.5474911 0.6499159 0.6527192 0.6932793 0.7108822 0.7303958 0.7648628 0.8182658 0.8698638 0.9204247 1.0237724 1.0643037 1.1207665 1.1876312 1.2112169 1.2683154 1.2931883 1.3297961 1.4062396 1.4332245 1.4638101 1.4974309 1.5224520 1.5382273 1.5787094 1.6231369 1.6484767 1.6700937 1.7332946 1.7439015 1.8248715 1.8749623 1.9336243 1.9640827 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.13636 0.44444 1194 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142259 -6.5142179 -6.5142072 -6.5142026 -6.5119842 -6.5119814 -6.5116611 -6.5116595 -6.5045672 -6.5045423 -6.5045093 -6.5044888 -5.7618499 -5.7618490 -3.3048772 -3.3048744 -3.2771207 -3.2771203 -3.2564114 -3.2564111 -1.5119851 -1.5117079 -1.5106182 -1.5103646 -1.5078388 -1.5076556 -1.5048284 -1.5046863 -1.5044429 -1.5042420 -1.5022288 -1.5019027 -1.5013322 -1.5012460 -1.4995277 -1.4994032 -1.4986601 -1.4984419 -1.4968489 -1.4966320 -0.1152303 -0.0530326 0.0436998 0.0522495 0.2240334 0.2722432 0.3048394 0.3357661 0.3867750 0.4002970 0.4264671 0.4555863 0.4624883 0.4753730 0.4881817 0.4969636 0.5306522 0.5461662 0.6507882 0.6534222 0.6930014 0.7184702 0.7254023 0.7569639 0.8113894 0.8599556 0.9230739 1.0086901 1.0768333 1.1305725 1.1676462 1.2134690 1.2609235 1.3087717 1.3241290 1.4022854 1.4234466 1.4687618 1.4893360 1.5255812 1.5391490 1.5758820 1.6084930 1.6468756 1.6563223 1.7262948 1.7477004 1.8197388 1.8729778 1.9439532 1.9535592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.46667 1195 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142262 -6.5142240 -6.5142105 -6.5142048 -6.5119824 -6.5119808 -6.5116592 -6.5116590 -6.5045651 -6.5045405 -6.5045081 -6.5044873 -5.7618483 -5.7618479 -3.3048998 -3.3048986 -3.2771183 -3.2771178 -3.2564093 -3.2564089 -1.5120188 -1.5117588 -1.5105609 -1.5103056 -1.5078716 -1.5077098 -1.5048428 -1.5047367 -1.5045091 -1.5043289 -1.5022026 -1.5018963 -1.5011618 -1.5010855 -1.4994120 -1.4993392 -1.4986025 -1.4984048 -1.4967944 -1.4966514 -0.0993484 -0.0603929 0.0490442 0.0561052 0.2240677 0.2623238 0.3009485 0.3263592 0.3914708 0.4059682 0.4243723 0.4577746 0.4597282 0.4734859 0.4867601 0.4944536 0.5337368 0.5446225 0.6513159 0.6541704 0.6925755 0.7184459 0.7290463 0.7504099 0.8065474 0.8515658 0.9287697 0.9946287 1.0915725 1.1404158 1.1492508 1.2076320 1.2636989 1.3128321 1.3257498 1.3932536 1.4221268 1.4674774 1.4866803 1.5270557 1.5416872 1.5810262 1.5918825 1.6352109 1.6601689 1.7100424 1.7628999 1.8087128 1.8779068 1.9287064 1.9679697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.13636 0.48889 1196 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142243 -6.5142094 -6.5142070 -6.5119814 -6.5119772 -6.5116587 -6.5116571 -6.5045639 -6.5045399 -6.5045086 -6.5044841 -5.7618475 -5.7618473 -3.3049113 -3.3049102 -3.2771171 -3.2771165 -3.2564080 -3.2564077 -1.5119628 -1.5117957 -1.5105137 -1.5102609 -1.5078465 -1.5077127 -1.5048514 -1.5047413 -1.5045559 -1.5043443 -1.5021893 -1.5018952 -1.5010750 -1.5010033 -1.4993253 -1.4993031 -1.4985565 -1.4984209 -1.4967196 -1.4966531 -0.0844358 -0.0711300 0.0517452 0.0583548 0.2250433 0.2565809 0.2991110 0.3205998 0.3950832 0.4069392 0.4258435 0.4565339 0.4591387 0.4727909 0.4859941 0.4931335 0.5359994 0.5432554 0.6515741 0.6546280 0.6922596 0.7160714 0.7363790 0.7442368 0.8041917 0.8465994 0.9340501 0.9852223 1.1080314 1.1264870 1.1535888 1.1990193 1.2719122 1.3020404 1.3390597 1.3809672 1.4296386 1.4554571 1.4987023 1.5147891 1.5547548 1.5751975 1.5904238 1.6229017 1.6693301 1.6971450 1.7785930 1.7943964 1.8852697 1.9163134 1.9824072 1.9954900 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= 0.16667 0.18182 0.00000 1197 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140989 -6.5140544 -6.5140488 -6.5119944 -6.5119855 -6.5116793 -6.5116689 -6.5045853 -6.5045777 -6.5045582 -6.5044734 -5.7619182 -5.7619139 -3.3037009 -3.3036924 -3.2772315 -3.2772304 -3.2565119 -3.2565096 -1.5163794 -1.5159225 -1.5102675 -1.5100764 -1.5089024 -1.5078900 -1.5055982 -1.5048593 -1.5036437 -1.5031703 -1.5028582 -1.5020998 -1.5020379 -1.5018336 -1.5012831 -1.5010646 -1.4994942 -1.4987318 -1.4973270 -1.4964189 -0.3067791 -0.1707425 -0.1040673 -0.0612065 0.2150831 0.2252075 0.3174102 0.3816566 0.4559108 0.4948423 0.4948852 0.5012201 0.5084122 0.5163975 0.5266308 0.5395774 0.5521917 0.5607644 0.7238698 0.7757101 0.7846863 0.8301775 0.9208426 0.9306391 1.0110736 1.0342391 1.0929069 1.1332998 1.1365077 1.1957722 1.2356981 1.2957503 1.3430868 1.3807054 1.3881146 1.3985331 1.4162574 1.4621761 1.4655574 1.5326009 1.5333633 1.5514216 1.5812716 1.6294994 1.6317299 1.6598481 1.7283768 1.7545146 1.7569432 1.8296873 1.8456652 1.8588508 1.9352174 1.9430019 1.9956331 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= 0.16667 0.18182 0.02222 1198 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140941 -6.5140546 -6.5140507 -6.5119935 -6.5119860 -6.5116768 -6.5116692 -6.5045842 -6.5045768 -6.5045575 -6.5044738 -5.7619178 -5.7619136 -3.3037063 -3.3036983 -3.2772309 -3.2772299 -3.2565114 -3.2565086 -1.5163540 -1.5158171 -1.5102237 -1.5100776 -1.5089386 -1.5079071 -1.5055830 -1.5048619 -1.5036139 -1.5031054 -1.5028640 -1.5021056 -1.5020197 -1.5018493 -1.5013022 -1.5010813 -1.4994700 -1.4987248 -1.4973239 -1.4964513 -0.3062503 -0.1702676 -0.1035984 -0.0607673 0.2155448 0.2257419 0.3177622 0.3818808 0.4558578 0.4931896 0.4955165 0.5019261 0.5083852 0.5161728 0.5267821 0.5393191 0.5520866 0.5609171 0.7236991 0.7712329 0.7850138 0.8304235 0.9158474 0.9306342 1.0034509 1.0277222 1.0943937 1.1353495 1.1420455 1.1968058 1.2414686 1.2995505 1.3447149 1.3709979 1.3823687 1.3902031 1.4204432 1.4647606 1.4767842 1.5213525 1.5317219 1.5557147 1.5850028 1.6275007 1.6408270 1.6720824 1.7230244 1.7361495 1.7685344 1.8299595 1.8481348 1.8653359 1.9159143 1.9562363 1.9966572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.04444 1199 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5140959 -6.5140596 -6.5140554 -6.5119945 -6.5119887 -6.5116761 -6.5116697 -6.5045840 -6.5045770 -6.5045585 -6.5044755 -5.7619168 -5.7619126 -3.3037239 -3.3037167 -3.2772296 -3.2772285 -3.2565100 -3.2565074 -1.5162758 -1.5157165 -1.5101166 -1.5099892 -1.5090108 -1.5079808 -1.5056225 -1.5049058 -1.5035914 -1.5030787 -1.5028777 -1.5021150 -1.5020570 -1.5019485 -1.5013543 -1.5011456 -1.4994700 -1.4987166 -1.4973317 -1.4964865 -0.3046647 -0.1688456 -0.1021930 -0.0594529 0.2169266 0.2273422 0.3188070 0.3825471 0.4557001 0.4904443 0.4961645 0.5026854 0.5086083 0.5155402 0.5271942 0.5384263 0.5517430 0.5613767 0.7228963 0.7595251 0.7856574 0.8309350 0.9017312 0.9310732 0.9835822 1.0104960 1.0971947 1.1386320 1.1591223 1.1992175 1.2571881 1.3073453 1.3424079 1.3522204 1.3597031 1.3920253 1.4341323 1.4610196 1.4851272 1.5108991 1.5252336 1.5745321 1.5921880 1.6293499 1.6565362 1.6912269 1.7087116 1.7281571 1.7700531 1.8297757 1.8534007 1.8784884 1.8963314 1.9623623 1.9948117 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)) : 0.160 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= 0.16667 0.18182 0.06667 1200 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141156 -6.5140964 -6.5140614 -6.5140587 -6.5119931 -6.5119860 -6.5116751 -6.5116683 -6.5045831 -6.5045763 -6.5045548 -6.5044757 -5.7619151 -5.7619110 -3.3037527 -3.3037456 -3.2772264 -3.2772256 -3.2565075 -3.2565050 -1.5160994 -1.5155310 -1.5098845 -1.5097367 -1.5090639 -1.5080377 -1.5056677 -1.5049684 -1.5035206 -1.5030086 -1.5028426 -1.5021084 -1.5020765 -1.5020279 -1.5014159 -1.5012078 -1.4994332 -1.4986824 -1.4973103 -1.4964887 -0.3020237 -0.1664808 -0.0998549 -0.0572683 0.2192210 0.2300034 0.3205142 0.3836418 0.4554482 0.4872153 0.4970937 0.5021262 0.5093515 0.5147653 0.5277742 0.5365544 0.5511832 0.5621405 0.7197391 0.7449993 0.7864579 0.8308034 0.8819944 0.9316448 0.9567889 0.9866444 1.0993247 1.1417593 1.1837520 1.2030215 1.2760665 1.3056783 1.3235391 1.3267027 1.3725014 1.3929932 1.4435102 1.4577843 1.4805384 1.4897354 1.5466739 1.5927342 1.6073449 1.6354326 1.6600130 1.6783085 1.7259665 1.7363539 1.7727285 1.8255179 1.8470983 1.8838763 1.9003649 1.9613837 1.9892167 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= 0.16667 0.18182 0.08889 1201 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5141027 -6.5140676 -6.5140646 -6.5119917 -6.5119840 -6.5116744 -6.5116691 -6.5045815 -6.5045745 -6.5045535 -6.5044770 -5.7619128 -5.7619089 -3.3037925 -3.3037857 -3.2772227 -3.2772221 -3.2565041 -3.2565016 -1.5158801 -1.5153338 -1.5096119 -1.5094929 -1.5091487 -1.5081398 -1.5057725 -1.5050507 -1.5034497 -1.5029258 -1.5028364 -1.5021785 -1.5021279 -1.5020649 -1.5014790 -1.5012811 -1.4994277 -1.4986426 -1.4972861 -1.4964803 -0.2983303 -0.1631818 -0.0965909 -0.0542252 0.2224130 0.2337144 0.3228260 0.3851371 0.4551039 0.4837217 0.4982390 0.5002679 0.5096209 0.5143722 0.5283055 0.5332541 0.5505282 0.5631112 0.7091674 0.7356226 0.7872149 0.8267898 0.8627637 0.9238733 0.9340091 0.9603034 1.0999199 1.1440214 1.1997758 1.2194796 1.2709308 1.2886184 1.3123606 1.3261935 1.3882979 1.3971793 1.4274496 1.4663470 1.4742391 1.4973047 1.5577534 1.6056991 1.6242026 1.6375864 1.6545749 1.6767766 1.7374994 1.7574872 1.7847849 1.8167175 1.8436638 1.8787619 1.9102823 1.9676532 1.9747365 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.11111 1202 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141109 -6.5140745 -6.5140709 -6.5119914 -6.5119876 -6.5116745 -6.5116683 -6.5045802 -6.5045738 -6.5045532 -6.5044777 -5.7619099 -5.7619061 -3.3038420 -3.3038354 -3.2772181 -3.2772175 -3.2564999 -3.2564979 -1.5155996 -1.5150718 -1.5093981 -1.5092269 -1.5090892 -1.5082876 -1.5058853 -1.5051716 -1.5033693 -1.5028679 -1.5028248 -1.5022794 -1.5021971 -1.5020564 -1.5015954 -1.5014068 -1.4994041 -1.4986270 -1.4973156 -1.4964674 -0.2935886 -0.1589616 -0.0924105 -0.0503403 0.2264812 0.2384600 0.3256548 0.3870003 0.4546714 0.4800158 0.4972665 0.4994161 0.5085803 0.5142676 0.5270340 0.5300210 0.5499570 0.5641033 0.6921438 0.7330551 0.7869346 0.8129062 0.8526052 0.8934842 0.9221698 0.9435092 1.0982600 1.1447653 1.2024619 1.2317401 1.2524858 1.2770391 1.3125068 1.3289942 1.3913986 1.4093520 1.4154995 1.4719080 1.4805220 1.5188440 1.5593122 1.6078153 1.6236764 1.6273340 1.6794028 1.6940397 1.7383195 1.7678195 1.7949339 1.8244884 1.8502882 1.8758542 1.9113653 1.9461895 1.9811654 1.9939375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.13333 1203 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141169 -6.5140812 -6.5140795 -6.5119916 -6.5119864 -6.5116715 -6.5116665 -6.5045780 -6.5045711 -6.5045501 -6.5044790 -5.7619066 -5.7619028 -3.3039005 -3.3038942 -3.2772125 -3.2772118 -3.2564949 -3.2564928 -1.5152620 -1.5147608 -1.5095337 -1.5088254 -1.5086747 -1.5084456 -1.5059878 -1.5052640 -1.5032574 -1.5028556 -1.5027508 -1.5024050 -1.5022545 -1.5020340 -1.5017143 -1.5014950 -1.4993699 -1.4985650 -1.4972841 -1.4964964 -0.2878048 -0.1538378 -0.0873272 -0.0456361 0.2313967 0.2442213 0.3288685 0.3891921 0.4541442 0.4760529 0.4924270 0.5001402 0.5065618 0.5121193 0.5229334 0.5298819 0.5495531 0.5648525 0.6752918 0.7326663 0.7789396 0.7985722 0.8471059 0.8639290 0.8975099 0.9425511 1.0932119 1.1425812 1.2017518 1.2084041 1.2387230 1.2864598 1.3191192 1.3249839 1.3825967 1.4142591 1.4265544 1.4822101 1.4992627 1.5244043 1.5724630 1.5909332 1.6215626 1.6334615 1.7016571 1.7186310 1.7324890 1.7717887 1.7997942 1.8333031 1.8748474 1.8797682 1.9055564 1.9330570 1.9622961 1.9939430 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 96 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= 0.16667 0.18182 0.15556 1204 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141242 -6.5140902 -6.5140886 -6.5119905 -6.5119857 -6.5116715 -6.5116670 -6.5045767 -6.5045684 -6.5045474 -6.5044793 -5.7619027 -5.7618991 -3.3039666 -3.3039615 -3.2772063 -3.2772057 -3.2564891 -3.2564871 -1.5148459 -1.5144581 -1.5097011 -1.5087112 -1.5082586 -1.5081940 -1.5061183 -1.5054495 -1.5031812 -1.5028249 -1.5026970 -1.5025215 -1.5023014 -1.5020530 -1.5018105 -1.5015862 -1.4993153 -1.4985608 -1.4972721 -1.4965019 -0.2809866 -0.1478355 -0.0813596 -0.0401447 0.2371204 0.2509702 0.3322774 0.3916685 0.4534720 0.4716929 0.4831463 0.4990299 0.5036399 0.5085892 0.5216685 0.5296288 0.5493026 0.5650672 0.6615391 0.7321346 0.7585690 0.7955794 0.8261656 0.8455600 0.8797216 0.9439792 1.0833630 1.1347402 1.1851354 1.1972361 1.2289485 1.2711198 1.3129539 1.3530279 1.3770885 1.4157078 1.4406650 1.4847257 1.5194476 1.5252117 1.5817648 1.5961872 1.6209060 1.6435657 1.7035668 1.7222708 1.7604276 1.7644085 1.8141973 1.8397522 1.8703319 1.8915864 1.9102802 1.9399585 1.9564488 1.9814500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.17778 1205 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141350 -6.5141032 -6.5140962 -6.5119908 -6.5119855 -6.5116713 -6.5116676 -6.5045771 -6.5045674 -6.5045451 -6.5044809 -5.7618985 -5.7618951 -3.3040399 -3.3040351 -3.2771994 -3.2771989 -3.2564828 -3.2564810 -1.5144555 -1.5141146 -1.5099014 -1.5089029 -1.5077499 -1.5076851 -1.5062990 -1.5056036 -1.5032237 -1.5028096 -1.5027637 -1.5025637 -1.5023068 -1.5021393 -1.5019144 -1.5016550 -1.4992994 -1.4985323 -1.4972568 -1.4964849 -0.2731447 -0.1409880 -0.0745315 -0.0339095 0.2435995 0.2586733 0.3355973 0.3943744 0.4524106 0.4656107 0.4684315 0.4955186 0.5011664 0.5074698 0.5215643 0.5285147 0.5491639 0.5644706 0.6516566 0.7258726 0.7426202 0.7929435 0.7981904 0.8261705 0.8766399 0.9452193 1.0680365 1.1193782 1.1672332 1.1914909 1.2248925 1.2526437 1.2968493 1.3627544 1.4056371 1.4162884 1.4432315 1.4756080 1.5138013 1.5511858 1.5951199 1.6087480 1.6277173 1.6501269 1.7123630 1.7175113 1.7490273 1.7925060 1.8304878 1.8478756 1.8599545 1.8769087 1.9287905 1.9507094 1.9720354 1.9806571 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.20000 1206 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141398 -6.5141132 -6.5141080 -6.5119904 -6.5119860 -6.5116717 -6.5116690 -6.5045764 -6.5045660 -6.5045429 -6.5044820 -5.7618940 -5.7618908 -3.3041178 -3.3041139 -3.2771924 -3.2771917 -3.2564763 -3.2564745 -1.5140264 -1.5137612 -1.5100790 -1.5091381 -1.5072117 -1.5070937 -1.5064735 -1.5057691 -1.5033315 -1.5029730 -1.5027153 -1.5026381 -1.5022748 -1.5021717 -1.5019369 -1.5016624 -1.4992647 -1.4985127 -1.4972274 -1.4964906 -0.2642922 -0.1333404 -0.0668754 -0.0269884 0.2507651 0.2672853 0.3384012 0.3971732 0.4444742 0.4523567 0.4619258 0.4918768 0.4988115 0.5070209 0.5211309 0.5262315 0.5491210 0.5628688 0.6453095 0.7091259 0.7393875 0.7700986 0.7840874 0.8124386 0.8800368 0.9452600 1.0483633 1.0994443 1.1517396 1.1865632 1.2214254 1.2392076 1.2820732 1.3577907 1.4138614 1.4373876 1.4524163 1.4583886 1.5094945 1.5684437 1.6072001 1.6177039 1.6447648 1.6657366 1.7001846 1.7265896 1.7505981 1.7974459 1.8337500 1.8523249 1.8627221 1.8841096 1.9291381 1.9553081 1.9881650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.18182 0.22222 1207 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141540 -6.5141436 -6.5141196 -6.5141192 -6.5119901 -6.5119841 -6.5116698 -6.5116666 -6.5045750 -6.5045603 -6.5045395 -6.5044840 -5.7618893 -5.7618862 -3.3041994 -3.3041959 -3.2771847 -3.2771840 -3.2564688 -3.2564677 -1.5135956 -1.5133825 -1.5102565 -1.5093610 -1.5067301 -1.5065352 -1.5063909 -1.5059062 -1.5034723 -1.5031563 -1.5027987 -1.5026252 -1.5023575 -1.5020510 -1.5018337 -1.5015452 -1.4992224 -1.4984881 -1.4971654 -1.4964920 -0.2544470 -0.1249539 -0.0584328 -0.0194596 0.2585189 0.2767492 0.3400075 0.3992839 0.4229836 0.4480848 0.4572252 0.4883412 0.4963869 0.5058477 0.5192216 0.5233022 0.5491283 0.5602573 0.6417395 0.6928709 0.7379195 0.7457336 0.7665629 0.8093875 0.8851729 0.9429868 1.0268517 1.0790878 1.1348571 1.1807467 1.2178631 1.2317008 1.2724232 1.3480176 1.4099153 1.4270377 1.4487857 1.4904781 1.5096396 1.5638415 1.6113760 1.6469556 1.6505338 1.6845317 1.6998513 1.7230102 1.7607622 1.7906721 1.8370407 1.8412236 1.8747279 1.9136296 1.9240894 1.9617657 1.9948780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.24444 1208 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141475 -6.5141331 -6.5141290 -6.5119872 -6.5119803 -6.5116677 -6.5116637 -6.5045744 -6.5045547 -6.5045355 -6.5044818 -5.7618844 -5.7618815 -3.3042836 -3.3042798 -3.2771761 -3.2771757 -3.2564615 -3.2564604 -1.5131790 -1.5129991 -1.5104130 -1.5096083 -1.5068687 -1.5061914 -1.5058580 -1.5057551 -1.5036270 -1.5033451 -1.5029591 -1.5025960 -1.5024829 -1.5019466 -1.5016058 -1.5013511 -1.4991519 -1.4984537 -1.4971243 -1.4964807 -0.2436317 -0.1159125 -0.0492591 -0.0114273 0.2667100 0.2869853 0.3391804 0.3927635 0.4100213 0.4400675 0.4549089 0.4843631 0.4939212 0.5033068 0.5148264 0.5208810 0.5490852 0.5568553 0.6401723 0.6801691 0.7244112 0.7320071 0.7541450 0.8095183 0.8903781 0.9370843 1.0061894 1.0606628 1.1158715 1.1733065 1.2160866 1.2267450 1.2687412 1.3350550 1.3934852 1.4203775 1.4516365 1.4951502 1.5196606 1.5772447 1.6047830 1.6499438 1.6615251 1.6996619 1.7052931 1.7327369 1.7666924 1.7803041 1.8292496 1.8601324 1.8861262 1.9073167 1.9444604 1.9705277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.18182 0.26667 1209 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141774 -6.5141556 -6.5141436 -6.5141423 -6.5119863 -6.5119792 -6.5116651 -6.5116629 -6.5045729 -6.5045507 -6.5045321 -6.5044824 -5.7618794 -5.7618768 -3.3043685 -3.3043646 -3.2771679 -3.2771675 -3.2564543 -3.2564533 -1.5128028 -1.5126446 -1.5105678 -1.5098379 -1.5070288 -1.5063221 -1.5052764 -1.5051955 -1.5037729 -1.5035112 -1.5031559 -1.5027385 -1.5024845 -1.5018986 -1.5013869 -1.5011290 -1.4990930 -1.4984261 -1.4970795 -1.4964811 -0.2318761 -0.1063333 -0.0394274 -0.0030317 0.2750634 0.2978827 0.3335775 0.3752105 0.4114287 0.4287650 0.4539544 0.4791272 0.4908889 0.4997600 0.5093510 0.5182856 0.5486673 0.5532091 0.6399877 0.6710296 0.7072086 0.7204092 0.7505212 0.8100584 0.8941895 0.9269855 0.9882714 1.0455139 1.0961498 1.1658438 1.2106195 1.2270612 1.2691346 1.3218726 1.3694347 1.4240463 1.4570526 1.4777460 1.5255266 1.5886085 1.6157625 1.6404704 1.6651482 1.6934839 1.7149701 1.7499919 1.7608277 1.8039690 1.8178686 1.8735211 1.8973893 1.9149671 1.9433624 1.9870898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.18182 0.28889 1210 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141837 -6.5141635 -6.5141516 -6.5141484 -6.5119845 -6.5119784 -6.5116650 -6.5116621 -6.5045721 -6.5045473 -6.5045287 -6.5044833 -5.7618746 -5.7618722 -3.3044521 -3.3044477 -3.2771601 -3.2771597 -3.2564472 -3.2564465 -1.5124631 -1.5122942 -1.5106997 -1.5100425 -1.5071728 -1.5065100 -1.5046830 -1.5045594 -1.5039115 -1.5036656 -1.5033610 -1.5029285 -1.5024308 -1.5018553 -1.5011325 -1.5008733 -1.4990471 -1.4984185 -1.4970367 -1.4964692 -0.2192179 -0.0963792 -0.0290346 0.0055442 0.2828664 0.3092510 0.3210951 0.3616372 0.4123327 0.4180268 0.4534837 0.4718386 0.4859991 0.4970800 0.5038983 0.5151308 0.5466500 0.5507629 0.6407289 0.6646409 0.6947108 0.7098283 0.7495141 0.8101659 0.8935639 0.9155050 0.9731972 1.0345049 1.0774388 1.1602707 1.1991631 1.2327315 1.2706163 1.3100223 1.3480780 1.4300591 1.4560719 1.4632329 1.5280004 1.5750473 1.6181961 1.6500113 1.6702649 1.6994423 1.7001549 1.7384877 1.7922034 1.8063963 1.8342089 1.8784747 1.8966588 1.9295218 1.9671234 1.9819102 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.31111 1211 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141871 -6.5141756 -6.5141632 -6.5141588 -6.5119849 -6.5119814 -6.5116641 -6.5116624 -6.5045729 -6.5045466 -6.5045261 -6.5044845 -5.7618700 -5.7618677 -3.3045335 -3.3045287 -3.2771527 -3.2771522 -3.2564406 -3.2564401 -1.5121756 -1.5119899 -1.5108299 -1.5102842 -1.5073190 -1.5067126 -1.5042774 -1.5041021 -1.5039424 -1.5037107 -1.5035912 -1.5031263 -1.5023918 -1.5018689 -1.5008749 -1.5006282 -1.4989884 -1.4984317 -1.4970187 -1.4965151 -0.2057067 -0.0862847 -0.0182109 0.0140635 0.2864533 0.3071859 0.3207261 0.3519040 0.3997392 0.4198829 0.4530413 0.4627112 0.4792402 0.4957264 0.4989874 0.5117576 0.5428054 0.5499386 0.6420313 0.6599520 0.6877006 0.7022882 0.7482519 0.8091768 0.8840115 0.9086463 0.9599220 1.0278697 1.0614006 1.1572758 1.1844546 1.2404995 1.2677519 1.3016192 1.3329524 1.4330953 1.4385005 1.4690023 1.5257417 1.5664060 1.5991346 1.6438537 1.6712218 1.6982563 1.7181404 1.7350324 1.7852053 1.8221969 1.8556084 1.8758878 1.9118214 1.9468655 1.9681545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.18182 0.33333 1212 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141962 -6.5141867 -6.5141725 -6.5141671 -6.5119850 -6.5119832 -6.5116642 -6.5116627 -6.5045732 -6.5045450 -6.5045246 -6.5044861 -5.7618656 -5.7618636 -3.3046097 -3.3046058 -3.2771462 -3.2771456 -3.2564345 -3.2564340 -1.5119478 -1.5117807 -1.5108975 -1.5104727 -1.5074680 -1.5069069 -1.5043437 -1.5041473 -1.5038685 -1.5036311 -1.5033416 -1.5030653 -1.5023445 -1.5018691 -1.5006209 -1.5003871 -1.4989425 -1.4984331 -1.4970376 -1.4965245 -0.1914093 -0.0763874 -0.0071323 0.0222411 0.2752747 0.3061925 0.3301015 0.3439350 0.3864014 0.4215778 0.4503982 0.4554272 0.4718641 0.4936112 0.4959793 0.5087856 0.5386167 0.5494014 0.6436397 0.6564052 0.6860243 0.6975256 0.7458959 0.8060747 0.8703208 0.9035638 0.9480896 1.0249369 1.0497299 1.1538862 1.1714876 1.2449661 1.2586758 1.3007791 1.3236239 1.4176828 1.4407374 1.4737780 1.5201342 1.5628052 1.5809201 1.6257711 1.6612116 1.7033160 1.7084863 1.7607160 1.7864250 1.8172609 1.8584049 1.8952305 1.9303083 1.9604897 1.9860360 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.35556 1213 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142064 -6.5141903 -6.5141797 -6.5141759 -6.5119845 -6.5119819 -6.5116635 -6.5116592 -6.5045727 -6.5045411 -6.5045198 -6.5044859 -5.7618613 -5.7618597 -3.3046789 -3.3046763 -3.2771394 -3.2771381 -3.2564280 -3.2564277 -1.5118103 -1.5115981 -1.5109285 -1.5106020 -1.5075920 -1.5070364 -1.5044464 -1.5042870 -1.5040395 -1.5037183 -1.5027826 -1.5027040 -1.5022807 -1.5018328 -1.5003625 -1.5001239 -1.4988817 -1.4983845 -1.4969866 -1.4965042 -0.1764116 -0.0671785 0.0039630 0.0297705 0.2584279 0.3095545 0.3264588 0.3473097 0.3758009 0.4183519 0.4453479 0.4527950 0.4661166 0.4902077 0.4945108 0.5067568 0.5346701 0.5487972 0.6453999 0.6540275 0.6882756 0.6951091 0.7422899 0.7996339 0.8585619 0.8960931 0.9381671 1.0244211 1.0436967 1.1416905 1.1700673 1.2292694 1.2639654 1.3003014 1.3202233 1.4061536 1.4394768 1.4778296 1.5168770 1.5508843 1.5746408 1.6064114 1.6478105 1.6935944 1.7182796 1.7470186 1.8051224 1.8230548 1.8529120 1.9130093 1.9487428 1.9708811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.37778 1214 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142103 -6.5141997 -6.5141905 -6.5141897 -6.5119869 -6.5119829 -6.5116630 -6.5116590 -6.5045730 -6.5045399 -6.5045194 -6.5044876 -5.7618577 -5.7618563 -3.3047422 -3.3047402 -3.2771337 -3.2771322 -3.2564229 -3.2564225 -1.5118250 -1.5115111 -1.5109548 -1.5106202 -1.5076930 -1.5072219 -1.5046151 -1.5044099 -1.5042276 -1.5039147 -1.5023951 -1.5023466 -1.5021391 -1.5018357 -1.5001208 -1.4998679 -1.4988236 -1.4984053 -1.4969768 -1.4965542 -0.1608303 -0.0593548 0.0147534 0.0364021 0.2433367 0.3041779 0.3213225 0.3536338 0.3712525 0.4099109 0.4431927 0.4494572 0.4644509 0.4869667 0.4926295 0.5054696 0.5314441 0.5480303 0.6471412 0.6528166 0.6905837 0.6969615 0.7376627 0.7898955 0.8495128 0.8864840 0.9308084 1.0258695 1.0421714 1.1267174 1.1746175 1.2089009 1.2705666 1.2947708 1.3246857 1.3992907 1.4348666 1.4800130 1.5161829 1.5361140 1.5708066 1.5923225 1.6357128 1.6833692 1.7234298 1.7373863 1.7899411 1.8315570 1.8753622 1.9160957 1.9641378 1.9834952 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.40000 1215 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142033 -6.5141985 -6.5141913 -6.5119860 -6.5119825 -6.5116616 -6.5116588 -6.5045689 -6.5045373 -6.5045178 -6.5044868 -5.7618545 -5.7618534 -3.3047964 -3.3047946 -3.2771284 -3.2771277 -3.2564183 -3.2564171 -1.5118857 -1.5115228 -1.5108602 -1.5105412 -1.5077734 -1.5073521 -1.5047183 -1.5045028 -1.5043297 -1.5040212 -1.5022832 -1.5019999 -1.5018739 -1.5016437 -1.4998625 -1.4996699 -1.4987487 -1.4984028 -1.4969436 -1.4966122 -0.1448238 -0.0538359 0.0248182 0.0420761 0.2316743 0.2904271 0.3196109 0.3525483 0.3757385 0.4019434 0.4389171 0.4492606 0.4654630 0.4838002 0.4904897 0.5039922 0.5295645 0.5470653 0.6487270 0.6525694 0.6902192 0.7043639 0.7324393 0.7788384 0.8407225 0.8764691 0.9270212 1.0301412 1.0407660 1.1159670 1.1723733 1.1977345 1.2639069 1.2985759 1.3303561 1.3949332 1.4330593 1.4742129 1.5151326 1.5286356 1.5593840 1.5874758 1.6293597 1.6726483 1.7098464 1.7475588 1.7731605 1.8298658 1.8912860 1.9249239 1.9662393 1.9938626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.42222 1216 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142235 -6.5142135 -6.5142052 -6.5141994 -6.5119847 -6.5119823 -6.5116626 -6.5116606 -6.5045690 -6.5045384 -6.5045161 -6.5044874 -5.7618520 -5.7618510 -3.3048422 -3.3048402 -3.2771241 -3.2771236 -3.2564143 -3.2564135 -1.5119435 -1.5116049 -1.5107768 -1.5104550 -1.5078425 -1.5075678 -1.5048156 -1.5046284 -1.5044264 -1.5041694 -1.5022269 -1.5018823 -1.5015795 -1.5014459 -1.4996726 -1.4995296 -1.4987415 -1.4984321 -1.4968890 -1.4966291 -0.1286088 -0.0516482 0.0336504 0.0469696 0.2238952 0.2760076 0.3158422 0.3472166 0.3815788 0.4001025 0.4338011 0.4511958 0.4671031 0.4804965 0.4884481 0.5016487 0.5294138 0.5458836 0.6499924 0.6530075 0.6894211 0.7139111 0.7271007 0.7687408 0.8302702 0.8671387 0.9277396 1.0348214 1.0378718 1.1130451 1.1552160 1.2028548 1.2492981 1.3094367 1.3319341 1.3944699 1.4371050 1.4594655 1.5066790 1.5324691 1.5460078 1.5882554 1.6268822 1.6643477 1.6933026 1.7556123 1.7614307 1.8304365 1.8859378 1.9421980 1.9530026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.18182 0.44444 1217 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142227 -6.5142194 -6.5142065 -6.5142018 -6.5119816 -6.5119782 -6.5116606 -6.5116589 -6.5045661 -6.5045365 -6.5045142 -6.5044836 -5.7618498 -5.7618490 -3.3048760 -3.3048745 -3.2771202 -3.2771201 -3.2564108 -3.2564102 -1.5119481 -1.5116599 -1.5106765 -1.5103520 -1.5078360 -1.5076282 -1.5048263 -1.5046561 -1.5045042 -1.5042341 -1.5021840 -1.5018287 -1.5013212 -1.5012289 -1.4994973 -1.4994127 -1.4986682 -1.4984423 -1.4967934 -1.4966072 -0.1124854 -0.0535733 0.0407637 0.0512460 0.2196578 0.2634226 0.3112723 0.3392924 0.3859851 0.4035635 0.4304982 0.4534135 0.4682325 0.4771226 0.4867385 0.4987502 0.5306889 0.5445001 0.6508929 0.6538124 0.6886112 0.7208662 0.7255855 0.7609450 0.8186478 0.8589625 0.9325182 1.0246432 1.0482765 1.1166773 1.1362602 1.2075126 1.2386742 1.3148476 1.3334448 1.4008806 1.4417053 1.4451626 1.4920778 1.5293992 1.5452233 1.5944425 1.6204738 1.6644032 1.6765993 1.7381152 1.7761614 1.8316819 1.8775856 1.9331872 1.9630011 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.215 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.46667 1218 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142230 -6.5142066 -6.5142035 -6.5119814 -6.5119780 -6.5116590 -6.5116580 -6.5045654 -6.5045361 -6.5045122 -6.5044839 -5.7618483 -5.7618478 -3.3048992 -3.3048981 -3.2771182 -3.2771177 -3.2564088 -3.2564079 -1.5119442 -1.5117300 -1.5106159 -1.5102983 -1.5078467 -1.5076768 -1.5048749 -1.5046766 -1.5045344 -1.5043015 -1.5021651 -1.5018157 -1.5011590 -1.5010730 -1.4993820 -1.4993335 -1.4986194 -1.4984578 -1.4967515 -1.4966307 -0.0968742 -0.0597543 0.0458135 0.0546286 0.2179772 0.2540556 0.3078962 0.3311403 0.3905360 0.4057083 0.4305841 0.4553315 0.4677711 0.4746243 0.4854880 0.4961794 0.5326001 0.5430107 0.6514717 0.6545947 0.6879212 0.7172027 0.7354962 0.7554627 0.8077998 0.8526975 0.9393349 1.0132869 1.0613296 1.1110902 1.1310495 1.2008865 1.2412969 1.3070673 1.3439244 1.4119412 1.4256650 1.4519306 1.4797266 1.5135538 1.5588526 1.5999991 1.6126428 1.6603094 1.6726295 1.7214254 1.7909749 1.8291234 1.8733031 1.9190373 1.9770653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.18182 0.48889 1219 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142247 -6.5142085 -6.5142037 -6.5119821 -6.5119787 -6.5116600 -6.5116586 -6.5045655 -6.5045371 -6.5045134 -6.5044858 -5.7618475 -5.7618473 -3.3049113 -3.3049100 -3.2771175 -3.2771168 -3.2564079 -3.2564078 -1.5119713 -1.5117575 -1.5105765 -1.5102926 -1.5078220 -1.5077077 -1.5048999 -1.5047247 -1.5045480 -1.5043546 -1.5021695 -1.5018167 -1.5010732 -1.5009972 -1.4993311 -1.4993014 -1.4986225 -1.4984751 -1.4967335 -1.4966896 -0.0823679 -0.0696225 0.0484958 0.0565146 0.2176038 0.2490028 0.3064575 0.3258376 0.3943351 0.4048676 0.4325941 0.4564996 0.4660569 0.4738321 0.4848217 0.4946992 0.5341432 0.5418243 0.6517613 0.6550616 0.6875271 0.7148057 0.7441806 0.7510381 0.8006991 0.8492660 0.9447620 1.0053966 1.0762709 1.0940848 1.1375135 1.1919475 1.2482500 1.2985477 1.3534356 1.4113932 1.4282016 1.4463652 1.4818329 1.4985190 1.5738377 1.5892212 1.6189415 1.6472495 1.6829715 1.7075133 1.8047967 1.8208000 1.8741799 1.9093459 1.9885991 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= 0.16667 0.22727 0.00000 1220 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140895 -6.5140533 -6.5140478 -6.5119961 -6.5119874 -6.5116753 -6.5116716 -6.5045839 -6.5045764 -6.5045593 -6.5044796 -5.7619179 -5.7619141 -3.3036995 -3.3036925 -3.2772318 -3.2772308 -3.2565122 -3.2565090 -1.5163598 -1.5158728 -1.5102799 -1.5101291 -1.5088427 -1.5079448 -1.5055530 -1.5048172 -1.5036315 -1.5031367 -1.5028647 -1.5022019 -1.5019257 -1.5017639 -1.5013222 -1.5011032 -1.4994190 -1.4987414 -1.4973389 -1.4965214 -0.3022524 -0.1830386 -0.1019386 -0.0585176 0.2137198 0.2327936 0.3301117 0.3742407 0.4521663 0.4948333 0.5002082 0.5025140 0.5069567 0.5162133 0.5266484 0.5391939 0.5509429 0.5595479 0.7326069 0.7638025 0.7817598 0.8152363 0.9161356 0.9186675 1.0123119 1.0361449 1.0879616 1.1363782 1.1657429 1.1770607 1.2316050 1.2949390 1.3581270 1.3906388 1.3976215 1.4048219 1.4258598 1.4590500 1.4759952 1.5395362 1.5407536 1.5546152 1.6021584 1.6229588 1.6307717 1.6673288 1.7155279 1.7538266 1.7629348 1.8272481 1.8281881 1.8461872 1.9045972 1.9176617 1.9720086 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= 0.16667 0.22727 0.02222 1221 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5140952 -6.5140552 -6.5140508 -6.5119970 -6.5119878 -6.5116781 -6.5116715 -6.5045862 -6.5045766 -6.5045609 -6.5044808 -5.7619176 -5.7619138 -3.3037060 -3.3036988 -3.2772314 -3.2772305 -3.2565119 -3.2565090 -1.5163421 -1.5158742 -1.5102337 -1.5101296 -1.5088888 -1.5079771 -1.5055395 -1.5048927 -1.5036385 -1.5031576 -1.5028681 -1.5022014 -1.5019932 -1.5017944 -1.5013501 -1.5011400 -1.4994339 -1.4987487 -1.4973456 -1.4965200 -0.3017246 -0.1825548 -0.1014727 -0.0580839 0.2141830 0.2333222 0.3304818 0.3744400 0.4521038 0.4946392 0.4986109 0.5032851 0.5074932 0.5159899 0.5268633 0.5389766 0.5508850 0.5596787 0.7324137 0.7637113 0.7776660 0.8154931 0.9079812 0.9218436 1.0047300 1.0296950 1.0895663 1.1423213 1.1677399 1.1781699 1.2365737 1.2990419 1.3580036 1.3824752 1.3837440 1.4049690 1.4288092 1.4724015 1.4775785 1.5287445 1.5378942 1.5582727 1.6068537 1.6187034 1.6459065 1.6731201 1.7138059 1.7445810 1.7596057 1.8234025 1.8425656 1.8499677 1.8856748 1.9302811 1.9781737 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.04444 1222 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141105 -6.5140953 -6.5140575 -6.5140536 -6.5119961 -6.5119870 -6.5116763 -6.5116702 -6.5045850 -6.5045758 -6.5045584 -6.5044806 -5.7619166 -5.7619128 -3.3037235 -3.3037161 -3.2772296 -3.2772285 -3.2565103 -3.2565074 -1.5162423 -1.5157561 -1.5100947 -1.5100071 -1.5089285 -1.5080061 -1.5055640 -1.5049110 -1.5036036 -1.5030952 -1.5028580 -1.5021913 -1.5020133 -1.5018695 -1.5013852 -1.5011625 -1.4994221 -1.4987172 -1.4973324 -1.4965165 -0.3001417 -0.1811045 -0.1000763 -0.0567842 0.2155702 0.2349066 0.3315823 0.3750329 0.4519211 0.4930458 0.4975348 0.5028740 0.5090819 0.5154698 0.5274602 0.5382146 0.5506790 0.5601164 0.7314622 0.7613671 0.7689670 0.8160318 0.8922007 0.9240872 0.9849575 1.0126038 1.0926039 1.1578609 1.1718523 1.1821366 1.2506963 1.3080009 1.3446717 1.3602665 1.3743317 1.4092676 1.4399973 1.4710671 1.4865241 1.5120198 1.5352265 1.5761203 1.6138015 1.6200330 1.6589770 1.6895811 1.7124809 1.7292213 1.7571056 1.8251605 1.8482383 1.8498168 1.8833842 1.9383645 1.9853359 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.06667 1223 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141135 -6.5140982 -6.5140606 -6.5140584 -6.5119959 -6.5119829 -6.5116755 -6.5116688 -6.5045831 -6.5045747 -6.5045546 -6.5044807 -5.7619149 -5.7619112 -3.3037525 -3.3037452 -3.2772266 -3.2772258 -3.2565076 -3.2565050 -1.5160933 -1.5155831 -1.5098745 -1.5098158 -1.5089913 -1.5081008 -1.5056168 -1.5049900 -1.5035428 -1.5030066 -1.5028219 -1.5021785 -1.5020768 -1.5019330 -1.5014261 -1.5012290 -1.4993903 -1.4986811 -1.4973075 -1.4964960 -0.2975053 -0.1786919 -0.0977536 -0.0546249 0.2178728 0.2375398 0.3333784 0.3760027 0.4516264 0.4898238 0.4981149 0.5012036 0.5103269 0.5152060 0.5282818 0.5365510 0.5502743 0.5609123 0.7274947 0.7501710 0.7670568 0.8160616 0.8717396 0.9258103 0.9581089 0.9887326 1.0949603 1.1704188 1.1786260 1.1947481 1.2692083 1.3055620 1.3250385 1.3371567 1.3856015 1.4121259 1.4495758 1.4639663 1.4794586 1.4980926 1.5576744 1.5924832 1.6211003 1.6267594 1.6525679 1.6960347 1.7199142 1.7322251 1.7668604 1.8177711 1.8350873 1.8524580 1.9041185 1.9427432 1.9806086 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)) : 0.070 5113.014 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= 0.16667 0.22727 0.08889 1224 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141020 -6.5140678 -6.5140658 -6.5119944 -6.5119867 -6.5116748 -6.5116697 -6.5045830 -6.5045738 -6.5045540 -6.5044820 -5.7619126 -5.7619091 -3.3037924 -3.3037857 -3.2772229 -3.2772224 -3.2565044 -3.2565017 -1.5158606 -1.5153699 -1.5095943 -1.5095321 -1.5091409 -1.5082220 -1.5057158 -1.5050788 -1.5034665 -1.5029421 -1.5028380 -1.5021641 -1.5021333 -1.5020467 -1.5015279 -1.5013086 -1.4993861 -1.4986588 -1.4973246 -1.4965004 -0.2938184 -0.1753248 -0.0945117 -0.0516184 0.2210754 0.2412097 0.3358076 0.3773257 0.4512241 0.4860469 0.4986865 0.4993249 0.5099146 0.5159277 0.5290170 0.5335505 0.5497315 0.5620443 0.7149798 0.7427726 0.7674606 0.8130402 0.8516352 0.9242741 0.9303648 0.9616630 1.0958241 1.1724182 1.1842968 1.2209490 1.2713893 1.2859818 1.3185167 1.3311481 1.4002723 1.4133061 1.4326680 1.4655801 1.4914816 1.4949501 1.5764081 1.5970459 1.6128069 1.6468469 1.6560101 1.6851468 1.7284609 1.7516550 1.7873316 1.8020123 1.8392628 1.8554911 1.9036641 1.9583583 1.9666056 1.9932883 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)) : 0.170 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= 0.16667 0.22727 0.11111 1225 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141202 -6.5141096 -6.5140740 -6.5140701 -6.5119913 -6.5119894 -6.5116732 -6.5116708 -6.5045807 -6.5045715 -6.5045532 -6.5044823 -5.7619098 -5.7619063 -3.3038415 -3.3038351 -3.2772182 -3.2772177 -3.2565001 -3.2564975 -1.5155903 -1.5151196 -1.5093482 -1.5092055 -1.5091341 -1.5083338 -1.5058324 -1.5051660 -1.5033465 -1.5029063 -1.5028417 -1.5022398 -1.5021728 -1.5020852 -1.5016394 -1.5014109 -1.4993426 -1.4986269 -1.4973220 -1.4965173 -0.2890855 -0.1710144 -0.0903606 -0.0477808 0.2251566 0.2458995 0.3387672 0.3789771 0.4507128 0.4819972 0.4952796 0.5006956 0.5082835 0.5167745 0.5274816 0.5309012 0.5492090 0.5633713 0.6967581 0.7409993 0.7670304 0.8016780 0.8399888 0.8950613 0.9219135 0.9402159 1.0946455 1.1705893 1.1878638 1.2308073 1.2551940 1.2827635 1.3176172 1.3320650 1.3988937 1.4132050 1.4355665 1.4685096 1.4955731 1.5180769 1.5755081 1.5872025 1.6110469 1.6586811 1.6763843 1.6924359 1.7234593 1.7687624 1.7879662 1.8155162 1.8564996 1.8589786 1.8974150 1.9340885 1.9775880 1.9958310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.13333 1226 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141198 -6.5140834 -6.5140816 -6.5119912 -6.5119905 -6.5116729 -6.5116686 -6.5045802 -6.5045697 -6.5045528 -6.5044836 -5.7619064 -5.7619030 -3.3038998 -3.3038943 -3.2772126 -3.2772122 -3.2564950 -3.2564930 -1.5152556 -1.5148311 -1.5095008 -1.5088430 -1.5087349 -1.5085207 -1.5059414 -1.5053044 -1.5032441 -1.5029139 -1.5027664 -1.5023752 -1.5022751 -1.5020865 -1.5017157 -1.5015604 -1.4993278 -1.4985718 -1.4973165 -1.4965259 -0.2833127 -0.1657762 -0.0853153 -0.0431358 0.2300854 0.2515853 0.3420977 0.3809350 0.4500638 0.4776707 0.4903835 0.5015627 0.5061947 0.5151506 0.5232273 0.5308298 0.5487974 0.5646676 0.6790987 0.7407062 0.7608717 0.7877757 0.8361067 0.8637992 0.8974840 0.9380859 1.0904998 1.1631466 1.1903712 1.2085351 1.2413112 1.3007340 1.3177063 1.3254102 1.3902384 1.4251717 1.4445893 1.4774778 1.5061851 1.5286330 1.5723125 1.5772877 1.6186705 1.6590871 1.6900638 1.7138126 1.7261858 1.7735989 1.7907860 1.8287860 1.8620640 1.8883697 1.8949167 1.9185721 1.9596611 1.9987438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.15556 1227 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141241 -6.5140907 -6.5140877 -6.5119912 -6.5119879 -6.5116728 -6.5116672 -6.5045800 -6.5045657 -6.5045490 -6.5044833 -5.7619025 -5.7618993 -3.3039661 -3.3039614 -3.2772063 -3.2772058 -3.2564893 -3.2564871 -1.5148434 -1.5144931 -1.5096539 -1.5087546 -1.5082765 -1.5082305 -1.5060584 -1.5054786 -1.5032039 -1.5028943 -1.5026888 -1.5024885 -1.5023012 -1.5020641 -1.5018294 -1.5016076 -1.4992938 -1.4985660 -1.4972785 -1.4965026 -0.2765078 -0.1596321 -0.0793950 -0.0377167 0.2358217 0.2582353 0.3455490 0.3832020 0.4491799 0.4728799 0.4822858 0.4998204 0.5044724 0.5102547 0.5223309 0.5303055 0.5485295 0.5656799 0.6645983 0.7376918 0.7465588 0.7836171 0.8259034 0.8386429 0.8742461 0.9402009 1.0820775 1.1473577 1.1846590 1.1944443 1.2289961 1.2868405 1.3052314 1.3573142 1.3868913 1.4330030 1.4587513 1.4744970 1.5206104 1.5234334 1.5785051 1.5866310 1.6220596 1.6650682 1.6918560 1.7182146 1.7594979 1.7624488 1.8052700 1.8404668 1.8599267 1.8814275 1.9135785 1.9361074 1.9522878 1.9854944 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.17778 1228 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141319 -6.5141012 -6.5140961 -6.5119913 -6.5119880 -6.5116717 -6.5116674 -6.5045793 -6.5045629 -6.5045466 -6.5044840 -5.7618983 -5.7618952 -3.3040385 -3.3040349 -3.2771995 -3.2771988 -3.2564824 -3.2564810 -1.5144302 -1.5141412 -1.5098353 -1.5089601 -1.5077642 -1.5076926 -1.5062534 -1.5056236 -1.5032551 -1.5028454 -1.5027681 -1.5025267 -1.5022740 -1.5020981 -1.5019345 -1.5016835 -1.4992621 -1.4985429 -1.4972439 -1.4965048 -0.2686818 -0.1526114 -0.0726264 -0.0315681 0.2423087 0.2658078 0.3487301 0.3858181 0.4476765 0.4656347 0.4706067 0.4952281 0.5021999 0.5084670 0.5224127 0.5286207 0.5484188 0.5661594 0.6540348 0.7197915 0.7437921 0.7835740 0.8005528 0.8200107 0.8646623 0.9424838 1.0684190 1.1251052 1.1680199 1.1945038 1.2204179 1.2683308 1.2887174 1.3772020 1.4066278 1.4305701 1.4560324 1.4721406 1.5151116 1.5450304 1.5881164 1.5946674 1.6321414 1.6738225 1.7041660 1.7156495 1.7480830 1.7958072 1.8137625 1.8491131 1.8547924 1.8740463 1.9145163 1.9570349 1.9749193 1.9890208 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.20000 1229 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141476 -6.5141393 -6.5141151 -6.5141100 -6.5119918 -6.5119880 -6.5116720 -6.5116678 -6.5045800 -6.5045596 -6.5045444 -6.5044872 -5.7618939 -5.7618910 -3.3041176 -3.3041145 -3.2771924 -3.2771917 -3.2564760 -3.2564751 -1.5140217 -1.5137789 -1.5100418 -1.5092004 -1.5072309 -1.5071452 -1.5064208 -1.5057930 -1.5033804 -1.5029636 -1.5028432 -1.5025875 -1.5022546 -1.5021631 -1.5019227 -1.5016806 -1.4992418 -1.4985292 -1.4971994 -1.4965185 -0.2598488 -0.1447534 -0.0650439 -0.0247501 0.2494697 0.2742444 0.3510373 0.3888286 0.4425908 0.4506448 0.4639418 0.4907201 0.4994613 0.5081300 0.5218740 0.5257165 0.5484516 0.5659008 0.6471239 0.7007336 0.7436764 0.7698887 0.7872288 0.7991458 0.8657397 0.9438868 1.0501263 1.1012040 1.1522741 1.1922904 1.2139381 1.2512301 1.2784958 1.3735345 1.4130811 1.4431446 1.4501832 1.4728061 1.5151780 1.5595526 1.5907901 1.6065740 1.6635361 1.6783075 1.7027293 1.7143100 1.7581329 1.8042358 1.8154153 1.8440641 1.8634035 1.8861829 1.9141664 1.9671132 1.9931002 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 94 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 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.22222 1230 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141558 -6.5141447 -6.5141229 -6.5141202 -6.5119895 -6.5119844 -6.5116709 -6.5116643 -6.5045794 -6.5045554 -6.5045411 -6.5044847 -5.7618891 -5.7618864 -3.3041994 -3.3041966 -3.2771844 -3.2771833 -3.2564690 -3.2564682 -1.5135899 -1.5133794 -1.5102175 -1.5094328 -1.5067253 -1.5065471 -1.5063867 -1.5059623 -1.5035146 -1.5031381 -1.5028957 -1.5025565 -1.5024101 -1.5020364 -1.5018049 -1.5015399 -1.4991751 -1.4984976 -1.4971637 -1.4965197 -0.2500265 -0.1361113 -0.0566924 -0.0173428 0.2571934 0.2834656 0.3515449 0.3921604 0.4240811 0.4433313 0.4592677 0.4866696 0.4967787 0.5069743 0.5188814 0.5231588 0.5485740 0.5647903 0.6431190 0.6850623 0.7419079 0.7466435 0.7708092 0.7960124 0.8700984 0.9433162 1.0294559 1.0785183 1.1347666 1.1861817 1.2092996 1.2382569 1.2757218 1.3636223 1.3888367 1.4385151 1.4708408 1.4826273 1.5182297 1.5589810 1.5949794 1.6384032 1.6723301 1.6840746 1.7030390 1.7248047 1.7691779 1.7910215 1.8237729 1.8357310 1.8783395 1.9107138 1.9188442 1.9772071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.24444 1231 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141650 -6.5141494 -6.5141348 -6.5141323 -6.5119899 -6.5119837 -6.5116679 -6.5116636 -6.5045781 -6.5045519 -6.5045374 -6.5044857 -5.7618843 -5.7618817 -3.3042839 -3.3042806 -3.2771762 -3.2771755 -3.2564618 -3.2564609 -1.5131620 -1.5129863 -1.5104021 -1.5096885 -1.5068162 -1.5062319 -1.5058824 -1.5057941 -1.5036650 -1.5033167 -1.5030953 -1.5025768 -1.5025048 -1.5019655 -1.5016259 -1.5013372 -1.4991317 -1.4984804 -1.4971244 -1.4965221 -0.2392390 -0.1267580 -0.0476326 -0.0094546 0.2652974 0.2933428 0.3487668 0.3937583 0.4051083 0.4355102 0.4563656 0.4825415 0.4941795 0.5041691 0.5135393 0.5212444 0.5486753 0.5628313 0.6412301 0.6734473 0.7245206 0.7364797 0.7563365 0.7996586 0.8751758 0.9393002 1.0092731 1.0583974 1.1145795 1.1774995 1.2052759 1.2312871 1.2777739 1.3487272 1.3628548 1.4383286 1.4697458 1.4842850 1.5267902 1.5805987 1.5920300 1.6477044 1.6816672 1.6878261 1.7097526 1.7552679 1.7595015 1.7797352 1.8170646 1.8642064 1.8891718 1.9071308 1.9506957 1.9780294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.26667 1232 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141784 -6.5141567 -6.5141452 -6.5141442 -6.5119893 -6.5119828 -6.5116669 -6.5116623 -6.5045772 -6.5045476 -6.5045343 -6.5044867 -5.7618794 -5.7618770 -3.3043687 -3.3043652 -3.2771681 -3.2771674 -3.2564546 -3.2564536 -1.5127926 -1.5126601 -1.5105682 -1.5099148 -1.5069960 -1.5063776 -1.5052929 -1.5052121 -1.5038231 -1.5035136 -1.5032935 -1.5027714 -1.5024512 -1.5019269 -1.5013945 -1.5011333 -1.4990810 -1.4984626 -1.4970787 -1.4965395 -0.2275164 -0.1167948 -0.0379452 -0.0012298 0.2734300 0.3036174 0.3406255 0.3815502 0.4027435 0.4254964 0.4549486 0.4776363 0.4914061 0.4997781 0.5078951 0.5186677 0.5486619 0.5601380 0.6408005 0.6656051 0.7070122 0.7238608 0.7512113 0.8039896 0.8796937 0.9305225 0.9919824 1.0417547 1.0929952 1.1683423 1.2010307 1.2288400 1.2811363 1.3303788 1.3410600 1.4412318 1.4533098 1.4862135 1.5315674 1.5852835 1.6109324 1.6399651 1.6776367 1.7041904 1.7317299 1.7454680 1.7541600 1.8008559 1.8182062 1.8840637 1.9004393 1.9173850 1.9537120 1.9906639 1.9982887 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.28889 1233 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141642 -6.5141521 -6.5141495 -6.5119857 -6.5119828 -6.5116633 -6.5116630 -6.5045745 -6.5045441 -6.5045293 -6.5044872 -5.7618745 -5.7618723 -3.3044522 -3.3044479 -3.2771606 -3.2771593 -3.2564475 -3.2564464 -1.5124458 -1.5122981 -1.5107016 -1.5101133 -1.5071367 -1.5065391 -1.5047074 -1.5045593 -1.5039611 -1.5036495 -1.5034690 -1.5029592 -1.5023904 -1.5018687 -1.5011198 -1.5008779 -1.4990364 -1.4984091 -1.4970365 -1.4964944 -0.2148981 -0.1063629 -0.0277368 0.0071426 0.2806653 0.3130689 0.3277154 0.3680053 0.4026321 0.4177569 0.4543185 0.4712375 0.4871881 0.4957296 0.5025471 0.5153093 0.5484561 0.5568812 0.6413485 0.6606568 0.6939156 0.7121985 0.7488477 0.8080031 0.8823432 0.9176878 0.9780929 1.0293316 1.0718396 1.1610317 1.1948295 1.2285195 1.2792777 1.3153347 1.3261452 1.4309758 1.4461185 1.4911249 1.5311761 1.5795364 1.6033388 1.6625025 1.6762583 1.7118316 1.7155317 1.7395485 1.7887441 1.7990441 1.8467242 1.8844121 1.9063570 1.9373978 1.9664265 1.9872180 1.9950942 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.31111 1234 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141872 -6.5141768 -6.5141630 -6.5141587 -6.5119859 -6.5119828 -6.5116660 -6.5116633 -6.5045760 -6.5045429 -6.5045303 -6.5044892 -5.7618700 -5.7618679 -3.3045337 -3.3045287 -3.2771535 -3.2771522 -3.2564416 -3.2564399 -1.5121570 -1.5119902 -1.5108241 -1.5103312 -1.5072913 -1.5067615 -1.5043287 -1.5040918 -1.5039767 -1.5037384 -1.5036614 -1.5031248 -1.5023418 -1.5018603 -1.5008663 -1.5006423 -1.4990523 -1.4984131 -1.4970603 -1.4965417 -0.2014359 -0.0956650 -0.0171536 0.0154156 0.2832928 0.3100310 0.3273614 0.3559708 0.3946902 0.4182538 0.4539285 0.4631663 0.4806145 0.4936888 0.4977340 0.5115653 0.5479581 0.5532821 0.6425056 0.6574281 0.6860114 0.7038675 0.7464284 0.8105466 0.8812998 0.9045228 0.9662522 1.0214409 1.0528527 1.1571495 1.1847376 1.2272976 1.2671242 1.3103761 1.3191202 1.4109664 1.4489557 1.4954005 1.5267621 1.5750934 1.5887772 1.6607372 1.6736822 1.7021689 1.7328719 1.7463686 1.7876609 1.8309195 1.8556662 1.8860796 1.9194465 1.9480417 1.9741674 1.9918088 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.33333 1235 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141963 -6.5141867 -6.5141729 -6.5141675 -6.5119845 -6.5119832 -6.5116653 -6.5116627 -6.5045744 -6.5045414 -6.5045265 -6.5044887 -5.7618655 -5.7618637 -3.3046097 -3.3046059 -3.2771462 -3.2771451 -3.2564347 -3.2564339 -1.5119364 -1.5117571 -1.5109185 -1.5105153 -1.5074346 -1.5069322 -1.5043759 -1.5041404 -1.5039426 -1.5036524 -1.5033355 -1.5030800 -1.5022598 -1.5018048 -1.5006060 -1.5003999 -1.4989968 -1.4984312 -1.4970253 -1.4965527 -0.1871993 -0.0849951 -0.0063953 0.0232921 0.2734975 0.3074269 0.3337307 0.3460850 0.3853290 0.4206457 0.4519491 0.4557644 0.4734112 0.4925859 0.4937309 0.5080940 0.5467128 0.5499375 0.6440047 0.6550480 0.6832310 0.6988626 0.7434252 0.8098405 0.8756842 0.8946917 0.9555084 1.0173762 1.0380830 1.1570233 1.1707180 1.2178912 1.2590409 1.3013110 1.3247503 1.3957005 1.4475625 1.4973221 1.5239372 1.5600274 1.5890874 1.6476073 1.6554146 1.6962042 1.7418041 1.7754759 1.7889244 1.8324924 1.8756402 1.8841883 1.9337939 1.9658242 1.9884859 1.9930205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.35556 1236 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142067 -6.5141924 -6.5141839 -6.5141793 -6.5119862 -6.5119833 -6.5116645 -6.5116614 -6.5045736 -6.5045385 -6.5045260 -6.5044889 -5.7618613 -5.7618599 -3.3046794 -3.3046771 -3.2771398 -3.2771384 -3.2564283 -3.2564279 -1.5118230 -1.5115726 -1.5110133 -1.5106536 -1.5075728 -1.5070679 -1.5044995 -1.5042897 -1.5041056 -1.5037875 -1.5028118 -1.5027459 -1.5022035 -1.5018006 -1.5003547 -1.5001423 -1.4989419 -1.4984201 -1.4970009 -1.4965697 -0.1722786 -0.0747881 0.0042658 0.0304518 0.2574401 0.3066465 0.3285128 0.3488152 0.3786253 0.4196966 0.4462668 0.4528011 0.4682247 0.4901052 0.4917416 0.5055303 0.5437169 0.5480409 0.6456777 0.6533959 0.6837920 0.6972364 0.7398573 0.8041974 0.8690064 0.8867121 0.9461889 1.0145523 1.0307060 1.1540337 1.1597762 1.1997966 1.2599017 1.2904739 1.3331952 1.3876119 1.4403631 1.4962211 1.5247111 1.5445735 1.5948003 1.6250240 1.6428728 1.6915791 1.7497123 1.7652727 1.8190478 1.8303703 1.8658184 1.9090338 1.9478737 1.9759221 1.9906134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.37778 1237 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142100 -6.5142000 -6.5141889 -6.5141875 -6.5119855 -6.5119836 -6.5116646 -6.5116604 -6.5045735 -6.5045351 -6.5045246 -6.5044879 -5.7618576 -5.7618564 -3.3047413 -3.3047406 -3.2771337 -3.2771325 -3.2564229 -3.2564221 -1.5118156 -1.5114395 -1.5110175 -1.5106576 -1.5076719 -1.5072568 -1.5046304 -1.5044088 -1.5042479 -1.5039113 -1.5023795 -1.5023398 -1.5020681 -1.5017672 -1.5001112 -1.4998844 -1.4988844 -1.4984151 -1.4969669 -1.4965816 -0.1567971 -0.0656800 0.0144613 0.0366401 0.2422783 0.2963254 0.3264582 0.3518459 0.3773649 0.4137833 0.4435993 0.4490202 0.4670615 0.4871059 0.4902449 0.5040593 0.5399690 0.5468691 0.6473532 0.6526214 0.6847145 0.6998386 0.7360324 0.7942164 0.8624151 0.8789926 0.9394895 1.0115948 1.0316804 1.1367787 1.1596853 1.1846185 1.2574339 1.2846409 1.3401287 1.3872897 1.4304576 1.4884666 1.5255380 1.5383682 1.5957544 1.6049638 1.6361261 1.6870097 1.7433004 1.7685930 1.8049037 1.8424478 1.8792233 1.9210712 1.9589065 1.9781880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.40000 1238 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142026 -6.5141987 -6.5141924 -6.5119852 -6.5119832 -6.5116623 -6.5116598 -6.5045719 -6.5045332 -6.5045235 -6.5044882 -5.7618545 -5.7618534 -3.3047968 -3.3047946 -3.2771286 -3.2771278 -3.2564183 -3.2564176 -1.5118673 -1.5114650 -1.5109271 -1.5105606 -1.5077432 -1.5073536 -1.5047344 -1.5045067 -1.5043825 -1.5040585 -1.5022581 -1.5020054 -1.5018256 -1.5016841 -1.4998549 -1.4996757 -1.4988263 -1.4984334 -1.4968922 -1.4965983 -0.1409234 -0.0585635 0.0237211 0.0418106 0.2300758 0.2812784 0.3255741 0.3506205 0.3806621 0.4076202 0.4404505 0.4477921 0.4685199 0.4842055 0.4885062 0.5031364 0.5365996 0.5456870 0.6488935 0.6526473 0.6846448 0.7061577 0.7324925 0.7826368 0.8524459 0.8727581 0.9369327 1.0114488 1.0362366 1.1206990 1.1456295 1.1860458 1.2434016 1.2900995 1.3425992 1.3935245 1.4229748 1.4732586 1.5223540 1.5429772 1.5747762 1.6051319 1.6373412 1.6811437 1.7288588 1.7798382 1.7890378 1.8377304 1.8949810 1.9352417 1.9515627 1.9970461 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.42222 1239 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142191 -6.5142121 -6.5142056 -6.5141963 -6.5119849 -6.5119810 -6.5116604 -6.5116585 -6.5045698 -6.5045314 -6.5045219 -6.5044844 -5.7618519 -5.7618509 -3.3048417 -3.3048400 -3.2771239 -3.2771235 -3.2564139 -3.2564134 -1.5118990 -1.5115734 -1.5108332 -1.5104597 -1.5077786 -1.5074985 -1.5048129 -1.5045856 -1.5044649 -1.5041688 -1.5022024 -1.5018566 -1.5015513 -1.5014678 -1.4996434 -1.4995184 -1.4987640 -1.4984395 -1.4968430 -1.4966030 -0.1248897 -0.0545401 0.0315704 0.0461758 0.2213977 0.2666547 0.3219804 0.3471030 0.3836291 0.4062475 0.4367424 0.4492040 0.4707967 0.4812457 0.4868272 0.5019680 0.5342556 0.5443631 0.6501629 0.6532404 0.6841017 0.7132918 0.7307089 0.7720554 0.8390527 0.8671238 0.9392374 1.0152000 1.0398027 1.1079493 1.1269545 1.1953213 1.2254628 1.2990086 1.3400036 1.4037755 1.4212590 1.4564145 1.5135628 1.5513644 1.5536134 1.6092502 1.6423789 1.6754531 1.7135175 1.7713062 1.7929174 1.8361408 1.8945083 1.9334499 1.9582179 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.22727 0.44444 1240 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142220 -6.5142083 -6.5142017 -6.5119835 -6.5119804 -6.5116597 -6.5116582 -6.5045696 -6.5045327 -6.5045190 -6.5044842 -5.7618498 -5.7618491 -3.3048760 -3.3048751 -3.2771205 -3.2771201 -3.2564111 -3.2564105 -1.5119334 -1.5116596 -1.5107445 -1.5103604 -1.5078161 -1.5076303 -1.5048821 -1.5046908 -1.5045587 -1.5042760 -1.5021718 -1.5018080 -1.5013277 -1.5012447 -1.4994966 -1.4994134 -1.4987031 -1.4984411 -1.4967788 -1.4966133 -0.1090229 -0.0546188 0.0377754 0.0498658 0.2159744 0.2544291 0.3174154 0.3409619 0.3866865 0.4075366 0.4355516 0.4510485 0.4729975 0.4781221 0.4854113 0.5001341 0.5332896 0.5429123 0.6511206 0.6540850 0.6835306 0.7160482 0.7347349 0.7640136 0.8245222 0.8613940 0.9453089 1.0221787 1.0390412 1.0967495 1.1145487 1.1999524 1.2139233 1.3041330 1.3378611 1.4112535 1.4260104 1.4451354 1.5006648 1.5292160 1.5664321 1.6153403 1.6434434 1.6754979 1.6987396 1.7536639 1.8057069 1.8383248 1.8868784 1.9213334 1.9723554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.22727 0.46667 1241 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142259 -6.5142231 -6.5142067 -6.5142040 -6.5119819 -6.5119801 -6.5116591 -6.5116578 -6.5045707 -6.5045316 -6.5045185 -6.5044832 -5.7618483 -5.7618479 -3.3048993 -3.3048982 -3.2771183 -3.2771176 -3.2564091 -3.2564084 -1.5119294 -1.5117012 -1.5106787 -1.5103041 -1.5078396 -1.5076737 -1.5049247 -1.5046906 -1.5045858 -1.5043051 -1.5021506 -1.5017937 -1.5011796 -1.5010900 -1.4993816 -1.4993291 -1.4986546 -1.4984796 -1.4967371 -1.4966275 -0.0937844 -0.0592124 0.0423574 0.0525421 0.2130120 0.2457635 0.3140757 0.3339110 0.3909931 0.4069131 0.4374778 0.4527237 0.4746739 0.4750312 0.4843955 0.4980175 0.5334999 0.5414593 0.6517745 0.6548511 0.6831332 0.7144408 0.7436844 0.7589276 0.8109795 0.8565672 0.9527034 1.0280431 1.0379534 1.0810192 1.1152922 1.1867433 1.2218807 1.3004534 1.3434783 1.4045783 1.4385513 1.4475961 1.4858187 1.5086506 1.5806216 1.6173098 1.6428689 1.6766359 1.6918151 1.7361526 1.8181057 1.8422636 1.8765153 1.9114402 1.9830807 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.215 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.22727 0.48889 1242 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142246 -6.5142089 -6.5142038 -6.5119809 -6.5119795 -6.5116593 -6.5116567 -6.5045704 -6.5045296 -6.5045175 -6.5044820 -5.7618475 -5.7618473 -3.3049110 -3.3049102 -3.2771171 -3.2771166 -3.2564077 -3.2564072 -1.5119245 -1.5117170 -1.5106384 -1.5102805 -1.5078303 -1.5077314 -1.5049435 -1.5047012 -1.5045986 -1.5043206 -1.5021273 -1.5017844 -1.5010907 -1.5010103 -1.4993175 -1.4992964 -1.4986232 -1.4984546 -1.4967166 -1.4966354 -0.0798390 -0.0678821 0.0450016 0.0538330 0.2117207 0.2413238 0.3127064 0.3290786 0.3950690 0.4045658 0.4399109 0.4538190 0.4727257 0.4756482 0.4838679 0.4965603 0.5341002 0.5404017 0.6521108 0.6552946 0.6829629 0.7127747 0.7515217 0.7562105 0.8016536 0.8538183 0.9580684 1.0252911 1.0479032 1.0651066 1.1201613 1.1760333 1.2293056 1.2946100 1.3516546 1.3945603 1.4528500 1.4568890 1.4711135 1.4926018 1.5951171 1.6086297 1.6505315 1.6651893 1.7024207 1.7197360 1.8277053 1.8448263 1.8681476 1.9055914 1.9899628 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= 0.16667 0.27273 0.00000 1243 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140906 -6.5140536 -6.5140476 -6.5119961 -6.5119875 -6.5116747 -6.5116717 -6.5045826 -6.5045741 -6.5045563 -6.5044854 -5.7619177 -5.7619144 -3.3036991 -3.3036930 -3.2772318 -3.2772308 -3.2565121 -3.2565090 -1.5163254 -1.5159167 -1.5102748 -1.5101424 -1.5087834 -1.5080219 -1.5054911 -1.5048473 -1.5036262 -1.5031647 -1.5028173 -1.5022364 -1.5018750 -1.5016933 -1.5013761 -1.5011571 -1.4993586 -1.4987652 -1.4973117 -1.4965538 -0.2967467 -0.1957829 -0.0987855 -0.0577782 0.2142549 0.2404893 0.3378208 0.3747979 0.4470206 0.4949603 0.5012666 0.5037451 0.5055721 0.5158035 0.5276492 0.5387492 0.5496328 0.5579428 0.7346798 0.7555831 0.7890082 0.7995327 0.9058379 0.9099339 1.0142117 1.0369435 1.0813704 1.1355151 1.1600926 1.1854421 1.2435451 1.2967437 1.3702644 1.3870588 1.4076360 1.4183015 1.4463353 1.4572680 1.4869415 1.5458588 1.5468066 1.5539703 1.6157456 1.6172080 1.6355372 1.6867501 1.6962079 1.7405808 1.7526146 1.8202947 1.8323430 1.8486828 1.8811270 1.8905875 1.9533468 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= 0.16667 0.27273 0.02222 1244 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141079 -6.5140941 -6.5140531 -6.5140485 -6.5119958 -6.5119873 -6.5116739 -6.5116710 -6.5045817 -6.5045739 -6.5045563 -6.5044852 -5.7619173 -5.7619140 -3.3037053 -3.3036990 -3.2772312 -3.2772302 -3.2565117 -3.2565084 -1.5163008 -1.5159022 -1.5102253 -1.5101133 -1.5088094 -1.5080160 -1.5054668 -1.5048702 -1.5036149 -1.5031556 -1.5028080 -1.5022323 -1.5019131 -1.5017136 -1.5013940 -1.5011532 -1.4993535 -1.4987458 -1.4973100 -1.4965522 -0.2962201 -0.1952909 -0.0983226 -0.0573465 0.2147181 0.2410084 0.3382340 0.3749461 0.4469519 0.4948132 0.4997136 0.5034581 0.5069997 0.5155954 0.5279205 0.5385946 0.5496321 0.5580317 0.7346474 0.7552868 0.7848797 0.7998156 0.8973007 0.9135307 1.0066923 1.0305347 1.0829193 1.1401422 1.1623788 1.1901255 1.2457337 1.3010419 1.3654373 1.3856659 1.3948640 1.4179287 1.4424554 1.4753769 1.4870854 1.5275849 1.5533183 1.5610653 1.6088076 1.6219847 1.6475025 1.6854400 1.7000944 1.7348466 1.7572492 1.8058606 1.8463900 1.8536532 1.8592970 1.9098434 1.9587390 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= 0.16667 0.27273 0.04444 1245 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140978 -6.5140545 -6.5140507 -6.5119941 -6.5119843 -6.5116759 -6.5116720 -6.5045815 -6.5045730 -6.5045542 -6.5044853 -5.7619163 -5.7619131 -3.3037229 -3.3037163 -3.2772296 -3.2772285 -3.2565102 -3.2565069 -1.5162042 -1.5158139 -1.5100609 -1.5100048 -1.5088415 -1.5080519 -1.5055217 -1.5049394 -1.5035642 -1.5031229 -1.5027963 -1.5022305 -1.5019709 -1.5017405 -1.5014131 -1.5012013 -1.4993467 -1.4987266 -1.4973037 -1.4965387 -0.2946405 -0.1938169 -0.0969355 -0.0560535 0.2161054 0.2425626 0.3394672 0.3753794 0.4467509 0.4934916 0.4983322 0.5022180 0.5091562 0.5151646 0.5286595 0.5380017 0.5495844 0.5583594 0.7343819 0.7534030 0.7748403 0.8004100 0.8809450 0.9164638 0.9870820 1.0135083 1.0858431 1.1490230 1.1725828 1.2006978 1.2531178 1.3106072 1.3443180 1.3719998 1.3899329 1.4213247 1.4480021 1.4806620 1.4830340 1.5214957 1.5518704 1.5770981 1.6077374 1.6239021 1.6622251 1.6864468 1.7086199 1.7339573 1.7567816 1.8016412 1.8251937 1.8497181 1.8856430 1.9224981 1.9686474 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 96 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 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.06667 1246 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5140988 -6.5140617 -6.5140595 -6.5119948 -6.5119862 -6.5116767 -6.5116725 -6.5045820 -6.5045722 -6.5045543 -6.5044870 -5.7619147 -5.7619115 -3.3037524 -3.3037455 -3.2772268 -3.2772263 -3.2565080 -3.2565047 -1.5160800 -1.5156329 -1.5098606 -1.5098278 -1.5089773 -1.5081831 -1.5056028 -1.5050425 -1.5035219 -1.5030646 -1.5027984 -1.5022343 -1.5020260 -1.5018761 -1.5014925 -1.5012639 -1.4993305 -1.4987083 -1.4973309 -1.4965430 -0.2920100 -0.1913640 -0.0946289 -0.0539061 0.2184062 0.2451429 0.3414966 0.3760649 0.4464256 0.4903961 0.4985405 0.5003840 0.5101395 0.5153018 0.5296619 0.5365830 0.5493742 0.5590562 0.7324925 0.7460713 0.7666141 0.8007883 0.8600647 0.9187835 0.9603664 0.9895942 1.0882186 1.1543995 1.1949325 1.2098872 1.2658483 1.3068866 1.3265419 1.3513414 1.3998790 1.4280517 1.4509728 1.4684845 1.4760158 1.5216929 1.5690575 1.5887088 1.6053979 1.6286523 1.6626582 1.7027945 1.7126764 1.7300010 1.7718226 1.7973935 1.8092460 1.8510951 1.9160209 1.9230589 1.9665591 1.9807253 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 96 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= 0.16667 0.27273 0.08889 1247 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141167 -6.5141020 -6.5140679 -6.5140661 -6.5119929 -6.5119888 -6.5116751 -6.5116715 -6.5045821 -6.5045711 -6.5045526 -6.5044880 -5.7619124 -5.7619093 -3.3037921 -3.3037858 -3.2772230 -3.2772225 -3.2565045 -3.2565016 -1.5158420 -1.5154126 -1.5095864 -1.5095308 -1.5090953 -1.5083043 -1.5056634 -1.5051242 -1.5034328 -1.5029918 -1.5028136 -1.5022358 -1.5020942 -1.5019552 -1.5015860 -1.5013579 -1.4993122 -1.4986832 -1.4973099 -1.4966017 -0.2883315 -0.1879392 -0.0914096 -0.0509155 0.2216063 0.2487373 0.3442786 0.3769533 0.4459835 0.4865827 0.4969561 0.5004432 0.5092662 0.5165486 0.5305744 0.5338563 0.5489840 0.5602039 0.7211666 0.7396761 0.7640096 0.7993463 0.8390016 0.9201306 0.9306271 0.9620631 1.0894003 1.1574425 1.2119749 1.2243158 1.2716232 1.2843603 1.3240141 1.3421186 1.4115311 1.4285506 1.4357514 1.4678788 1.4891824 1.5185371 1.5825085 1.5940080 1.5950047 1.6503125 1.6653118 1.7049236 1.7081925 1.7474372 1.7771808 1.7930213 1.8254014 1.8540940 1.9074314 1.9403678 1.9557744 1.9787779 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 96 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 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.11111 1248 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141114 -6.5140776 -6.5140728 -6.5119924 -6.5119885 -6.5116739 -6.5116697 -6.5045809 -6.5045691 -6.5045503 -6.5044878 -5.7619096 -5.7619065 -3.3038414 -3.3038356 -3.2772181 -3.2772179 -3.2564999 -3.2564973 -1.5155615 -1.5151705 -1.5093047 -1.5092396 -1.5091431 -1.5084550 -1.5057794 -1.5052111 -1.5033488 -1.5029320 -1.5027932 -1.5022657 -1.5022033 -1.5020307 -1.5016378 -1.5014630 -1.4992975 -1.4986362 -1.4972957 -1.4965570 -0.2836097 -0.1835523 -0.0872892 -0.0470984 0.2256818 0.2533231 0.3477405 0.3779761 0.4454233 0.4824529 0.4934561 0.5018049 0.5074091 0.5179375 0.5285467 0.5319036 0.5485163 0.5617261 0.7021860 0.7387935 0.7612636 0.7924537 0.8252082 0.8974364 0.9194166 0.9369309 1.0889681 1.1593383 1.2067720 1.2357212 1.2582244 1.2871401 1.3211923 1.3419646 1.4043764 1.4231363 1.4518467 1.4631119 1.5135373 1.5195626 1.5647434 1.5926501 1.6054055 1.6624365 1.6836492 1.7036831 1.7058779 1.7679258 1.7702638 1.8071275 1.8432564 1.8661486 1.9002864 1.9148133 1.9708683 1.9904221 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= 0.16667 0.27273 0.13333 1249 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141213 -6.5141178 -6.5140824 -6.5140802 -6.5119892 -6.5119878 -6.5116718 -6.5116680 -6.5045784 -6.5045666 -6.5045479 -6.5044867 -5.7619061 -5.7619032 -3.3038994 -3.3038938 -3.2772125 -3.2772119 -3.2564948 -3.2564920 -1.5152288 -1.5148525 -1.5094158 -1.5088290 -1.5087412 -1.5085664 -1.5058773 -1.5053274 -1.5032367 -1.5029213 -1.5027212 -1.5023173 -1.5022664 -1.5020259 -1.5017558 -1.5015290 -1.4992614 -1.4985895 -1.4972718 -1.4965244 -0.2778504 -0.1782171 -0.0822824 -0.0424793 0.2306002 0.2588707 0.3517541 0.3790665 0.4447081 0.4780026 0.4887304 0.5021648 0.5057959 0.5176840 0.5233159 0.5318830 0.5481007 0.5634203 0.6837105 0.7386379 0.7513127 0.7845701 0.8209419 0.8658094 0.8971238 0.9321618 1.0861733 1.1587106 1.1914717 1.2174358 1.2499512 1.3074811 1.3187047 1.3374695 1.4002561 1.4314347 1.4532286 1.4730275 1.5242802 1.5287995 1.5603077 1.5846730 1.6119087 1.6600837 1.7022348 1.7050918 1.7252291 1.7679564 1.7821344 1.8193675 1.8467646 1.8853206 1.8924709 1.9199961 1.9591780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.15556 1250 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141262 -6.5140911 -6.5140870 -6.5119891 -6.5119888 -6.5116735 -6.5116673 -6.5045785 -6.5045652 -6.5045458 -6.5044890 -5.7619023 -5.7618995 -3.3039649 -3.3039616 -3.2772063 -3.2772057 -3.2564884 -3.2564873 -1.5148460 -1.5145072 -1.5095858 -1.5088194 -1.5082895 -1.5082095 -1.5059993 -1.5055208 -1.5031982 -1.5029273 -1.5026642 -1.5024711 -1.5023004 -1.5020415 -1.5018926 -1.5016409 -1.4992474 -1.4985864 -1.4972518 -1.4965349 -0.2710626 -0.1719529 -0.0764115 -0.0370916 0.2363167 0.2653386 0.3560817 0.3801842 0.4437072 0.4728925 0.4818933 0.4990244 0.5056172 0.5126403 0.5222657 0.5309200 0.5478219 0.5650426 0.6683724 0.7303487 0.7410644 0.7833623 0.8176798 0.8360562 0.8708304 0.9345787 1.0798028 1.1486030 1.1763618 1.1993960 1.2401191 1.2883741 1.3231933 1.3603846 1.3998972 1.4366077 1.4523311 1.4839341 1.5273104 1.5334221 1.5716666 1.5819835 1.6131481 1.6690490 1.7070001 1.7090332 1.7529828 1.7655717 1.7951870 1.8249371 1.8471777 1.8750543 1.9147771 1.9439421 1.9586514 1.9899982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.17778 1251 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141342 -6.5141300 -6.5140970 -6.5140953 -6.5119890 -6.5119852 -6.5116711 -6.5116656 -6.5045776 -6.5045571 -6.5045424 -6.5044891 -5.7618981 -5.7618954 -3.3040378 -3.3040352 -3.2771988 -3.2771986 -3.2564822 -3.2564808 -1.5143871 -1.5141351 -1.5097595 -1.5089842 -1.5077408 -1.5076535 -1.5061630 -1.5056376 -1.5032472 -1.5028978 -1.5027127 -1.5024893 -1.5022446 -1.5020955 -1.5019066 -1.5016550 -1.4992188 -1.4985449 -1.4971801 -1.4964993 -0.2632569 -0.1647850 -0.0697034 -0.0309793 0.2427704 0.2726701 0.3602432 0.3814173 0.4420138 0.4650985 0.4729209 0.4937208 0.5033874 0.5101290 0.5225616 0.5285197 0.5477472 0.5663626 0.6570045 0.7105059 0.7408323 0.7844613 0.8024983 0.8140212 0.8538571 0.9374813 1.0686221 1.1262054 1.1670202 1.1883710 1.2275803 1.2667741 1.3137052 1.3918106 1.4055260 1.4179611 1.4616597 1.4939722 1.5245047 1.5445893 1.5741687 1.5827907 1.6320923 1.6864254 1.7073525 1.7157866 1.7464567 1.7922115 1.7974550 1.8284082 1.8466109 1.8838201 1.9211642 1.9604331 1.9711739 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= 0.16667 0.27273 0.20000 1252 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141389 -6.5141117 -6.5141069 -6.5119907 -6.5119854 -6.5116714 -6.5116655 -6.5045780 -6.5045561 -6.5045409 -6.5044908 -5.7618936 -5.7618911 -3.3041171 -3.3041141 -3.2771917 -3.2771913 -3.2564761 -3.2564746 -1.5140022 -1.5137881 -1.5099662 -1.5092198 -1.5072168 -1.5071258 -1.5063315 -1.5058178 -1.5033821 -1.5029257 -1.5028780 -1.5025145 -1.5022659 -1.5021573 -1.5018707 -1.5016625 -1.4992176 -1.4985366 -1.4971614 -1.4965032 -0.2544485 -0.1567482 -0.0621958 -0.0242045 0.2498739 0.2807806 0.3632251 0.3831828 0.4378581 0.4512862 0.4661020 0.4884176 0.5000289 0.5098251 0.5219659 0.5249858 0.5478423 0.5671707 0.6494168 0.6924082 0.7407246 0.7717861 0.7921786 0.7938473 0.8506285 0.9397047 1.0525545 1.1011670 1.1546008 1.1852714 1.2134349 1.2452286 1.3103067 1.3852048 1.3916959 1.4444030 1.4625310 1.4933722 1.5283325 1.5524707 1.5748293 1.5972247 1.6618383 1.6921044 1.7044005 1.7204008 1.7595410 1.7882186 1.7988024 1.8343584 1.8651210 1.8982759 1.9136183 1.9788864 1.9880732 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 94 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)) : 0.190 2511.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.22222 1253 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141574 -6.5141457 -6.5141257 -6.5141233 -6.5119887 -6.5119849 -6.5116725 -6.5116653 -6.5045799 -6.5045545 -6.5045398 -6.5044914 -5.7618890 -5.7618866 -3.3041999 -3.3041971 -3.2771846 -3.2771829 -3.2564695 -3.2564681 -1.5135814 -1.5134066 -1.5101774 -1.5094990 -1.5067183 -1.5065627 -1.5063892 -1.5060049 -1.5035310 -1.5031380 -1.5030187 -1.5025084 -1.5024448 -1.5020249 -1.5017598 -1.5015607 -1.4991994 -1.4985163 -1.4971464 -1.4965544 -0.2446556 -0.1478882 -0.0539379 -0.0168478 0.2574962 0.2895394 0.3633539 0.3861870 0.4244674 0.4405836 0.4611289 0.4837885 0.4969228 0.5087253 0.5177797 0.5229781 0.5479873 0.5673271 0.6448831 0.6780413 0.7379789 0.7509834 0.7687995 0.7978776 0.8536482 0.9401907 1.0333818 1.0774610 1.1384913 1.1838833 1.2021720 1.2259774 1.3114818 1.3578649 1.3820666 1.4559998 1.4630404 1.4971829 1.5341930 1.5571830 1.5819523 1.6298102 1.6612417 1.6922379 1.7202638 1.7320812 1.7556716 1.7882194 1.8126426 1.8329695 1.8845381 1.9070572 1.9231991 1.9934229 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.24444 1254 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141664 -6.5141532 -6.5141363 -6.5141328 -6.5119893 -6.5119848 -6.5116705 -6.5116646 -6.5045786 -6.5045511 -6.5045370 -6.5044923 -5.7618841 -5.7618819 -3.3042840 -3.3042814 -3.2771766 -3.2771748 -3.2564623 -3.2564612 -1.5131860 -1.5130330 -1.5103731 -1.5097354 -1.5067682 -1.5062826 -1.5058891 -1.5057865 -1.5036867 -1.5033156 -1.5031945 -1.5026745 -1.5024187 -1.5019432 -1.5015932 -1.5013991 -1.4991553 -1.4984964 -1.4971085 -1.4965856 -0.2339031 -0.1382688 -0.0449951 -0.0090180 0.2654210 0.2987078 0.3589274 0.3904284 0.4051558 0.4330034 0.4577032 0.4794664 0.4940258 0.5058839 0.5117705 0.5212883 0.5480771 0.5667667 0.6425938 0.6678034 0.7235194 0.7408162 0.7503888 0.8033178 0.8585194 0.9375037 1.0139674 1.0563754 1.1186831 1.1793719 1.1960720 1.2123685 1.3129382 1.3322671 1.3679052 1.4449183 1.4618440 1.5025360 1.5419813 1.5784625 1.5882136 1.6374413 1.6754457 1.6883274 1.7311955 1.7375504 1.7694475 1.7845183 1.8146334 1.8582803 1.8915404 1.9055688 1.9580866 1.9915505 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 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 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.26667 1255 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141785 -6.5141593 -6.5141468 -6.5141451 -6.5119900 -6.5119863 -6.5116691 -6.5116653 -6.5045775 -6.5045481 -6.5045350 -6.5044936 -5.7618793 -5.7618772 -3.3043687 -3.3043659 -3.2771695 -3.2771671 -3.2564553 -3.2564540 -1.5127902 -1.5127052 -1.5105566 -1.5100008 -1.5069584 -1.5064286 -1.5053122 -1.5052023 -1.5038489 -1.5035060 -1.5034074 -1.5028473 -1.5023748 -1.5019028 -1.5013737 -1.5011956 -1.4991196 -1.4984829 -1.4970835 -1.4965922 -0.2222226 -0.1279758 -0.0354551 -0.0008616 0.2732126 0.3077050 0.3490292 0.3867943 0.3952435 0.4248099 0.4558295 0.4748854 0.4911897 0.5010836 0.5059505 0.5186555 0.5480229 0.5654889 0.6418592 0.6612758 0.7065889 0.7263215 0.7457212 0.8089065 0.8636995 0.9301314 0.9969721 1.0387499 1.0966331 1.1703560 1.1933731 1.2060496 1.2983343 1.3230451 1.3532920 1.4255385 1.4626649 1.5074515 1.5415115 1.5858389 1.6031534 1.6366534 1.6781439 1.7132734 1.7208738 1.7481360 1.7754003 1.7968100 1.8225752 1.8790082 1.9042760 1.9174306 1.9666068 1.9984312 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= 0.16667 0.27273 0.28889 1256 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141658 -6.5141538 -6.5141520 -6.5119883 -6.5119852 -6.5116676 -6.5116639 -6.5045766 -6.5045459 -6.5045322 -6.5044932 -5.7618745 -5.7618725 -3.3044526 -3.3044485 -3.2771616 -3.2771594 -3.2564484 -3.2564468 -1.5124462 -1.5123397 -1.5107023 -1.5101920 -1.5071052 -1.5065954 -1.5047112 -1.5045706 -1.5040037 -1.5036558 -1.5035876 -1.5030149 -1.5023132 -1.5018654 -1.5011156 -1.5009322 -1.4990721 -1.4984666 -1.4970877 -1.4965842 -0.2096553 -0.1171308 -0.0254367 0.0074295 0.2797539 0.3141524 0.3369435 0.3713792 0.3971409 0.4187935 0.4549947 0.4693837 0.4877084 0.4956288 0.5006597 0.5150906 0.5478086 0.5634971 0.6421797 0.6575289 0.6932785 0.7131053 0.7444359 0.8137550 0.8683484 0.9179922 0.9834661 1.0252963 1.0742447 1.1608342 1.1904525 1.2036647 1.2753672 1.3170987 1.3461693 1.4059451 1.4641412 1.5124736 1.5352028 1.5862583 1.5923600 1.6560418 1.6860744 1.6980662 1.7405785 1.7621635 1.7859670 1.7926556 1.8582424 1.8811445 1.9114689 1.9457086 1.9682941 1.9895294 1.9968511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.31111 1257 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141870 -6.5141774 -6.5141636 -6.5141584 -6.5119863 -6.5119832 -6.5116665 -6.5116625 -6.5045753 -6.5045401 -6.5045300 -6.5044918 -5.7618699 -5.7618680 -3.3045335 -3.3045288 -3.2771535 -3.2771519 -3.2564409 -3.2564400 -1.5121407 -1.5120014 -1.5108150 -1.5103786 -1.5072516 -1.5067965 -1.5043283 -1.5040943 -1.5039951 -1.5038005 -1.5036492 -1.5031566 -1.5022418 -1.5018278 -1.5008511 -1.5006706 -1.4990070 -1.4984362 -1.4970463 -1.4965756 -0.1962555 -0.1059063 -0.0151021 0.0156042 0.2813753 0.3112329 0.3346663 0.3568535 0.3943194 0.4182346 0.4546500 0.4625437 0.4818796 0.4920651 0.4960825 0.5110389 0.5474206 0.5608016 0.6431620 0.6553896 0.6846805 0.7039065 0.7431933 0.8164795 0.8719805 0.9034162 0.9725526 1.0163956 1.0530428 1.1540843 1.1842041 1.2006265 1.2570285 1.3033960 1.3460789 1.3922755 1.4627211 1.5151340 1.5286709 1.5673974 1.6000966 1.6503766 1.6785427 1.7143637 1.7493634 1.7661792 1.7898582 1.8292605 1.8639376 1.8913377 1.9268067 1.9484698 1.9778654 1.9838572 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.33333 1258 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141952 -6.5141843 -6.5141691 -6.5141680 -6.5119846 -6.5119818 -6.5116649 -6.5116609 -6.5045745 -6.5045354 -6.5045291 -6.5044914 -5.7618654 -5.7618638 -3.3046089 -3.3046060 -3.2771459 -3.2771449 -3.2564343 -3.2564341 -1.5118764 -1.5117296 -1.5109145 -1.5105546 -1.5073953 -1.5069629 -1.5043708 -1.5041237 -1.5039683 -1.5036793 -1.5032921 -1.5030838 -1.5022349 -1.5018004 -1.5005803 -1.5003775 -1.4989632 -1.4984427 -1.4969580 -1.4965848 -0.1820967 -0.0945526 -0.0046765 0.0233554 0.2721510 0.3074277 0.3355798 0.3479003 0.3893333 0.4201735 0.4536694 0.4553039 0.4748834 0.4904016 0.4922795 0.5072079 0.5468348 0.5574836 0.6445313 0.6539091 0.6807072 0.6986329 0.7417081 0.8151386 0.8747115 0.8893067 0.9632390 1.0118701 1.0344407 1.1502020 1.1745802 1.1913666 1.2485828 1.2869502 1.3439908 1.3896599 1.4553247 1.5103297 1.5279014 1.5532509 1.6081783 1.6372432 1.6711740 1.7068620 1.7586655 1.7892695 1.7994508 1.8500464 1.8720768 1.8911311 1.9349402 1.9669857 1.9748316 1.9932749 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.35556 1259 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5141937 -6.5141809 -6.5141757 -6.5119855 -6.5119817 -6.5116642 -6.5116626 -6.5045734 -6.5045349 -6.5045302 -6.5044907 -5.7618613 -5.7618599 -3.3046787 -3.3046771 -3.2771398 -3.2771386 -3.2564287 -3.2564282 -1.5117994 -1.5115126 -1.5110201 -1.5106911 -1.5075318 -1.5071163 -1.5045215 -1.5042360 -1.5041600 -1.5037796 -1.5028057 -1.5026954 -1.5021974 -1.5018121 -1.5003414 -1.5001373 -1.4989143 -1.4984662 -1.4968881 -1.4965934 -0.1672751 -0.0834418 0.0055265 0.0303451 0.2567519 0.3013846 0.3309158 0.3499612 0.3857351 0.4201799 0.4478889 0.4526218 0.4700934 0.4890311 0.4892482 0.5042911 0.5460403 0.5537247 0.6460965 0.6528630 0.6796916 0.6971981 0.7401097 0.8085138 0.8762321 0.8776980 0.9554779 1.0101073 1.0209914 1.1443559 1.1666921 1.1757217 1.2486367 1.2699723 1.3403950 1.3963332 1.4424571 1.4979077 1.5282548 1.5494206 1.6090935 1.6316452 1.6623761 1.6963916 1.7568885 1.7962204 1.8369287 1.8385597 1.8798395 1.9021457 1.9446533 1.9644410 1.9912504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.37778 1260 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142084 -6.5142025 -6.5141900 -6.5141877 -6.5119875 -6.5119850 -6.5116642 -6.5116584 -6.5045737 -6.5045327 -6.5045297 -6.5044895 -5.7618576 -5.7618565 -3.3047419 -3.3047405 -3.2771335 -3.2771330 -3.2564231 -3.2564227 -1.5117908 -1.5113930 -1.5111042 -1.5106869 -1.5076373 -1.5072643 -1.5046729 -1.5043831 -1.5042885 -1.5039454 -1.5023808 -1.5023405 -1.5020937 -1.5017948 -1.5001050 -1.4998862 -1.4988647 -1.4984613 -1.4968883 -1.4966150 -0.1519229 -0.0731303 0.0150787 0.0362951 0.2415817 0.2877608 0.3312515 0.3506811 0.3853434 0.4165660 0.4445659 0.4489417 0.4693636 0.4860919 0.4880087 0.5026006 0.5449838 0.5497960 0.6476907 0.6524604 0.6794538 0.6994344 0.7387883 0.7978324 0.8648054 0.8791250 0.9500889 1.0047800 1.0195626 1.1301833 1.1558107 1.1698494 1.2413649 1.2640026 1.3381987 1.4069939 1.4277869 1.4810598 1.5249685 1.5542676 1.6005495 1.6367798 1.6524596 1.6907161 1.7493583 1.8042927 1.8236125 1.8560529 1.8830443 1.9199955 1.9463114 1.9732673 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2396.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.40000 1261 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142011 -6.5141956 -6.5141893 -6.5119856 -6.5119827 -6.5116604 -6.5116562 -6.5045727 -6.5045307 -6.5045266 -6.5044858 -5.7618543 -5.7618534 -3.3047958 -3.3047944 -3.2771281 -3.2771276 -3.2564180 -3.2564178 -1.5118203 -1.5114126 -1.5109824 -1.5105451 -1.5076819 -1.5073357 -1.5047376 -1.5044944 -1.5043755 -1.5040278 -1.5022299 -1.5019729 -1.5018324 -1.5017299 -1.4998133 -1.4996627 -1.4988094 -1.4984669 -1.4968378 -1.4965743 -0.1362216 -0.0644313 0.0234394 0.0411360 0.2289474 0.2720360 0.3309761 0.3490625 0.3864070 0.4128453 0.4422187 0.4468959 0.4712580 0.4832953 0.4866769 0.5018399 0.5435078 0.5461472 0.6491810 0.6527189 0.6790897 0.7039898 0.7384003 0.7858276 0.8525270 0.8788052 0.9485235 0.9999380 1.0256884 1.1118872 1.1376315 1.1773483 1.2217625 1.2720526 1.3365947 1.4122720 1.4204840 1.4651271 1.5159005 1.5638090 1.5906484 1.6338915 1.6560392 1.6872273 1.7385885 1.8055766 1.8166546 1.8505955 1.8931992 1.9322382 1.9462051 1.9904062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.42222 1262 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142200 -6.5142127 -6.5142056 -6.5141985 -6.5119862 -6.5119825 -6.5116608 -6.5116579 -6.5045730 -6.5045315 -6.5045259 -6.5044865 -5.7618518 -5.7618510 -3.3048417 -3.3048404 -3.2771239 -3.2771235 -3.2564145 -3.2564143 -1.5118786 -1.5115304 -1.5108839 -1.5104766 -1.5077679 -1.5075066 -1.5048452 -1.5046367 -1.5044912 -1.5042259 -1.5022017 -1.5018581 -1.5015768 -1.5015170 -1.4996414 -1.4995203 -1.4987613 -1.4984875 -1.4968133 -1.4965946 -0.1204259 -0.0584489 0.0301312 0.0450497 0.2195528 0.2575524 0.3272160 0.3463164 0.3869530 0.4121344 0.4402359 0.4474976 0.4738915 0.4806222 0.4854294 0.5013649 0.5412181 0.5435784 0.6504501 0.6534143 0.6787034 0.7084873 0.7399992 0.7749166 0.8397173 0.8753314 0.9516220 0.9994178 1.0336846 1.0931239 1.1211400 1.1877568 1.2006764 1.2824943 1.3336296 1.4025632 1.4263442 1.4580774 1.5021663 1.5753368 1.5776802 1.6316781 1.6648107 1.6854597 1.7261565 1.7918311 1.8216285 1.8480187 1.8958763 1.9196313 1.9655023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.44444 1263 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142161 -6.5142053 -6.5142008 -6.5119867 -6.5119814 -6.5116586 -6.5116564 -6.5045722 -6.5045298 -6.5045233 -6.5044835 -5.7618497 -5.7618491 -3.3048757 -3.3048745 -3.2771204 -3.2771201 -3.2564110 -3.2564107 -1.5118804 -1.5116321 -1.5107808 -1.5104033 -1.5077503 -1.5075715 -1.5049247 -1.5046928 -1.5045490 -1.5042271 -1.5021704 -1.5018057 -1.5013509 -1.5012824 -1.4994787 -1.4993888 -1.4987029 -1.4984427 -1.4967830 -1.4966343 -0.1048969 -0.0563756 0.0351742 0.0480939 0.2132394 0.2459017 0.3223155 0.3411701 0.3890262 0.4117135 0.4412285 0.4487304 0.4754499 0.4789051 0.4844746 0.5006436 0.5388555 0.5418824 0.6514639 0.6542624 0.6785088 0.7107596 0.7445465 0.7666415 0.8270216 0.8699037 0.9582359 1.0029846 1.0401446 1.0760482 1.1087868 1.1804995 1.1991450 1.2913302 1.3304382 1.3921120 1.4266363 1.4662377 1.4862760 1.5597370 1.5894297 1.6345801 1.6658790 1.6914014 1.7137502 1.7756645 1.8265008 1.8505361 1.8926833 1.9102848 1.9776421 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.27273 0.46667 1264 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142246 -6.5142081 -6.5142042 -6.5119866 -6.5119813 -6.5116589 -6.5116579 -6.5045722 -6.5045298 -6.5045245 -6.5044834 -5.7618483 -5.7618479 -3.3048993 -3.3048984 -3.2771183 -3.2771180 -3.2564092 -3.2564089 -1.5119083 -1.5117024 -1.5107247 -1.5103512 -1.5078315 -1.5076648 -1.5049746 -1.5047646 -1.5046210 -1.5043046 -1.5021592 -1.5017910 -1.5011953 -1.5011205 -1.4993790 -1.4993270 -1.4986654 -1.4984604 -1.4967581 -1.4966492 -0.0901544 -0.0589752 0.0390226 0.0499182 0.2093929 0.2379942 0.3187092 0.3348693 0.3930683 0.4093650 0.4444847 0.4500635 0.4737915 0.4797529 0.4840352 0.4995349 0.5374199 0.5404886 0.6521813 0.6549783 0.6785493 0.7106487 0.7511351 0.7615276 0.8157183 0.8647478 0.9657425 1.0099086 1.0397162 1.0637974 1.1034191 1.1629446 1.2096009 1.2938866 1.3329958 1.3786440 1.4310291 1.4699396 1.4813521 1.5410436 1.6034535 1.6360492 1.6638931 1.6948456 1.7107024 1.7587445 1.8325762 1.8525924 1.8856621 1.9068897 1.9850828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.27273 0.48889 1265 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142257 -6.5142237 -6.5142077 -6.5142026 -6.5119846 -6.5119805 -6.5116594 -6.5116566 -6.5045710 -6.5045281 -6.5045225 -6.5044830 -5.7618475 -5.7618473 -3.3049107 -3.3049103 -3.2771173 -3.2771169 -3.2564080 -3.2564076 -1.5119026 -1.5116965 -1.5106844 -1.5103266 -1.5078098 -1.5077228 -1.5049854 -1.5047258 -1.5046162 -1.5043206 -1.5021167 -1.5017457 -1.5011020 -1.5010288 -1.4993112 -1.4992893 -1.4986466 -1.4984610 -1.4967283 -1.4966520 -0.0769563 -0.0660701 0.0414978 0.0504626 0.2075264 0.2341093 0.3171958 0.3304236 0.3972665 0.4061146 0.4469748 0.4513331 0.4718863 0.4804823 0.4841699 0.4985698 0.5369421 0.5395613 0.6525596 0.6553804 0.6786809 0.7098603 0.7565312 0.7591746 0.8083206 0.8616910 0.9708974 1.0194758 1.0306927 1.0585591 1.1042280 1.1513451 1.2163385 1.2917203 1.3417748 1.3653061 1.4408885 1.4546979 1.4969607 1.5238478 1.6172376 1.6293867 1.6677274 1.6858219 1.7238591 1.7422313 1.8401650 1.8492923 1.8820038 1.9057730 1.9900072 1.9973345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.00000 1266 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140915 -6.5140532 -6.5140473 -6.5119919 -6.5119862 -6.5116757 -6.5116728 -6.5045784 -6.5045694 -6.5045514 -6.5044907 -5.7619173 -5.7619146 -3.3036985 -3.3036931 -3.2772311 -3.2772305 -3.2565118 -3.2565083 -1.5162889 -1.5159803 -1.5102331 -1.5101389 -1.5087050 -1.5080986 -1.5054367 -1.5048991 -1.5035674 -1.5032207 -1.5027219 -1.5022735 -1.5018105 -1.5016089 -1.5014453 -1.5011933 -1.4992631 -1.4987748 -1.4972825 -1.4965466 -0.2902797 -0.2085482 -0.0948480 -0.0588498 0.2166207 0.2466514 0.3405253 0.3839686 0.4405739 0.4952729 0.4979411 0.5035826 0.5056252 0.5151926 0.5292904 0.5381578 0.5485462 0.5561909 0.7255644 0.7620770 0.7872341 0.7973782 0.8925595 0.9017714 1.0166131 1.0367028 1.0756681 1.1274470 1.1515938 1.1865121 1.2763063 1.3006985 1.3676127 1.3959655 1.4173049 1.4309629 1.4562838 1.4675445 1.4966743 1.5487694 1.5505579 1.5576062 1.6078739 1.6280187 1.6432607 1.6737235 1.7036164 1.7334080 1.7353638 1.7998955 1.8502364 1.8566687 1.8629143 1.8708258 1.9449859 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)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.088 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.02222 1267 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140904 -6.5140521 -6.5140473 -6.5119913 -6.5119830 -6.5116722 -6.5116705 -6.5045769 -6.5045675 -6.5045494 -6.5044901 -5.7619169 -5.7619143 -3.3037041 -3.3036990 -3.2772305 -3.2772295 -3.2565111 -3.2565076 -1.5162490 -1.5158963 -1.5101808 -1.5101042 -1.5087185 -1.5080709 -1.5054078 -1.5049076 -1.5035366 -1.5031810 -1.5026938 -1.5022612 -1.5018186 -1.5016094 -1.5014234 -1.5011880 -1.4992544 -1.4987479 -1.4972481 -1.4965348 -0.2897544 -0.2080495 -0.0943883 -0.0584177 0.2170829 0.2471557 0.3409584 0.3841014 0.4404897 0.4946736 0.4972749 0.5036547 0.5062809 0.5149618 0.5295785 0.5380941 0.5485787 0.5562167 0.7256299 0.7615696 0.7873907 0.7934234 0.8849908 0.9044666 1.0091773 1.0302982 1.0771143 1.1292416 1.1566950 1.1928965 1.2764909 1.3050071 1.3629075 1.3951695 1.4071273 1.4289549 1.4518518 1.4821415 1.4967365 1.5316462 1.5631718 1.5644684 1.6075378 1.6219028 1.6479380 1.6762518 1.7050836 1.7269974 1.7523237 1.7923828 1.8291169 1.8532075 1.8701557 1.8947318 1.9481669 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.04444 1268 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140989 -6.5140551 -6.5140525 -6.5119917 -6.5119875 -6.5116723 -6.5116708 -6.5045785 -6.5045676 -6.5045503 -6.5044913 -5.7619160 -5.7619133 -3.3037228 -3.3037167 -3.2772290 -3.2772282 -3.2565100 -3.2565064 -1.5161658 -1.5158559 -1.5100447 -1.5100356 -1.5088042 -1.5081778 -1.5054529 -1.5049632 -1.5035351 -1.5031655 -1.5027065 -1.5022647 -1.5019057 -1.5016760 -1.5014854 -1.5012509 -1.4992544 -1.4987454 -1.4972772 -1.4965627 -0.2881793 -0.2065552 -0.0930112 -0.0571246 0.2184651 0.2486641 0.3422523 0.3844811 0.4402419 0.4921004 0.4973310 0.5026558 0.5080183 0.5144629 0.5303466 0.5377437 0.5486274 0.5563515 0.7257778 0.7588142 0.7829136 0.7887367 0.8686646 0.9075326 0.9897797 1.0132464 1.0798406 1.1324523 1.1725940 1.2094145 1.2767012 1.3144658 1.3441020 1.3839017 1.4056026 1.4275384 1.4546820 1.4770901 1.4959538 1.5345259 1.5698779 1.5776144 1.5996750 1.6160280 1.6639332 1.6783366 1.7030868 1.7405949 1.7666464 1.7815372 1.7999406 1.8555279 1.8864853 1.9199690 1.9518882 1.9785510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.06667 1269 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140990 -6.5140609 -6.5140601 -6.5119920 -6.5119887 -6.5116736 -6.5116716 -6.5045796 -6.5045672 -6.5045511 -6.5044919 -5.7619144 -5.7619118 -3.3037521 -3.3037456 -3.2772263 -3.2772255 -3.2565081 -3.2565039 -1.5160217 -1.5156651 -1.5098444 -1.5098228 -1.5089181 -1.5082606 -1.5055327 -1.5050572 -1.5034984 -1.5031037 -1.5027154 -1.5022693 -1.5019475 -1.5018469 -1.5015467 -1.5013103 -1.4992731 -1.4987365 -1.4972791 -1.4965615 -0.2855561 -0.2040684 -0.0907210 -0.0549764 0.2207583 0.2511672 0.3443952 0.3850588 0.4398504 0.4885469 0.4976120 0.5013339 0.5089795 0.5145081 0.5313689 0.5366811 0.5485919 0.5567793 0.7258299 0.7490697 0.7744387 0.7897276 0.8476609 0.9101609 0.9632951 0.9892110 1.0821687 1.1353056 1.1975380 1.2294682 1.2760624 1.3096665 1.3288900 1.3678343 1.4142571 1.4359280 1.4534542 1.4646666 1.4858673 1.5458886 1.5799729 1.5826717 1.5911954 1.6252331 1.6725491 1.6858473 1.7089464 1.7504616 1.7575648 1.7775082 1.8037760 1.8582850 1.9081944 1.9296277 1.9476942 1.9569051 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)) : 0.170 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= 0.16667 0.31818 0.08889 1270 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141130 -6.5141032 -6.5140668 -6.5140642 -6.5119907 -6.5119873 -6.5116735 -6.5116699 -6.5045802 -6.5045644 -6.5045487 -6.5044927 -5.7619121 -5.7619096 -3.3037911 -3.3037856 -3.2772222 -3.2772222 -3.2565040 -3.2565010 -1.5158024 -1.5154457 -1.5095515 -1.5095278 -1.5090046 -1.5083721 -1.5055943 -1.5051582 -1.5034348 -1.5030420 -1.5027333 -1.5022765 -1.5020520 -1.5018861 -1.5015881 -1.5013844 -1.4992435 -1.4986840 -1.4972180 -1.4965643 -0.2818878 -0.2005951 -0.0875251 -0.0519843 0.2239458 0.2546486 0.3473623 0.3857471 0.4393404 0.4846384 0.4960282 0.5015484 0.5081322 0.5157877 0.5323416 0.5342968 0.5483600 0.5576906 0.7238524 0.7331410 0.7698118 0.7909851 0.8259496 0.9123554 0.9333710 0.9613107 1.0836010 1.1378382 1.2243852 1.2429645 1.2735340 1.2862066 1.3267275 1.3601030 1.4228195 1.4351753 1.4455456 1.4703337 1.4849399 1.5427431 1.5697603 1.5850102 1.6100810 1.6431205 1.6704291 1.6907263 1.7205678 1.7473150 1.7571780 1.7763171 1.8345055 1.8613451 1.9102043 1.9188707 1.9474065 1.9637854 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 96 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= 0.16667 0.31818 0.11111 1271 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141129 -6.5140772 -6.5140756 -6.5119899 -6.5119891 -6.5116725 -6.5116686 -6.5045817 -6.5045631 -6.5045466 -6.5044926 -5.7619093 -5.7619068 -3.3038408 -3.3038359 -3.2772176 -3.2772173 -3.2565000 -3.2564969 -1.5155176 -1.5152148 -1.5092847 -1.5091953 -1.5091521 -1.5085478 -1.5057131 -1.5052531 -1.5033349 -1.5030036 -1.5027254 -1.5023188 -1.5021528 -1.5019287 -1.5017038 -1.5014974 -1.4992475 -1.4986522 -1.4971891 -1.4965867 -0.2771793 -0.1961441 -0.0834358 -0.0481654 0.2280024 0.2590798 0.3511168 0.3864166 0.4387214 0.4804782 0.4926884 0.5025975 0.5064646 0.5174985 0.5299633 0.5329714 0.5479627 0.5591223 0.7080450 0.7284273 0.7623759 0.7917615 0.8098326 0.9001825 0.9142225 0.9336978 1.0838375 1.1400632 1.2205596 1.2530438 1.2605942 1.2909570 1.3214869 1.3609013 1.4122797 1.4358580 1.4541230 1.4636695 1.5083048 1.5368177 1.5620868 1.5891661 1.6173373 1.6475163 1.6773601 1.6999610 1.7242302 1.7490495 1.7688155 1.7881858 1.8541390 1.8700566 1.8918588 1.9108959 1.9616602 1.9805745 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.13333 1272 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141183 -6.5140831 -6.5140796 -6.5119884 -6.5119877 -6.5116711 -6.5116670 -6.5045791 -6.5045617 -6.5045430 -6.5044936 -5.7619058 -5.7619035 -3.3038982 -3.3038949 -3.2772119 -3.2772116 -3.2564941 -3.2564922 -1.5151657 -1.5148693 -1.5093582 -1.5088165 -1.5087369 -1.5086349 -1.5058073 -1.5053680 -1.5032262 -1.5029718 -1.5026795 -1.5023302 -1.5022897 -1.5019566 -1.5018136 -1.5015707 -1.4992373 -1.4986006 -1.4971618 -1.4965802 -0.2714372 -0.1907274 -0.0784696 -0.0435434 0.2328924 0.2644239 0.3556054 0.3868887 0.4379828 0.4759995 0.4882614 0.5014096 0.5063216 0.5186486 0.5239985 0.5327479 0.5475452 0.5609028 0.6889943 0.7270914 0.7478073 0.7922890 0.8039821 0.8688446 0.8957637 0.9244824 1.0822772 1.1413955 1.1958794 1.2297379 1.2623788 1.3084187 1.3227517 1.3623355 1.4103302 1.4359706 1.4408138 1.4804082 1.5253805 1.5422650 1.5618228 1.5916353 1.6060103 1.6473004 1.6852448 1.7271683 1.7285999 1.7523654 1.7818611 1.7994883 1.8527284 1.8694345 1.8919249 1.9330003 1.9594944 1.9922965 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2501.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.15556 1273 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141257 -6.5140913 -6.5140873 -6.5119879 -6.5119854 -6.5116729 -6.5116673 -6.5045788 -6.5045597 -6.5045412 -6.5044948 -5.7619021 -5.7618997 -3.3039650 -3.3039617 -3.2772058 -3.2772055 -3.2564889 -3.2564865 -1.5148185 -1.5145393 -1.5095071 -1.5088695 -1.5082933 -1.5082200 -1.5059552 -1.5055627 -1.5031951 -1.5029694 -1.5026220 -1.5024464 -1.5023203 -1.5020236 -1.5018876 -1.5016417 -1.4992149 -1.4986034 -1.4971252 -1.4966092 -0.2646701 -0.1843623 -0.0726487 -0.0381514 0.2385669 0.2706263 0.3607429 0.3869063 0.4370122 0.4707855 0.4824684 0.4973634 0.5070602 0.5152439 0.5215704 0.5312111 0.5472788 0.5627885 0.6727970 0.7187969 0.7360697 0.7941207 0.8024383 0.8383955 0.8681084 0.9268313 1.0778474 1.1389866 1.1713310 1.2071606 1.2502029 1.2921659 1.3556964 1.3622649 1.4137759 1.4146476 1.4560345 1.4926049 1.5296960 1.5551511 1.5649063 1.5824586 1.6066153 1.6598236 1.6919180 1.7300651 1.7454395 1.7668151 1.7903897 1.8014356 1.8409143 1.8774224 1.9134051 1.9465495 1.9736716 1.9896061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.17778 1274 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141318 -6.5141005 -6.5140969 -6.5119878 -6.5119846 -6.5116727 -6.5116673 -6.5045777 -6.5045566 -6.5045393 -6.5044959 -5.7618979 -5.7618957 -3.3040380 -3.3040356 -3.2771990 -3.2771985 -3.2564828 -3.2564803 -1.5143749 -1.5141785 -1.5096995 -1.5090557 -1.5077433 -1.5076845 -1.5061182 -1.5057001 -1.5032536 -1.5029275 -1.5026999 -1.5024970 -1.5022832 -1.5021416 -1.5018681 -1.5016763 -1.4992142 -1.4985907 -1.4971006 -1.4965668 -0.2568899 -0.1770711 -0.0660030 -0.0320339 0.2449583 0.2776104 0.3663821 0.3861657 0.4354373 0.4634611 0.4751868 0.4915238 0.5048610 0.5121076 0.5220526 0.5280332 0.5472463 0.5645534 0.6605523 0.7014590 0.7339536 0.7937552 0.7985826 0.8125121 0.8457006 0.9300418 1.0691976 1.1244249 1.1582463 1.1891484 1.2302865 1.2735951 1.3505034 1.3828092 1.4048319 1.4159717 1.4743839 1.5036137 1.5254845 1.5618933 1.5642498 1.5755059 1.6326130 1.6732513 1.7018258 1.7316767 1.7452416 1.7802282 1.7882237 1.8078055 1.8447783 1.8953037 1.9355540 1.9495295 1.9774951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.20000 1275 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141393 -6.5141097 -6.5141072 -6.5119868 -6.5119821 -6.5116720 -6.5116641 -6.5045769 -6.5045539 -6.5045371 -6.5044939 -5.7618934 -5.7618913 -3.3041168 -3.3041144 -3.2771914 -3.2771905 -3.2564763 -3.2564741 -1.5139862 -1.5137974 -1.5099017 -1.5092882 -1.5071743 -1.5070788 -1.5062749 -1.5058699 -1.5033748 -1.5029290 -1.5028951 -1.5025042 -1.5022874 -1.5021436 -1.5018047 -1.5016244 -1.4991711 -1.4985510 -1.4970675 -1.4965662 -0.2481115 -0.1688840 -0.0585722 -0.0252508 0.2519676 0.2852581 0.3721130 0.3843944 0.4319578 0.4520322 0.4682160 0.4853090 0.5007949 0.5117244 0.5212966 0.5240668 0.5473842 0.5660120 0.6522004 0.6850563 0.7334853 0.7752712 0.7871328 0.8056568 0.8362000 0.9327156 1.0556629 1.1009278 1.1525830 1.1777905 1.2090666 1.2524553 1.3478219 1.3583033 1.4100144 1.4347568 1.4822577 1.5024766 1.5332212 1.5567723 1.5733897 1.5899990 1.6524496 1.6881928 1.7021690 1.7363182 1.7550377 1.7746668 1.7866535 1.8137034 1.8745295 1.9114994 1.9303902 1.9724110 1.9927185 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 93 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.22222 1276 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141575 -6.5141493 -6.5141263 -6.5141248 -6.5119892 -6.5119837 -6.5116716 -6.5116645 -6.5045776 -6.5045524 -6.5045355 -6.5044960 -5.7618888 -5.7618868 -3.3042002 -3.3041973 -3.2771840 -3.2771829 -3.2564696 -3.2564675 -1.5135932 -1.5134266 -1.5101365 -1.5095844 -1.5067066 -1.5065659 -1.5063495 -1.5060351 -1.5035351 -1.5031371 -1.5030851 -1.5025728 -1.5023931 -1.5020190 -1.5017112 -1.5015646 -1.4991412 -1.4985355 -1.4970538 -1.4966082 -0.2383549 -0.1598418 -0.0504093 -0.0178827 0.2594433 0.2933767 0.3752754 0.3831942 0.4224665 0.4406346 0.4627223 0.4798343 0.4971689 0.5106414 0.5160653 0.5226127 0.5475468 0.5670426 0.6470629 0.6723048 0.7311583 0.7547013 0.7651063 0.8101519 0.8367183 0.9338186 1.0383744 1.0772220 1.1427333 1.1729926 1.1922681 1.2307229 1.3256063 1.3545342 1.4016903 1.4357519 1.4835588 1.5079624 1.5471495 1.5579666 1.5842278 1.6220629 1.6436212 1.6947334 1.7213926 1.7374197 1.7474065 1.7829316 1.8080429 1.8171058 1.9026279 1.9138032 1.9341254 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 93 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= 0.16667 0.31818 0.24444 1277 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141659 -6.5141537 -6.5141362 -6.5141330 -6.5119882 -6.5119848 -6.5116695 -6.5116654 -6.5045761 -6.5045480 -6.5045342 -6.5044973 -5.7618839 -5.7618821 -3.3042836 -3.3042817 -3.2771768 -3.2771749 -3.2564617 -3.2564609 -1.5131734 -1.5130418 -1.5103248 -1.5097957 -1.5067294 -1.5063238 -1.5058837 -1.5057785 -1.5036795 -1.5033174 -1.5032330 -1.5027273 -1.5023570 -1.5019340 -1.5015561 -1.5013992 -1.4991103 -1.4985303 -1.4970276 -1.4966121 -0.2276457 -0.1499986 -0.0415846 -0.0100368 0.2671286 0.3016055 0.3694657 0.3873292 0.4061325 0.4331553 0.4587043 0.4751089 0.4939054 0.5078710 0.5096204 0.5210114 0.5476111 0.5675869 0.6443168 0.6635686 0.7209478 0.7425960 0.7452719 0.8154035 0.8410373 0.9320344 1.0199605 1.0558346 1.1258024 1.1708468 1.1832517 1.2110923 1.2982018 1.3568113 1.3875509 1.4200857 1.4835192 1.5138395 1.5536188 1.5756632 1.5987223 1.6243795 1.6648079 1.6898132 1.7170734 1.7388609 1.7732049 1.7868704 1.8181177 1.8494410 1.8999605 1.9149292 1.9685372 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 93 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 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.26667 1278 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141594 -6.5141479 -6.5141432 -6.5119899 -6.5119845 -6.5116685 -6.5116647 -6.5045763 -6.5045474 -6.5045319 -6.5044967 -5.7618791 -5.7618773 -3.3043684 -3.3043662 -3.2771689 -3.2771672 -3.2564548 -3.2564540 -1.5127676 -1.5126489 -1.5105163 -1.5100562 -1.5068835 -1.5064694 -1.5052945 -1.5051726 -1.5038501 -1.5035208 -1.5034130 -1.5029004 -1.5023102 -1.5018810 -1.5013417 -1.5011694 -1.4990716 -1.4985164 -1.4970434 -1.4966190 -0.2160170 -0.1394293 -0.0321935 -0.0018585 0.2745071 0.3090996 0.3579062 0.3864363 0.3949765 0.4266581 0.4563106 0.4707567 0.4908016 0.5031216 0.5035758 0.5182803 0.5475459 0.5675850 0.6432529 0.6583016 0.7057304 0.7248115 0.7427767 0.8201382 0.8469176 0.9259509 1.0031171 1.0378133 1.1047150 1.1663675 1.1799547 1.1968131 1.2727163 1.3519998 1.3722782 1.4058551 1.4835385 1.5187403 1.5466633 1.5861483 1.6058749 1.6347468 1.6789819 1.6971808 1.7161597 1.7486997 1.7752614 1.8195489 1.8263626 1.8693735 1.9120920 1.9199425 1.9822096 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 93 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 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.28889 1279 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141680 -6.5141547 -6.5141524 -6.5119878 -6.5119850 -6.5116680 -6.5116636 -6.5045754 -6.5045452 -6.5045304 -6.5044962 -5.7618744 -5.7618727 -3.3044524 -3.3044490 -3.2771611 -3.2771596 -3.2564477 -3.2564472 -1.5124328 -1.5123417 -1.5106747 -1.5102565 -1.5070630 -1.5066511 -1.5047017 -1.5045776 -1.5040212 -1.5037213 -1.5035656 -1.5030666 -1.5022509 -1.5018536 -1.5011008 -1.5009438 -1.4990232 -1.4985149 -1.4970165 -1.4966116 -0.2035135 -0.1282377 -0.0223651 0.0064604 0.2802970 0.3133913 0.3456541 0.3706199 0.3983140 0.4215841 0.4551830 0.4662116 0.4874913 0.4969255 0.4984256 0.5144876 0.5473337 0.5669360 0.6433216 0.6555308 0.6926603 0.7105934 0.7428684 0.8232566 0.8536465 0.9152079 0.9893057 1.0238313 1.0826144 1.1579930 1.1766436 1.1903465 1.2512831 1.3330022 1.3594973 1.4027438 1.4818040 1.5223588 1.5372791 1.5738788 1.6128373 1.6490575 1.6810886 1.6972688 1.7458207 1.7699780 1.7734234 1.8221673 1.8632595 1.8719098 1.9214650 1.9486539 1.9741023 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.31111 1280 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141887 -6.5141777 -6.5141663 -6.5141610 -6.5119863 -6.5119839 -6.5116665 -6.5116623 -6.5045730 -6.5045424 -6.5045280 -6.5044955 -5.7618697 -5.7618682 -3.3045331 -3.3045299 -3.2771535 -3.2771519 -3.2564410 -3.2564403 -1.5121333 -1.5120088 -1.5108206 -1.5104537 -1.5072068 -1.5068334 -1.5043464 -1.5040790 -1.5040274 -1.5038862 -1.5036282 -1.5032400 -1.5022010 -1.5018259 -1.5008381 -1.5006867 -1.4989754 -1.4985020 -1.4969350 -1.4966219 -0.1901923 -0.1165706 -0.0122781 0.0146679 0.2809123 0.3107074 0.3403023 0.3558116 0.3992891 0.4197523 0.4547063 0.4609715 0.4826070 0.4915926 0.4941682 0.5101468 0.5469784 0.5655291 0.6441079 0.6541298 0.6836281 0.7007841 0.7434311 0.8234556 0.8608013 0.9015151 0.9784111 1.0140716 1.0610891 1.1490140 1.1686701 1.1885081 1.2368887 1.3079277 1.3463773 1.4087828 1.4748813 1.5187194 1.5311165 1.5631664 1.6218836 1.6409315 1.6747232 1.7238670 1.7564643 1.7710558 1.8109644 1.8320181 1.8620376 1.8964060 1.9326593 1.9521464 1.9849156 1.9931258 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.33333 1281 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141942 -6.5141848 -6.5141694 -6.5141690 -6.5119851 -6.5119828 -6.5116656 -6.5116598 -6.5045708 -6.5045396 -6.5045252 -6.5044932 -5.7618653 -5.7618639 -3.3046087 -3.3046061 -3.2771459 -3.2771449 -3.2564340 -3.2564337 -1.5118709 -1.5117283 -1.5109515 -1.5106041 -1.5073505 -1.5069969 -1.5043984 -1.5040827 -1.5040004 -1.5037169 -1.5032814 -1.5031094 -1.5021516 -1.5017827 -1.5005679 -1.5004151 -1.4989163 -1.4984681 -1.4969050 -1.4966165 -0.1761307 -0.1046388 -0.0021806 0.0224510 0.2717465 0.3050405 0.3364209 0.3497490 0.3973646 0.4203753 0.4538708 0.4554265 0.4760711 0.4888586 0.4906115 0.5060561 0.5464634 0.5633359 0.6453340 0.6532087 0.6786374 0.6952385 0.7441749 0.8195984 0.8672607 0.8881622 0.9698591 1.0083508 1.0410256 1.1397436 1.1587808 1.1846850 1.2319449 1.2813752 1.3356948 1.4182367 1.4615498 1.5045253 1.5302177 1.5614755 1.6196426 1.6408360 1.6731656 1.7293953 1.7492605 1.8054715 1.8279427 1.8567008 1.8635293 1.8991545 1.9377106 1.9642835 1.9773759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.35556 1282 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142010 -6.5141933 -6.5141808 -6.5141767 -6.5119858 -6.5119829 -6.5116625 -6.5116588 -6.5045716 -6.5045393 -6.5045230 -6.5044905 -5.7618612 -5.7618600 -3.3046789 -3.3046770 -3.2771390 -3.2771388 -3.2564283 -3.2564280 -1.5117610 -1.5114601 -1.5110584 -1.5107347 -1.5074821 -1.5071225 -1.5045387 -1.5042489 -1.5041469 -1.5038170 -1.5027987 -1.5027080 -1.5021123 -1.5017952 -1.5002830 -1.5001205 -1.4988744 -1.4985037 -1.4968789 -1.4965841 -0.1614339 -0.0927554 0.0075775 0.0294525 0.2567325 0.2945181 0.3339127 0.3506645 0.3950880 0.4202093 0.4495416 0.4527606 0.4715355 0.4870409 0.4877759 0.5029849 0.5457773 0.5604443 0.6467794 0.6525556 0.6762846 0.6936818 0.7451267 0.8114760 0.8669121 0.8823301 0.9633209 1.0066404 1.0232777 1.1252355 1.1545375 1.1766879 1.2349553 1.2548642 1.3290368 1.4265824 1.4458025 1.4878605 1.5269923 1.5663506 1.6109007 1.6506791 1.6732809 1.7185275 1.7469849 1.8316156 1.8448105 1.8552484 1.8792878 1.9060651 1.9385600 1.9592048 1.9946951 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.37778 1283 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142042 -6.5142012 -6.5141900 -6.5141827 -6.5119859 -6.5119844 -6.5116616 -6.5116582 -6.5045715 -6.5045393 -6.5045205 -6.5044907 -5.7618574 -5.7618565 -3.3047412 -3.3047404 -3.2771331 -3.2771330 -3.2564235 -3.2564227 -1.5117469 -1.5113004 -1.5111402 -1.5107233 -1.5075804 -1.5072528 -1.5046678 -1.5043988 -1.5042591 -1.5039463 -1.5023549 -1.5023427 -1.5020684 -1.5017742 -1.5000327 -1.4998636 -1.4988310 -1.4985160 -1.4968572 -1.4965917 -0.1462449 -0.0813914 0.0165118 0.0353566 0.2415168 0.2791329 0.3355626 0.3500182 0.3937022 0.4182025 0.4462453 0.4495090 0.4711326 0.4842859 0.4864167 0.5012537 0.5449159 0.5570279 0.6482680 0.6524003 0.6750212 0.6953514 0.7464459 0.8003297 0.8573387 0.8856686 0.9589122 1.0075490 1.0103055 1.1066895 1.1540721 1.1681612 1.2276669 1.2438560 1.3260666 1.4190754 1.4413250 1.4751565 1.5182869 1.5750426 1.6068489 1.6580627 1.6749942 1.7067083 1.7441658 1.8338834 1.8444813 1.8696669 1.8828597 1.9232053 1.9331346 1.9719831 1.9964898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.40000 1284 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142133 -6.5142091 -6.5141969 -6.5141905 -6.5119870 -6.5119856 -6.5116610 -6.5116586 -6.5045726 -6.5045388 -6.5045202 -6.5044884 -5.7618543 -5.7618535 -3.3047965 -3.3047950 -3.2771281 -3.2771278 -3.2564186 -3.2564182 -1.5117878 -1.5114038 -1.5110446 -1.5106226 -1.5076734 -1.5073982 -1.5047983 -1.5045600 -1.5043888 -1.5041046 -1.5022040 -1.5019909 -1.5018529 -1.5017162 -1.4998032 -1.4996842 -1.4987898 -1.4984778 -1.4968439 -1.4966141 -0.1307634 -0.0712556 0.0240087 0.0400296 0.2285013 0.2631989 0.3354493 0.3479435 0.3921942 0.4168326 0.4439302 0.4475203 0.4733366 0.4814790 0.4854330 0.5006057 0.5439192 0.5533030 0.6496819 0.6527956 0.6742638 0.6987634 0.7482969 0.7882586 0.8468518 0.8879851 0.9573841 0.9984259 1.0152246 1.0878256 1.1451911 1.1699715 1.2026934 1.2539803 1.3251737 1.4013796 1.4364304 1.4757463 1.5050463 1.5861646 1.6060467 1.6562150 1.6802664 1.7018583 1.7386938 1.8230593 1.8468774 1.8671256 1.8883253 1.9211248 1.9478386 1.9850776 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2529.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.42222 1285 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142178 -6.5142103 -6.5141984 -6.5141976 -6.5119863 -6.5119826 -6.5116584 -6.5116576 -6.5045721 -6.5045382 -6.5045173 -6.5044862 -5.7618516 -5.7618510 -3.3048408 -3.3048399 -3.2771239 -3.2771233 -3.2564146 -3.2564140 -1.5118098 -1.5115063 -1.5109041 -1.5105089 -1.5076823 -1.5074873 -1.5048747 -1.5046779 -1.5044526 -1.5041484 -1.5021451 -1.5018287 -1.5015831 -1.5015149 -1.4996079 -1.4995102 -1.4987319 -1.4984735 -1.4968050 -1.4966243 -0.1152722 -0.0633698 0.0295579 0.0435681 0.2185297 0.2490849 0.3312162 0.3453003 0.3911608 0.4167376 0.4431682 0.4474325 0.4755931 0.4793169 0.4848647 0.5005366 0.5428216 0.5495682 0.6509246 0.6535488 0.6739673 0.7023493 0.7506833 0.7773398 0.8371597 0.8864720 0.9595777 0.9932649 1.0227539 1.0712825 1.1313077 1.1752368 1.1819580 1.2656137 1.3241559 1.3842886 1.4263069 1.4820201 1.4944642 1.5987675 1.6029762 1.6516919 1.6816006 1.7080654 1.7306858 1.8112596 1.8425402 1.8669549 1.8914785 1.9105919 1.9613405 1.9957304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.44444 1286 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142162 -6.5142053 -6.5142021 -6.5119864 -6.5119829 -6.5116582 -6.5116574 -6.5045723 -6.5045384 -6.5045161 -6.5044865 -5.7618497 -5.7618492 -3.3048762 -3.3048747 -3.2771207 -3.2771201 -3.2564118 -3.2564114 -1.5118583 -1.5116061 -1.5108077 -1.5104528 -1.5077364 -1.5075715 -1.5049527 -1.5047717 -1.5045228 -1.5042768 -1.5021353 -1.5018108 -1.5013576 -1.5012913 -1.4994625 -1.4993812 -1.4986918 -1.4984881 -1.4967816 -1.4966365 -0.1001811 -0.0590091 0.0333347 0.0459488 0.2115754 0.2381132 0.3258162 0.3404160 0.3927525 0.4154965 0.4453178 0.4481685 0.4744092 0.4796953 0.4852159 0.5005924 0.5417067 0.5462302 0.6519419 0.6543733 0.6741331 0.7048667 0.7533270 0.7690940 0.8290155 0.8817396 0.9651069 0.9925261 1.0266040 1.0622966 1.1175548 1.1553015 1.1896063 1.2771768 1.3217889 1.3687246 1.4198204 1.4694276 1.5056139 1.5929491 1.6124106 1.6521169 1.6777062 1.7201116 1.7216928 1.7989353 1.8371779 1.8650019 1.8940933 1.9046594 1.9687270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.31818 0.46667 1287 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142251 -6.5142237 -6.5142065 -6.5142028 -6.5119881 -6.5119822 -6.5116605 -6.5116584 -6.5045718 -6.5045371 -6.5045214 -6.5044854 -5.7618483 -5.7618479 -3.3048990 -3.3048984 -3.2771185 -3.2771185 -3.2564100 -3.2564092 -1.5118811 -1.5116830 -1.5107539 -1.5104363 -1.5078026 -1.5076580 -1.5050020 -1.5047931 -1.5046100 -1.5043140 -1.5021362 -1.5017702 -1.5011965 -1.5011401 -1.4993811 -1.4993355 -1.4986782 -1.4984773 -1.4967477 -1.4966623 -0.0860853 -0.0592730 0.0361903 0.0468837 0.2071801 0.2309522 0.3217981 0.3344779 0.3965660 0.4125379 0.4475228 0.4508321 0.4715788 0.4802269 0.4865764 0.5005211 0.5406974 0.5437751 0.6526744 0.6550341 0.6746066 0.7058403 0.7558658 0.7639453 0.8232148 0.8762489 0.9721778 0.9951212 1.0202333 1.0670004 1.1055773 1.1359245 1.1987579 1.2860013 1.3208767 1.3537984 1.4203903 1.4537278 1.5217541 1.5780907 1.6261376 1.6547043 1.6728806 1.7109114 1.7354651 1.7855978 1.8359508 1.8581349 1.8960683 1.9041135 1.9757523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 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 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.31818 0.48889 1288 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142275 -6.5142236 -6.5142094 -6.5142029 -6.5119888 -6.5119809 -6.5116593 -6.5116573 -6.5045716 -6.5045362 -6.5045203 -6.5044848 -5.7618475 -5.7618474 -3.3049109 -3.3049106 -3.2771173 -3.2771172 -3.2564088 -3.2564082 -1.5118588 -1.5117000 -1.5107165 -1.5103814 -1.5078059 -1.5077131 -1.5050210 -1.5048192 -1.5046444 -1.5043505 -1.5021223 -1.5017565 -1.5011072 -1.5010662 -1.4993066 -1.4992838 -1.4986665 -1.4984764 -1.4967373 -1.4966744 -0.0738635 -0.0643919 0.0382710 0.0466556 0.2050064 0.2275542 0.3200198 0.3302961 0.4006388 0.4090845 0.4480772 0.4542663 0.4691334 0.4802685 0.4877535 0.5003599 0.5400295 0.5425381 0.6530603 0.6553923 0.6750353 0.7058583 0.7582837 0.7608048 0.8202862 0.8726509 0.9776768 1.0004561 1.0097271 1.0779527 1.0957713 1.1230322 1.2045188 1.2891669 1.3269892 1.3394266 1.4273045 1.4395571 1.5373350 1.5627118 1.6392399 1.6503979 1.6726905 1.7034881 1.7489835 1.7726300 1.8387760 1.8502975 1.8972678 1.9051485 1.9822512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.00000 1289 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140921 -6.5140525 -6.5140453 -6.5119901 -6.5119808 -6.5116746 -6.5116722 -6.5045769 -6.5045664 -6.5045420 -6.5044974 -5.7619170 -5.7619149 -3.3036979 -3.3036934 -3.2772310 -3.2772303 -3.2565114 -3.2565080 -1.5162328 -1.5160199 -1.5102194 -1.5101331 -1.5086127 -1.5081418 -1.5053622 -1.5049358 -1.5035523 -1.5032527 -1.5026357 -1.5022996 -1.5017357 -1.5015075 -1.5014547 -1.5012531 -1.4991853 -1.4988039 -1.4971386 -1.4965800 -0.2828743 -0.2210547 -0.0903116 -0.0614472 0.2205841 0.2495342 0.3443097 0.3950082 0.4343173 0.4910263 0.4957753 0.5022147 0.5069415 0.5143872 0.5307888 0.5372334 0.5480998 0.5545354 0.7184642 0.7576418 0.7916916 0.8067931 0.8791438 0.8911381 1.0193699 1.0355585 1.0720365 1.1132493 1.1516179 1.1813005 1.3061321 1.3159769 1.3593398 1.4106041 1.4259865 1.4408201 1.4552277 1.4862404 1.5018573 1.5446202 1.5574540 1.5671239 1.5962617 1.6401963 1.6471628 1.6551372 1.6942443 1.7198509 1.7534252 1.7846119 1.8353536 1.8438497 1.8726260 1.8767626 1.9488086 1.9825822 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.286 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.02222 1290 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140915 -6.5140521 -6.5140474 -6.5119897 -6.5119846 -6.5116741 -6.5116717 -6.5045760 -6.5045661 -6.5045442 -6.5044971 -5.7619167 -5.7619146 -3.3037035 -3.3036995 -3.2772304 -3.2772297 -3.2565109 -3.2565076 -1.5162151 -1.5159572 -1.5101678 -1.5101023 -1.5086510 -1.5081724 -1.5053493 -1.5049591 -1.5035351 -1.5032465 -1.5026414 -1.5022992 -1.5017616 -1.5015460 -1.5014911 -1.5012560 -1.4991789 -1.4987992 -1.4971540 -1.4966112 -0.2823508 -0.2205506 -0.0898553 -0.0610137 0.2210440 0.2500207 0.3447451 0.3951942 0.4341641 0.4897673 0.4962055 0.5027364 0.5067759 0.5141161 0.5310611 0.5372836 0.5481110 0.5544972 0.7185366 0.7575437 0.7908348 0.8033236 0.8720246 0.8934813 1.0120489 1.0291177 1.0733412 1.1140227 1.1577958 1.1880913 1.3102723 1.3149013 1.3577040 1.4051873 1.4203502 1.4361619 1.4557553 1.4935879 1.5007025 1.5403437 1.5640547 1.5706287 1.5983905 1.6344515 1.6464616 1.6544731 1.6951733 1.7298756 1.7600846 1.7841202 1.8080776 1.8549466 1.8816741 1.8838501 1.9522463 1.9820079 1.9839549 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.04444 1291 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5141001 -6.5140568 -6.5140537 -6.5119896 -6.5119885 -6.5116752 -6.5116734 -6.5045779 -6.5045669 -6.5045462 -6.5044984 -5.7619158 -5.7619137 -3.3037227 -3.3037173 -3.2772290 -3.2772285 -3.2565106 -3.2565061 -1.5161324 -1.5159126 -1.5100394 -1.5100148 -1.5087651 -1.5082643 -1.5054229 -1.5050242 -1.5035193 -1.5032392 -1.5026481 -1.5023031 -1.5018340 -1.5016873 -1.5015452 -1.5013042 -1.4992233 -1.4987975 -1.4971917 -1.4966145 -0.2807810 -0.2190394 -0.0884886 -0.0597148 0.2224204 0.2514756 0.3460468 0.3957294 0.4337202 0.4869338 0.4970096 0.5030780 0.5069231 0.5134756 0.5317749 0.5372694 0.5481263 0.5544268 0.7187288 0.7567493 0.7843614 0.7983604 0.8559645 0.8965561 0.9929267 1.0119369 1.0758188 1.1158004 1.1752489 1.2061680 1.3103048 1.3188615 1.3463037 1.3944624 1.4205799 1.4285996 1.4582848 1.4805653 1.5052689 1.5465160 1.5743959 1.5823278 1.5919669 1.6212889 1.6534960 1.6609429 1.6986692 1.7416799 1.7734163 1.7798901 1.7887767 1.8527272 1.8911422 1.9121435 1.9509299 1.9578599 1.9857077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1225.888 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.06667 1292 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141080 -6.5141038 -6.5140623 -6.5140572 -6.5119896 -6.5119886 -6.5116717 -6.5116714 -6.5045771 -6.5045663 -6.5045433 -6.5044989 -5.7619141 -5.7619121 -3.3037511 -3.3037463 -3.2772261 -3.2772257 -3.2565075 -3.2565036 -1.5159605 -1.5157516 -1.5098673 -1.5097990 -1.5088500 -1.5083433 -1.5054796 -1.5050971 -1.5034473 -1.5031770 -1.5026423 -1.5023023 -1.5018872 -1.5017529 -1.5015619 -1.5013657 -1.4992099 -1.4987659 -1.4971764 -1.4966331 -0.2781663 -0.2165239 -0.0862156 -0.0575564 0.2247030 0.2538894 0.3482035 0.3965521 0.4330252 0.4834443 0.4975093 0.5023853 0.5075235 0.5131888 0.5326919 0.5367283 0.5481118 0.5544822 0.7189444 0.7522107 0.7716525 0.7977997 0.8352826 0.8993504 0.9667242 0.9876909 1.0780582 1.1179368 1.2009443 1.2304297 1.2983021 1.3147230 1.3351368 1.3858455 1.4264948 1.4342480 1.4603684 1.4640071 1.4957287 1.5525409 1.5749531 1.5907665 1.5990540 1.6224795 1.6520772 1.6798003 1.7066064 1.7401387 1.7538897 1.7834848 1.8154972 1.8545394 1.9032529 1.9258353 1.9374958 1.9449771 1.9983821 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)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.08889 1293 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141128 -6.5141050 -6.5140657 -6.5140647 -6.5119885 -6.5119871 -6.5116722 -6.5116701 -6.5045761 -6.5045652 -6.5045415 -6.5045001 -5.7619118 -5.7619098 -3.3037907 -3.3037860 -3.2772223 -3.2772218 -3.2565042 -3.2565005 -1.5157544 -1.5154914 -1.5095498 -1.5095052 -1.5089366 -1.5084441 -1.5055440 -1.5052116 -1.5033768 -1.5030761 -1.5026509 -1.5023185 -1.5020011 -1.5018372 -1.5016347 -1.5014370 -1.4991814 -1.4987455 -1.4971625 -1.4966338 -0.2745105 -0.2130097 -0.0830449 -0.0545497 0.2278735 0.2572394 0.3511925 0.3975417 0.4321371 0.4796251 0.4962707 0.5024283 0.5069454 0.5142235 0.5334457 0.5350325 0.5479573 0.5549223 0.7187153 0.7376883 0.7637297 0.7979864 0.8147016 0.9019574 0.9369024 0.9594386 1.0796843 1.1201952 1.2282051 1.2524048 1.2812320 1.2950402 1.3306430 1.3832435 1.4319189 1.4365205 1.4585784 1.4691704 1.4845567 1.5410709 1.5775975 1.5869324 1.6237535 1.6331787 1.6510050 1.6914674 1.7163834 1.7291392 1.7549983 1.7899576 1.8471179 1.8588402 1.8937830 1.9155289 1.9446174 1.9550343 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 97 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.11111 1294 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141155 -6.5141120 -6.5140760 -6.5140749 -6.5119884 -6.5119868 -6.5116712 -6.5116690 -6.5045759 -6.5045647 -6.5045384 -6.5045002 -5.7619090 -5.7619070 -3.3038397 -3.3038362 -3.2772176 -3.2772172 -3.2564992 -3.2564966 -1.5154770 -1.5152507 -1.5092536 -1.5091813 -1.5090952 -1.5086182 -1.5056447 -1.5053081 -1.5032673 -1.5030484 -1.5026528 -1.5023474 -1.5021277 -1.5018719 -1.5016848 -1.5015292 -1.4991755 -1.4986769 -1.4971475 -1.4966310 -0.2698183 -0.2085048 -0.0789886 -0.0507115 0.2319053 0.2614950 0.3549811 0.3985049 0.4311379 0.4755618 0.4932210 0.5023821 0.5063174 0.5160605 0.5312528 0.5339320 0.5476110 0.5559294 0.7126685 0.7231543 0.7556100 0.7922786 0.8058116 0.9006273 0.9085111 0.9302927 1.0804734 1.1224117 1.2265483 1.2574019 1.2776156 1.2956657 1.3214248 1.3863386 1.4233816 1.4345270 1.4567266 1.4716648 1.5012826 1.5349511 1.5798100 1.5869776 1.6193739 1.6433385 1.6584888 1.7053383 1.7194506 1.7298814 1.7733184 1.7983037 1.8578645 1.8638242 1.8794425 1.9204964 1.9574417 1.9720963 1.9971430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.13333 1295 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141222 -6.5141190 -6.5140842 -6.5140807 -6.5119892 -6.5119865 -6.5116720 -6.5116690 -6.5045777 -6.5045624 -6.5045385 -6.5045017 -5.7619056 -5.7619038 -3.3038979 -3.3038959 -3.2772123 -3.2772119 -3.2564945 -3.2564922 -1.5151564 -1.5149266 -1.5092855 -1.5088369 -1.5087574 -1.5086999 -1.5057856 -1.5054275 -1.5032147 -1.5030236 -1.5026589 -1.5023759 -1.5022308 -1.5019407 -1.5018203 -1.5016210 -1.4991665 -1.4986686 -1.4971040 -1.4966670 -0.2640968 -0.2030199 -0.0740647 -0.0460653 0.2367590 0.2666110 0.3595213 0.3991394 0.4301094 0.4711969 0.4890518 0.4997922 0.5075144 0.5178600 0.5256386 0.5332136 0.5472142 0.5574245 0.6946033 0.7194832 0.7414386 0.7866653 0.8072470 0.8724258 0.8930717 0.9147915 1.0799414 1.1242020 1.2001964 1.2345952 1.2773398 1.3140644 1.3258294 1.3933412 1.4124694 1.4225718 1.4511248 1.4870313 1.5185812 1.5422000 1.5818493 1.5902785 1.6048821 1.6433082 1.6674058 1.7149564 1.7330619 1.7447485 1.7853455 1.8069868 1.8424645 1.8670071 1.8875585 1.9434386 1.9663744 1.9774855 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= 0.16667 0.36364 0.15556 1296 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141286 -6.5141260 -6.5140919 -6.5140895 -6.5119885 -6.5119857 -6.5116740 -6.5116681 -6.5045783 -6.5045595 -6.5045374 -6.5045030 -5.7619018 -5.7619000 -3.3039647 -3.3039624 -3.2772060 -3.2772055 -3.2564889 -3.2564869 -1.5147762 -1.5145693 -1.5094513 -1.5089504 -1.5082953 -1.5082367 -1.5058947 -1.5056195 -1.5031865 -1.5029967 -1.5025857 -1.5024963 -1.5023253 -1.5020527 -1.5018597 -1.5016665 -1.4991684 -1.4986913 -1.4970725 -1.4966611 -0.2573552 -0.1965698 -0.0682965 -0.0406423 0.2423815 0.2725230 0.3647467 0.3990290 0.4290855 0.4662682 0.4838168 0.4953539 0.5086786 0.5176953 0.5205350 0.5309784 0.5469884 0.5591668 0.6777149 0.7101201 0.7311071 0.7854655 0.8099568 0.8422080 0.8651525 0.9165501 1.0771632 1.1242703 1.1727653 1.2103836 1.2570890 1.3071388 1.3622514 1.3847505 1.3973003 1.4273213 1.4614140 1.4963154 1.5223912 1.5530593 1.5828975 1.5901330 1.6064750 1.6484641 1.6788810 1.7129944 1.7466044 1.7647661 1.7865289 1.8091840 1.8354616 1.8819382 1.9042411 1.9532122 1.9755516 1.9958974 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.17778 1297 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141365 -6.5141322 -6.5141004 -6.5140984 -6.5119869 -6.5119842 -6.5116727 -6.5116657 -6.5045776 -6.5045565 -6.5045358 -6.5045009 -5.7618976 -5.7618960 -3.3040378 -3.3040363 -3.2771987 -3.2771981 -3.2564828 -3.2564809 -1.5143610 -1.5141963 -1.5096458 -1.5091453 -1.5077464 -1.5076664 -1.5060583 -1.5057500 -1.5032553 -1.5029491 -1.5026692 -1.5024985 -1.5023075 -1.5022007 -1.5018476 -1.5016583 -1.4991401 -1.4986483 -1.4970428 -1.4966849 -0.2496054 -0.1891751 -0.0617160 -0.0344864 0.2486974 0.2791378 0.3705532 0.3976241 0.4278512 0.4600394 0.4773421 0.4891143 0.5067139 0.5142157 0.5209459 0.5270209 0.5470288 0.5609326 0.6645835 0.6939949 0.7289021 0.7833916 0.8068539 0.8204201 0.8397715 0.9198867 1.0707763 1.1178907 1.1522530 1.1901573 1.2310977 1.2921278 1.3546120 1.3899625 1.4040638 1.4309388 1.4835653 1.5013680 1.5188065 1.5569748 1.5760479 1.5929878 1.6317663 1.6562037 1.6957121 1.7144113 1.7459363 1.7670131 1.7853291 1.8120472 1.8520914 1.9033590 1.9259743 1.9542685 1.9850713 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 94 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 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.20000 1298 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141447 -6.5141407 -6.5141139 -6.5141083 -6.5119861 -6.5119836 -6.5116713 -6.5116650 -6.5045771 -6.5045544 -6.5045328 -6.5045001 -5.7618932 -5.7618916 -3.3041167 -3.3041149 -3.2771913 -3.2771906 -3.2564756 -3.2564744 -1.5139672 -1.5138158 -1.5098430 -1.5093549 -1.5071845 -1.5071154 -1.5062049 -1.5059197 -1.5033738 -1.5030285 -1.5028239 -1.5025239 -1.5023462 -1.5021633 -1.5017705 -1.5016324 -1.4990967 -1.4986214 -1.4970183 -1.4966838 -0.2408639 -0.1808625 -0.0543652 -0.0276559 0.2555956 0.2863106 0.3767678 0.3942754 0.4253663 0.4514366 0.4702115 0.4818669 0.5019758 0.5135744 0.5197208 0.5230247 0.5472237 0.5625704 0.6554171 0.6791667 0.7283135 0.7731964 0.7854851 0.8207015 0.8247647 0.9228400 1.0596621 1.0998762 1.1444236 1.1759218 1.2045004 1.2712747 1.3259161 1.3919122 1.4201122 1.4297367 1.4970092 1.5058276 1.5319163 1.5509716 1.5860581 1.6003772 1.6372446 1.6789348 1.7024013 1.7208101 1.7478456 1.7647849 1.7833546 1.8174243 1.8866157 1.9165853 1.9461496 1.9606454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.22222 1299 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141569 -6.5141488 -6.5141250 -6.5141239 -6.5119876 -6.5119847 -6.5116700 -6.5116651 -6.5045743 -6.5045523 -6.5045317 -6.5045018 -5.7618885 -5.7618869 -3.3041992 -3.3041975 -3.2771843 -3.2771828 -3.2564687 -3.2564678 -1.5135801 -1.5134472 -1.5100491 -1.5096319 -1.5066957 -1.5065896 -1.5063042 -1.5060416 -1.5035067 -1.5032117 -1.5030350 -1.5026291 -1.5023372 -1.5020608 -1.5016721 -1.5015523 -1.4990767 -1.4986043 -1.4969984 -1.4966413 -0.2311514 -0.1716675 -0.0463004 -0.0202291 0.2629042 0.2938099 0.3828525 0.3883873 0.4186585 0.4421158 0.4639445 0.4750834 0.4977229 0.5118628 0.5143664 0.5219621 0.5474148 0.5640106 0.6496267 0.6680055 0.7261055 0.7548245 0.7647981 0.8202706 0.8264085 0.9244022 1.0442964 1.0776458 1.1410917 1.1675559 1.1802688 1.2483485 1.2973362 1.3924179 1.4112490 1.4252472 1.5034479 1.5157489 1.5497226 1.5516939 1.6087882 1.6156544 1.6256114 1.6907521 1.7086821 1.7250370 1.7424116 1.7805241 1.8025349 1.8239634 1.9141049 1.9258996 1.9501638 1.9922462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.24444 1300 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141542 -6.5141370 -6.5141337 -6.5119901 -6.5119847 -6.5116692 -6.5116653 -6.5045740 -6.5045516 -6.5045302 -6.5045019 -5.7618837 -5.7618823 -3.3042836 -3.3042821 -3.2771768 -3.2771750 -3.2564618 -3.2564611 -1.5131601 -1.5130611 -1.5102817 -1.5098694 -1.5066808 -1.5063699 -1.5058745 -1.5057839 -1.5036787 -1.5034096 -1.5032084 -1.5027870 -1.5022838 -1.5019542 -1.5015160 -1.5014027 -1.4990497 -1.4985865 -1.4970270 -1.4966514 -0.2204950 -0.1616378 -0.0375981 -0.0123103 0.2703248 0.3012068 0.3780513 0.3885825 0.4065006 0.4357247 0.4591362 0.4694928 0.4940202 0.5065202 0.5103832 0.5203733 0.5475206 0.5652160 0.6464081 0.6606609 0.7180306 0.7368526 0.7504130 0.8226857 0.8316684 0.9233735 1.0269752 1.0567698 1.1324646 1.1619289 1.1646306 1.2262779 1.2703498 1.3815020 1.3949608 1.4230098 1.5045815 1.5201569 1.5482781 1.5793315 1.6112503 1.6211960 1.6556781 1.6882509 1.7058560 1.7148595 1.7674049 1.7932166 1.8304790 1.8460718 1.9100437 1.9336746 1.9804003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.26667 1301 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141700 -6.5141597 -6.5141476 -6.5141428 -6.5119904 -6.5119837 -6.5116671 -6.5116637 -6.5045702 -6.5045498 -6.5045279 -6.5045009 -5.7618789 -5.7618775 -3.3043679 -3.3043665 -3.2771687 -3.2771672 -3.2564547 -3.2564538 -1.5127472 -1.5126625 -1.5104670 -1.5101159 -1.5068282 -1.5065040 -1.5052832 -1.5051764 -1.5038438 -1.5035472 -1.5033737 -1.5029532 -1.5022653 -1.5018972 -1.5013048 -1.5011726 -1.4990034 -1.4985599 -1.4969538 -1.4966556 -0.2089301 -0.1508384 -0.0283596 -0.0040413 0.2772639 0.3075872 0.3650134 0.3832697 0.4013403 0.4307158 0.4560442 0.4652149 0.4905927 0.5006874 0.5055651 0.5174984 0.5475103 0.5661242 0.6450048 0.6564695 0.7046927 0.7197548 0.7464215 0.8257383 0.8380055 0.9185038 1.0104076 1.0390819 1.1145138 1.1561045 1.1596595 1.2077621 1.2464723 1.3567482 1.3798845 1.4272110 1.5022714 1.5226148 1.5429649 1.5807756 1.6212216 1.6368985 1.6777640 1.6896619 1.7066556 1.7260205 1.7717517 1.8330165 1.8385421 1.8795523 1.9084354 1.9374516 1.9994512 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.28889 1302 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141834 -6.5141708 -6.5141596 -6.5141551 -6.5119898 -6.5119837 -6.5116679 -6.5116632 -6.5045713 -6.5045477 -6.5045260 -6.5045001 -5.7618741 -5.7618729 -3.3044519 -3.3044505 -3.2771611 -3.2771595 -3.2564479 -3.2564469 -1.5124212 -1.5123468 -1.5106565 -1.5103359 -1.5070197 -1.5067090 -1.5047463 -1.5046000 -1.5040241 -1.5037631 -1.5035567 -1.5031416 -1.5022122 -1.5018481 -1.5010743 -1.5009583 -1.4989657 -1.4985427 -1.4969380 -1.4966578 -0.1965043 -0.1393593 -0.0187248 0.0043891 0.2823056 0.3108201 0.3518385 0.3681161 0.4052029 0.4260427 0.4543889 0.4618848 0.4871079 0.4954350 0.4994796 0.5134449 0.5473948 0.5665897 0.6448219 0.6544399 0.6921182 0.7055837 0.7468781 0.8271357 0.8454553 0.9093153 0.9963690 1.0253331 1.0936303 1.1498165 1.1542104 1.1953168 1.2280633 1.3292371 1.3626474 1.4348668 1.4950599 1.5204876 1.5369919 1.5731160 1.6305858 1.6422793 1.6830169 1.6933048 1.7319383 1.7598553 1.7746527 1.8453023 1.8740464 1.8785577 1.9303235 1.9503439 1.9846100 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.864 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.31111 1303 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141879 -6.5141785 -6.5141656 -6.5141611 -6.5119865 -6.5119831 -6.5116643 -6.5116614 -6.5045697 -6.5045464 -6.5045237 -6.5044971 -5.7618695 -5.7618683 -3.3045330 -3.3045300 -3.2771531 -3.2771521 -3.2564408 -3.2564401 -1.5121179 -1.5119988 -1.5107937 -1.5105139 -1.5071476 -1.5068647 -1.5043309 -1.5040723 -1.5040229 -1.5039332 -1.5036043 -1.5033006 -1.5021627 -1.5018163 -1.5007801 -1.5006844 -1.4989192 -1.4985413 -1.4969056 -1.4966193 -0.1832790 -0.1273245 -0.0088855 0.0127329 0.2819579 0.3081490 0.3434703 0.3549292 0.4079838 0.4226959 0.4533298 0.4590682 0.4826864 0.4906122 0.4939709 0.5088158 0.5471681 0.5664372 0.6454441 0.6535342 0.6828401 0.6955236 0.7488210 0.8256606 0.8534868 0.8970544 0.9853981 1.0154350 1.0731637 1.1380799 1.1477926 1.1883024 1.2179448 1.3014469 1.3460062 1.4424437 1.4821605 1.5100339 1.5347414 1.5724380 1.6254826 1.6449542 1.6824678 1.7091705 1.7568815 1.7785777 1.8081238 1.8507255 1.8705421 1.9068603 1.9379916 1.9614421 1.9860053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.33333 1304 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141935 -6.5141856 -6.5141710 -6.5141687 -6.5119863 -6.5119846 -6.5116638 -6.5116604 -6.5045692 -6.5045454 -6.5045203 -6.5044967 -5.7618652 -5.7618640 -3.3046090 -3.3046061 -3.2771457 -3.2771453 -3.2564347 -3.2564336 -1.5118641 -1.5117092 -1.5109576 -1.5106800 -1.5072985 -1.5070265 -1.5043961 -1.5041383 -1.5039991 -1.5037504 -1.5032794 -1.5031443 -1.5021138 -1.5017860 -1.5005249 -1.5004184 -1.4988779 -1.4985323 -1.4969044 -1.4966098 -0.1693381 -0.1149135 0.0008893 0.0206719 0.2725595 0.3003406 0.3379928 0.3507068 0.4073054 0.4213425 0.4520954 0.4566063 0.4767650 0.4871370 0.4901477 0.5045410 0.5468058 0.5655507 0.6465296 0.6529584 0.6770354 0.6897742 0.7514293 0.8206924 0.8603709 0.8850330 0.9771781 1.0089482 1.0537803 1.1216515 1.1425382 1.1823495 1.2166235 1.2740159 1.3322288 1.4423595 1.4713910 1.4958380 1.5323715 1.5772982 1.6158360 1.6518549 1.6866223 1.7178752 1.7570372 1.8157119 1.8385254 1.8611458 1.8733800 1.9084757 1.9446392 1.9628856 1.9834466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.35556 1305 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142006 -6.5141917 -6.5141790 -6.5141748 -6.5119853 -6.5119843 -6.5116618 -6.5116586 -6.5045682 -6.5045432 -6.5045156 -6.5044939 -5.7618610 -5.7618601 -3.3046787 -3.3046765 -3.2771390 -3.2771386 -3.2564285 -3.2564271 -1.5117265 -1.5114533 -1.5110679 -1.5107899 -1.5074309 -1.5071541 -1.5045263 -1.5042986 -1.5041101 -1.5038068 -1.5027942 -1.5026982 -1.5020682 -1.5017269 -1.5002560 -1.5001524 -1.4988357 -1.4984683 -1.4968633 -1.4966088 -0.1547959 -0.1023884 0.0102218 0.0278331 0.2576708 0.2870863 0.3372771 0.3508013 0.4045069 0.4201189 0.4505230 0.4539733 0.4724080 0.4845980 0.4876157 0.5014716 0.5463016 0.5639235 0.6478560 0.6525252 0.6736448 0.6880498 0.7543608 0.8122917 0.8598441 0.8808998 0.9708698 1.0059392 1.0357719 1.1028445 1.1407404 1.1748110 1.2214509 1.2472099 1.3227095 1.4267744 1.4666323 1.4873216 1.5259901 1.5853190 1.6119064 1.6576967 1.6937576 1.7229907 1.7486945 1.8403790 1.8544457 1.8784194 1.8827521 1.9094858 1.9388472 1.9610605 1.9976618 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2562.581 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.37778 1306 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142073 -6.5142034 -6.5141908 -6.5141828 -6.5119873 -6.5119851 -6.5116620 -6.5116596 -6.5045705 -6.5045450 -6.5045151 -6.5044929 -5.7618574 -5.7618566 -3.3047413 -3.3047407 -3.2771332 -3.2771329 -3.2564233 -3.2564226 -1.5117175 -1.5112505 -1.5112279 -1.5107854 -1.5075538 -1.5073138 -1.5047041 -1.5044829 -1.5042340 -1.5039975 -1.5023569 -1.5023420 -1.5020041 -1.5017660 -1.5000332 -1.4999123 -1.4987946 -1.4985132 -1.4968468 -1.4966255 -0.1398108 -0.0901426 0.0185895 0.0338503 0.2423219 0.2709103 0.3393508 0.3495957 0.4010677 0.4186325 0.4487764 0.4508076 0.4720772 0.4819212 0.4862321 0.4998889 0.5456385 0.5616449 0.6492262 0.6524756 0.6716509 0.6893393 0.7572692 0.8014174 0.8512874 0.8857331 0.9657644 1.0062310 1.0201911 1.0839569 1.1415141 1.1664186 1.2208882 1.2299788 1.3176296 1.4054219 1.4532133 1.4899056 1.5181112 1.5954097 1.6140045 1.6618353 1.7010807 1.7253447 1.7400375 1.8375207 1.8710630 1.8763672 1.8903336 1.9238489 1.9372890 1.9738659 1.9923989 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.40000 1307 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142119 -6.5142087 -6.5141967 -6.5141885 -6.5119856 -6.5119842 -6.5116603 -6.5116589 -6.5045698 -6.5045443 -6.5045131 -6.5044900 -5.7618541 -5.7618536 -3.3047957 -3.3047951 -3.2771282 -3.2771276 -3.2564186 -3.2564180 -1.5117360 -1.5113627 -1.5110416 -1.5106815 -1.5076512 -1.5074158 -1.5048085 -1.5046207 -1.5043420 -1.5041151 -1.5021336 -1.5019975 -1.5018100 -1.5016971 -1.4997787 -1.4996798 -1.4987528 -1.4985012 -1.4968099 -1.4966319 -0.1246055 -0.0787724 0.0253315 0.0384967 0.2289283 0.2550766 0.3389512 0.3471886 0.3975476 0.4184922 0.4458671 0.4497984 0.4740881 0.4792550 0.4857884 0.4994866 0.5448635 0.5588749 0.6505303 0.6529095 0.6706695 0.6922256 0.7596162 0.7897468 0.8428163 0.8909566 0.9621212 1.0030791 1.0137988 1.0672016 1.1389290 1.1628830 1.1957775 1.2401349 1.3159468 1.3837216 1.4377482 1.4847461 1.5202069 1.6069409 1.6191855 1.6639004 1.7027341 1.7271136 1.7365872 1.8315332 1.8652364 1.8770208 1.8889870 1.9199840 1.9560465 1.9885729 1.9979637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.42222 1308 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142180 -6.5142145 -6.5141993 -6.5141961 -6.5119870 -6.5119840 -6.5116589 -6.5116580 -6.5045708 -6.5045443 -6.5045132 -6.5044878 -5.7618515 -5.7618511 -3.3048408 -3.3048404 -3.2771240 -3.2771233 -3.2564148 -3.2564145 -1.5117668 -1.5115183 -1.5109130 -1.5105876 -1.5076653 -1.5074990 -1.5049086 -1.5047494 -1.5044363 -1.5042172 -1.5020886 -1.5018405 -1.5015595 -1.5015150 -1.4996017 -1.4995198 -1.4987111 -1.4985021 -1.4967954 -1.4966460 -0.1095016 -0.0691757 0.0298967 0.0417406 0.2184592 0.2414646 0.3341391 0.3441948 0.3959250 0.4189521 0.4442569 0.4502533 0.4747559 0.4779143 0.4864716 0.4997580 0.5440433 0.5558510 0.6516712 0.6536543 0.6705403 0.6955071 0.7605878 0.7791382 0.8369392 0.8932783 0.9608105 0.9947818 1.0157100 1.0564104 1.1289930 1.1681857 1.1715744 1.2515104 1.3156509 1.3635545 1.4243874 1.4705443 1.5320322 1.6185253 1.6243264 1.6642878 1.6971483 1.7268513 1.7423359 1.8233520 1.8558105 1.8749085 1.8856524 1.9155425 1.9588492 1.9981091 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.44444 1309 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142138 -6.5142031 -6.5141990 -6.5119883 -6.5119823 -6.5116580 -6.5116541 -6.5045707 -6.5045425 -6.5045075 -6.5044866 -5.7618495 -5.7618492 -3.3048753 -3.3048746 -3.2771206 -3.2771199 -3.2564117 -3.2564111 -1.5118061 -1.5116170 -1.5108026 -1.5104696 -1.5076917 -1.5075729 -1.5049664 -1.5047947 -1.5045021 -1.5042599 -1.5020628 -1.5017747 -1.5013362 -1.5012971 -1.4994060 -1.4993559 -1.4986879 -1.4984991 -1.4967588 -1.4966644 -0.0949711 -0.0625819 0.0324955 0.0434972 0.2110411 0.2311973 0.3282616 0.3390742 0.3974472 0.4180859 0.4446280 0.4520323 0.4722736 0.4784306 0.4882173 0.5003423 0.5432857 0.5529131 0.6525961 0.6544502 0.6710834 0.6982829 0.7596998 0.7710221 0.8343848 0.8918259 0.9623227 0.9898445 1.0119810 1.0573156 1.1171075 1.1486362 1.1769594 1.2632294 1.3143095 1.3464001 1.4154584 1.4546055 1.5467438 1.6203963 1.6341981 1.6658898 1.6898811 1.7225092 1.7538899 1.8151331 1.8462778 1.8674924 1.8863396 1.9128211 1.9588455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.36364 0.46667 1310 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142268 -6.5142178 -6.5142080 -6.5142042 -6.5119882 -6.5119817 -6.5116588 -6.5116561 -6.5045707 -6.5045442 -6.5045088 -6.5044867 -5.7618482 -5.7618480 -3.3048994 -3.3048987 -3.2771185 -3.2771180 -3.2564099 -3.2564097 -1.5118352 -1.5116760 -1.5107476 -1.5104573 -1.5077545 -1.5076462 -1.5050197 -1.5048550 -1.5045543 -1.5043645 -1.5020616 -1.5017687 -1.5011800 -1.5011433 -1.4993220 -1.4992926 -1.4986733 -1.4985074 -1.4967470 -1.4966680 -0.0817107 -0.0603164 0.0342127 0.0436235 0.2063401 0.2247125 0.3237907 0.3332333 0.4010279 0.4156208 0.4455290 0.4554090 0.4689697 0.4786242 0.4900327 0.5009801 0.5427083 0.5505063 0.6532470 0.6550698 0.6719717 0.6999793 0.7582383 0.7653360 0.8346676 0.8879692 0.9662299 0.9874618 1.0041925 1.0680349 1.1066119 1.1276444 1.1853707 1.2740348 1.3108000 1.3334836 1.4127762 1.4394877 1.5621144 1.6121738 1.6471918 1.6704488 1.6817480 1.7166643 1.7662239 1.8074631 1.8385242 1.8589502 1.8902733 1.9085283 1.9623643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.567 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.36364 0.48889 1311 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142229 -6.5142101 -6.5142027 -6.5119863 -6.5119811 -6.5116589 -6.5116565 -6.5045701 -6.5045436 -6.5045093 -6.5044859 -5.7618475 -5.7618474 -3.3049110 -3.3049107 -3.2771175 -3.2771169 -3.2564088 -3.2564087 -1.5118277 -1.5116749 -1.5107188 -1.5104318 -1.5077846 -1.5076984 -1.5050394 -1.5048845 -1.5045995 -1.5043774 -1.5020752 -1.5017694 -1.5010934 -1.5010530 -1.4992784 -1.4992609 -1.4986603 -1.4984851 -1.4966983 -1.4966730 -0.0707424 -0.0630849 0.0356457 0.0427439 0.2040448 0.2217196 0.3216788 0.3292434 0.4047251 0.4126711 0.4460167 0.4594019 0.4654545 0.4786253 0.4910803 0.5014132 0.5424063 0.5491237 0.6535828 0.6554024 0.6726663 0.7006258 0.7584339 0.7611929 0.8358754 0.8846978 0.9708830 0.9846491 0.9993340 1.0829087 1.0971494 1.1120231 1.1906305 1.2813148 1.3076049 1.3256801 1.4164841 1.4268103 1.5757153 1.6011389 1.6598730 1.6710310 1.6759389 1.7120284 1.7762520 1.8008124 1.8344001 1.8535399 1.8950723 1.9034205 1.9664341 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1231.568 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.00000 1312 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140942 -6.5140525 -6.5140462 -6.5119891 -6.5119863 -6.5116748 -6.5116727 -6.5045776 -6.5045691 -6.5045387 -6.5045055 -5.7619167 -5.7619153 -3.3036979 -3.3036938 -3.2772315 -3.2772305 -3.2565126 -3.2565082 -1.5161881 -1.5160769 -1.5102208 -1.5101537 -1.5085609 -1.5082220 -1.5052974 -1.5049696 -1.5035287 -1.5033452 -1.5026125 -1.5023291 -1.5016842 -1.5015536 -1.5015345 -1.5012933 -1.4991686 -1.4988802 -1.4970794 -1.4967317 -0.2745601 -0.2331111 -0.0853460 -0.0652182 0.2258203 0.2484385 0.3523762 0.3987878 0.4341467 0.4813440 0.4964511 0.5008235 0.5083364 0.5134116 0.5318800 0.5359964 0.5484536 0.5530611 0.7159393 0.7450868 0.8076326 0.8171484 0.8658273 0.8778105 1.0223497 1.0336796 1.0712042 1.0993624 1.1544371 1.1750166 1.3127207 1.3425857 1.3652006 1.4244466 1.4334750 1.4467818 1.4532408 1.4926243 1.5063196 1.5384639 1.5682809 1.5751068 1.5905690 1.6309035 1.6389465 1.6561862 1.6838156 1.7217633 1.7677902 1.7794111 1.8082631 1.8334607 1.8745228 1.8963213 1.9552266 1.9747782 1.9862344 1.9883330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1231.568 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.02222 1313 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140933 -6.5140512 -6.5140505 -6.5119893 -6.5119866 -6.5116761 -6.5116711 -6.5045779 -6.5045698 -6.5045375 -6.5045056 -5.7619163 -5.7619150 -3.3037035 -3.3036998 -3.2772307 -3.2772303 -3.2565113 -3.2565077 -1.5161907 -1.5160171 -1.5101628 -1.5101433 -1.5085828 -1.5082803 -1.5052730 -1.5050272 -1.5035155 -1.5033305 -1.5026068 -1.5023298 -1.5016878 -1.5015635 -1.5015035 -1.5013319 -1.4991598 -1.4988765 -1.4971081 -1.4967256 -0.2740384 -0.2326021 -0.0848936 -0.0647813 0.2262785 0.2489108 0.3528054 0.3991000 0.4338541 0.4805208 0.4967706 0.5012889 0.5080049 0.5131016 0.5321315 0.5361421 0.5484236 0.5529864 0.7160190 0.7451655 0.8050207 0.8150962 0.8589290 0.8800971 1.0151800 1.0271581 1.0723283 1.0999249 1.1609561 1.1818979 1.3164180 1.3405594 1.3659648 1.4136648 1.4326782 1.4385080 1.4569682 1.4946353 1.5088953 1.5422205 1.5660470 1.5763866 1.5962325 1.6312716 1.6370895 1.6499241 1.6862840 1.7302718 1.7696665 1.7812993 1.7955744 1.8461422 1.8766396 1.8972851 1.9523389 1.9687430 1.9807336 1.9970354 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.04444 1314 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140949 -6.5140547 -6.5140532 -6.5119892 -6.5119871 -6.5116762 -6.5116717 -6.5045765 -6.5045683 -6.5045381 -6.5045056 -5.7619154 -5.7619140 -3.3037210 -3.3037176 -3.2772291 -3.2772285 -3.2565095 -3.2565062 -1.5160917 -1.5159148 -1.5100335 -1.5100122 -1.5086612 -1.5083275 -1.5053463 -1.5050691 -1.5034859 -1.5032809 -1.5026083 -1.5023309 -1.5017129 -1.5016133 -1.5015335 -1.5013649 -1.4991388 -1.4988716 -1.4971055 -1.4967240 -0.2724744 -0.2310766 -0.0835376 -0.0634727 0.2276495 0.2503220 0.3540890 0.4000265 0.4329801 0.4783454 0.4975344 0.5022350 0.5072751 0.5123295 0.5327820 0.5364322 0.5483270 0.5527760 0.7162512 0.7452363 0.7937310 0.8135096 0.8434501 0.8831773 0.9963888 1.0097568 1.0745218 1.1013591 1.1789854 1.2003899 1.3230843 1.3303607 1.3636116 1.4032621 1.4251014 1.4348223 1.4585692 1.4865083 1.5099045 1.5480399 1.5766765 1.5826040 1.5972408 1.6246984 1.6337823 1.6544208 1.6928994 1.7387876 1.7622434 1.7854061 1.8050988 1.8448848 1.8950094 1.9039284 1.9297798 1.9684681 1.9794219 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 97 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)) : 0.190 2554.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.06667 1315 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5141054 -6.5140607 -6.5140576 -6.5119905 -6.5119891 -6.5116762 -6.5116731 -6.5045764 -6.5045683 -6.5045402 -6.5045081 -5.7619138 -5.7619124 -3.3037505 -3.3037472 -3.2772266 -3.2772259 -3.2565074 -3.2565046 -1.5159384 -1.5158077 -1.5098472 -1.5098037 -1.5087593 -1.5084342 -1.5054169 -1.5051628 -1.5034446 -1.5032486 -1.5026288 -1.5023459 -1.5018697 -1.5017218 -1.5016120 -1.5014388 -1.4991486 -1.4988891 -1.4971231 -1.4967344 -0.2698704 -0.2285372 -0.0812832 -0.0612985 0.2299218 0.2526595 0.3562099 0.4015306 0.4315525 0.4753311 0.4981176 0.5025890 0.5068340 0.5117291 0.5335638 0.5364376 0.5481517 0.5525164 0.7165145 0.7445092 0.7758922 0.8113174 0.8256559 0.8860385 0.9704971 0.9852192 1.0766452 1.1032520 1.2049855 1.2258078 1.3094298 1.3194654 1.3555065 1.4035505 1.4279561 1.4370343 1.4570247 1.4752134 1.5000878 1.5478895 1.5745698 1.5987172 1.6119527 1.6176616 1.6311426 1.6701704 1.6972373 1.7417793 1.7509412 1.7981548 1.8281061 1.8417906 1.8959102 1.9139636 1.9282344 1.9563723 1.9873861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.08889 1316 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141102 -6.5141041 -6.5140657 -6.5140634 -6.5119884 -6.5119876 -6.5116733 -6.5116726 -6.5045751 -6.5045664 -6.5045361 -6.5045069 -5.7619115 -5.7619102 -3.3037895 -3.3037863 -3.2772226 -3.2772219 -3.2565032 -3.2565010 -1.5157298 -1.5155442 -1.5095614 -1.5095094 -1.5088573 -1.5085172 -1.5054749 -1.5052674 -1.5033684 -1.5031349 -1.5026287 -1.5023599 -1.5019266 -1.5018082 -1.5016246 -1.5014870 -1.4991019 -1.4988406 -1.4971063 -1.4967075 -0.2662293 -0.2249885 -0.0781387 -0.0582688 0.2330770 0.2559016 0.3591456 0.4035518 0.4296103 0.4718343 0.4972066 0.5024232 0.5065825 0.5123966 0.5340340 0.5355835 0.5478969 0.5524318 0.7164509 0.7394584 0.7584537 0.7960661 0.8204029 0.8888752 0.9408484 0.9566248 1.0784080 1.1053514 1.2322136 1.2504709 1.2873043 1.3029708 1.3443558 1.4080113 1.4289102 1.4427479 1.4597220 1.4761564 1.4870957 1.5390849 1.5720291 1.5976655 1.6187594 1.6294833 1.6418985 1.6863484 1.7009550 1.7330573 1.7605784 1.8073148 1.8460441 1.8519912 1.8734767 1.9239059 1.9500882 1.9512117 1.9918354 1.9991999 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 97 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)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.11111 1317 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141135 -6.5140732 -6.5140718 -6.5119885 -6.5119835 -6.5116708 -6.5116697 -6.5045726 -6.5045634 -6.5045349 -6.5045082 -5.7619087 -5.7619074 -3.3038391 -3.3038366 -3.2772177 -3.2772171 -3.2564991 -3.2564972 -1.5154889 -1.5152773 -1.5092348 -1.5091611 -1.5089990 -1.5086663 -1.5055787 -1.5053442 -1.5032453 -1.5030818 -1.5026169 -1.5023513 -1.5020717 -1.5018807 -1.5017224 -1.5015783 -1.4990947 -1.4987943 -1.4970488 -1.4967073 -0.2615568 -0.2204378 -0.0741177 -0.0544002 0.2370849 0.2600146 0.3628504 0.4059645 0.4271764 0.4680114 0.4944384 0.5010595 0.5072570 0.5141874 0.5323348 0.5345113 0.5475331 0.5528153 0.7138679 0.7255182 0.7476698 0.7783701 0.8221325 0.8908907 0.9100604 0.9265589 1.0796321 1.1074715 1.2317544 1.2540149 1.2910476 1.3027512 1.3264658 1.4105524 1.4158457 1.4436193 1.4717223 1.4749974 1.4944341 1.5358877 1.5732155 1.5911714 1.6130265 1.6318876 1.6651115 1.6979356 1.7153146 1.7252421 1.7790757 1.8139107 1.8439423 1.8560903 1.8746123 1.9334685 1.9629537 1.9655802 1.9869635 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)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.13333 1318 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141219 -6.5141201 -6.5140851 -6.5140778 -6.5119898 -6.5119835 -6.5116701 -6.5116694 -6.5045707 -6.5045620 -6.5045334 -6.5045092 -5.7619053 -5.7619041 -3.3038975 -3.3038960 -3.2772125 -3.2772117 -3.2564934 -3.2564923 -1.5151298 -1.5149685 -1.5091962 -1.5088866 -1.5087901 -1.5087051 -1.5057134 -1.5054747 -1.5031361 -1.5030419 -1.5025861 -1.5024033 -1.5021901 -1.5019690 -1.5017905 -1.5016329 -1.4990710 -1.4987816 -1.4970345 -1.4967505 -0.2558599 -0.2148950 -0.0692388 -0.0497147 0.2419043 0.2649497 0.3672630 0.4085309 0.4243091 0.4638923 0.4904952 0.4979156 0.5089840 0.5162281 0.5275857 0.5331398 0.5471850 0.5537624 0.6999625 0.7163791 0.7360059 0.7701997 0.8250155 0.8759898 0.8886237 0.9037700 1.0799198 1.1092877 1.2054992 1.2320725 1.2949213 1.3212574 1.3283906 1.3874393 1.4235239 1.4407234 1.4635182 1.4882702 1.5094006 1.5419241 1.5805964 1.5865734 1.6119206 1.6317765 1.6720463 1.6967641 1.7337662 1.7410259 1.7868103 1.8206003 1.8340018 1.8647119 1.8815734 1.9553834 1.9664815 1.9748289 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)) : 0.170 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= 0.16667 0.40909 0.15556 1319 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141284 -6.5141261 -6.5140934 -6.5140895 -6.5119875 -6.5119840 -6.5116702 -6.5116673 -6.5045732 -6.5045598 -6.5045314 -6.5045090 -5.7619015 -5.7619004 -3.3039641 -3.3039631 -3.2772055 -3.2772054 -3.2564881 -3.2564873 -1.5147515 -1.5145811 -1.5093837 -1.5090528 -1.5082911 -1.5082133 -1.5058598 -1.5056610 -1.5031169 -1.5029840 -1.5025500 -1.5024936 -1.5022987 -1.5021163 -1.5018181 -1.5016723 -1.4990547 -1.4987510 -1.4970094 -1.4967710 -0.2491485 -0.2083739 -0.0635266 -0.0442432 0.2474764 0.2706383 0.3722727 0.4106362 0.4212652 0.4593833 0.4855268 0.4932702 0.5104294 0.5179831 0.5212724 0.5300911 0.5470763 0.5550785 0.6828722 0.7039861 0.7293067 0.7687842 0.8273325 0.8470462 0.8618003 0.9035899 1.0784617 1.1099774 1.1773897 1.2069161 1.2689412 1.3250981 1.3539241 1.3686603 1.4352793 1.4383891 1.4678899 1.4931564 1.5115958 1.5490200 1.5910856 1.5965138 1.6150755 1.6312452 1.6792475 1.6931249 1.7387214 1.7609842 1.7841020 1.8245307 1.8395812 1.8810471 1.8931551 1.9667435 1.9750333 1.9971282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.17778 1320 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141331 -6.5141038 -6.5140986 -6.5119876 -6.5119847 -6.5116711 -6.5116668 -6.5045736 -6.5045585 -6.5045312 -6.5045097 -5.7618974 -5.7618963 -3.3040377 -3.3040367 -3.2771986 -3.2771983 -3.2564821 -3.2564817 -1.5143336 -1.5142228 -1.5095822 -1.5092326 -1.5077330 -1.5077004 -1.5059994 -1.5058006 -1.5031996 -1.5030098 -1.5026210 -1.5025245 -1.5023185 -1.5022274 -1.5018483 -1.5016871 -1.4990452 -1.4987409 -1.4969839 -1.4967639 -0.2414356 -0.2008924 -0.0570149 -0.0380279 0.2537188 0.2769788 0.3776880 0.4104346 0.4191880 0.4542182 0.4793580 0.4868499 0.5089798 0.5163802 0.5192768 0.5253902 0.5472328 0.5565288 0.6689396 0.6881025 0.7281144 0.7682330 0.8137049 0.8322289 0.8384846 0.9069203 1.0739130 1.1070783 1.1534794 1.1848963 1.2403854 1.3132550 1.3287755 1.3917459 1.4353639 1.4468592 1.4891280 1.4912256 1.5138366 1.5537018 1.5867023 1.6087088 1.6278617 1.6413922 1.6925330 1.6939495 1.7380947 1.7610724 1.7788405 1.8295625 1.8630101 1.9037564 1.9101510 1.9719745 1.9924981 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)) : 0.060 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= 0.16667 0.40909 0.20000 1321 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141447 -6.5141419 -6.5141144 -6.5141139 -6.5119885 -6.5119874 -6.5116710 -6.5116674 -6.5045752 -6.5045569 -6.5045300 -6.5045105 -5.7618929 -5.7618919 -3.3041168 -3.3041156 -3.2771919 -3.2771911 -3.2564761 -3.2564754 -1.5139604 -1.5138495 -1.5097884 -1.5094717 -1.5072249 -1.5071607 -1.5061548 -1.5059834 -1.5033562 -1.5031374 -1.5027835 -1.5025609 -1.5023570 -1.5022052 -1.5017901 -1.5016584 -1.4990383 -1.4987286 -1.4969748 -1.4967614 -0.2327385 -0.1924743 -0.0497488 -0.0311243 0.2605076 0.2838189 0.3830492 0.4061408 0.4184523 0.4481781 0.4720217 0.4787848 0.5037616 0.5148617 0.5176057 0.5218745 0.5475194 0.5579814 0.6589424 0.6745095 0.7276733 0.7634577 0.7890485 0.8136731 0.8401381 0.9101247 1.0648341 1.0957254 1.1395861 1.1684961 1.2120353 1.2907097 1.3019354 1.3948266 1.4379763 1.4493701 1.4981669 1.5142441 1.5262563 1.5533072 1.5859048 1.6146650 1.6274986 1.6635284 1.6985908 1.7040554 1.7467878 1.7573541 1.7747085 1.8345354 1.8981389 1.9127078 1.9450458 1.9748277 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 94 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 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.22222 1322 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141526 -6.5141498 -6.5141246 -6.5141243 -6.5119883 -6.5119854 -6.5116681 -6.5116654 -6.5045703 -6.5045560 -6.5045274 -6.5045085 -5.7618882 -5.7618873 -3.3041988 -3.3041978 -3.2771841 -3.2771831 -3.2564688 -3.2564681 -1.5135607 -1.5134572 -1.5099841 -1.5096823 -1.5067365 -1.5066246 -1.5062097 -1.5060620 -1.5034989 -1.5032402 -1.5029462 -1.5027038 -1.5023286 -1.5020691 -1.5016759 -1.5015539 -1.4989913 -1.4986907 -1.4969445 -1.4967513 -0.2230790 -0.1831515 -0.0417881 -0.0236074 0.2676513 0.2909145 0.3866538 0.3993485 0.4153999 0.4423980 0.4646852 0.4703194 0.4987610 0.5097492 0.5152447 0.5210217 0.5478122 0.5593995 0.6524809 0.6646785 0.7252030 0.7500315 0.7688355 0.8053704 0.8443676 0.9121747 1.0511131 1.0770358 1.1349516 1.1579158 1.1854009 1.2637855 1.2769254 1.3786782 1.4356774 1.4502960 1.5074933 1.5313689 1.5417838 1.5564196 1.6027938 1.6119040 1.6344030 1.6722964 1.6915704 1.7193709 1.7441170 1.7732614 1.7968368 1.8402524 1.9134647 1.9412033 1.9694345 1.9897082 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 93 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 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.24444 1323 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141638 -6.5141539 -6.5141357 -6.5141332 -6.5119884 -6.5119846 -6.5116669 -6.5116643 -6.5045693 -6.5045527 -6.5045255 -6.5045078 -5.7618835 -5.7618825 -3.3042833 -3.3042818 -3.2771761 -3.2771753 -3.2564617 -3.2564610 -1.5131347 -1.5130762 -1.5101863 -1.5099102 -1.5066203 -1.5064132 -1.5058716 -1.5057970 -1.5036718 -1.5034319 -1.5031395 -1.5028549 -1.5022447 -1.5019581 -1.5015087 -1.5013939 -1.4989590 -1.4986682 -1.4969142 -1.4967460 -0.2124864 -0.1729659 -0.0332131 -0.0155777 0.2748144 0.2978266 0.3820989 0.3926490 0.4104486 0.4389449 0.4587488 0.4629405 0.4945322 0.5033735 0.5125053 0.5193700 0.5480386 0.5607814 0.6487725 0.6584484 0.7171588 0.7322386 0.7569492 0.8058374 0.8484840 0.9119938 1.0347979 1.0576171 1.1322030 1.1492080 1.1641261 1.2370229 1.2536962 1.3550873 1.4233094 1.4554934 1.5093506 1.5333680 1.5429829 1.5791925 1.6016129 1.6375431 1.6516892 1.6781333 1.6827452 1.7113638 1.7558483 1.7974996 1.8398805 1.8470626 1.9172306 1.9581325 1.9932561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.26667 1324 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141691 -6.5141601 -6.5141473 -6.5141417 -6.5119902 -6.5119838 -6.5116664 -6.5116640 -6.5045670 -6.5045526 -6.5045242 -6.5045072 -5.7618787 -5.7618778 -3.3043675 -3.3043668 -3.2771687 -3.2771674 -3.2564552 -3.2564540 -1.5127317 -1.5126800 -1.5104138 -1.5101405 -1.5067712 -1.5065420 -1.5052755 -1.5052009 -1.5038285 -1.5036256 -1.5033225 -1.5030112 -1.5021804 -1.5019269 -1.5012994 -1.5011813 -1.4989381 -1.4986500 -1.4969109 -1.4967003 -0.2009987 -0.1619750 -0.0241341 -0.0071719 0.2813313 0.3036712 0.3693268 0.3807686 0.4115694 0.4359896 0.4546089 0.4581977 0.4907207 0.4976697 0.5080086 0.5162816 0.5481989 0.5620855 0.6470349 0.6550556 0.7044128 0.7151117 0.7538730 0.8096152 0.8519290 0.9084406 1.0187531 1.0408347 1.1223164 1.1387628 1.1543710 1.2129519 1.2337174 1.3295174 1.4049368 1.4616019 1.5041707 1.5305812 1.5416263 1.5792329 1.6213563 1.6447384 1.6704622 1.6873812 1.6931737 1.7174523 1.7598340 1.8328343 1.8569921 1.8842891 1.9190379 1.9579779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.28889 1325 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141757 -6.5141724 -6.5141568 -6.5141560 -6.5119898 -6.5119853 -6.5116646 -6.5116580 -6.5045678 -6.5045516 -6.5045174 -6.5045027 -5.7618740 -5.7618731 -3.3044516 -3.3044505 -3.2771605 -3.2771595 -3.2564476 -3.2564471 -1.5123482 -1.5122916 -1.5106106 -1.5104014 -1.5069235 -1.5067547 -1.5046993 -1.5046142 -1.5040074 -1.5038339 -1.5034720 -1.5032303 -1.5021412 -1.5019072 -1.5009857 -1.5009181 -1.4988976 -1.4985971 -1.4968941 -1.4966834 -0.1886667 -0.1502570 -0.0146988 0.0014268 0.2856757 0.3065689 0.3555559 0.3657228 0.4155506 0.4315932 0.4519309 0.4566556 0.4869724 0.4926543 0.5020829 0.5119118 0.5483099 0.5631757 0.6466404 0.6535626 0.6920386 0.7008649 0.7552205 0.8139122 0.8544420 0.9009397 1.0051003 1.0278692 1.1037663 1.1306974 1.1479353 1.1940666 1.2192750 1.3042184 1.3839699 1.4632711 1.4958918 1.5227186 1.5417143 1.5795698 1.6256076 1.6484338 1.6709389 1.6946708 1.7280019 1.7518525 1.7673579 1.8469724 1.8861408 1.9098112 1.9329756 1.9587827 1.9968587 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.31111 1326 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141890 -6.5141799 -6.5141675 -6.5141642 -6.5119889 -6.5119863 -6.5116647 -6.5116572 -6.5045681 -6.5045507 -6.5045126 -6.5044997 -5.7618694 -5.7618685 -3.3045330 -3.3045311 -3.2771528 -3.2771522 -3.2564412 -3.2564396 -1.5120544 -1.5120081 -1.5108235 -1.5106056 -1.5071115 -1.5069244 -1.5043090 -1.5041200 -1.5040356 -1.5040023 -1.5035673 -1.5033557 -1.5020837 -1.5018615 -1.5007103 -1.5006705 -1.4988642 -1.4985542 -1.4968975 -1.4966677 -0.1755588 -0.1379192 -0.0051135 0.0099763 0.2844537 0.3037816 0.3455581 0.3540286 0.4181576 0.4266978 0.4505038 0.4568500 0.4826314 0.4881842 0.4960972 0.5069681 0.5483399 0.5638845 0.6471007 0.6530549 0.6825013 0.6905194 0.7583944 0.8166144 0.8563346 0.8902874 0.9946980 1.0185830 1.0849962 1.1182693 1.1400642 1.1814919 1.2120555 1.2804970 1.3627999 1.4519840 1.4949042 1.5097846 1.5425065 1.5845318 1.6174717 1.6528015 1.6767427 1.7012343 1.7574322 1.7795981 1.8039103 1.8481486 1.9078249 1.9178065 1.9469952 1.9730187 1.9791516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.33333 1327 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141909 -6.5141844 -6.5141711 -6.5141667 -6.5119863 -6.5119852 -6.5116619 -6.5116554 -6.5045655 -6.5045493 -6.5045091 -6.5044976 -5.7618649 -5.7618642 -3.3046083 -3.3046065 -3.2771456 -3.2771451 -3.2564343 -3.2564329 -1.5117972 -1.5117077 -1.5109312 -1.5107429 -1.5072274 -1.5070374 -1.5043653 -1.5042052 -1.5039577 -1.5037500 -1.5032553 -1.5031535 -1.5020246 -1.5017854 -1.5004367 -1.5003862 -1.4988233 -1.4985359 -1.4968652 -1.4966407 -0.1617652 -0.1251138 0.0043388 0.0181586 0.2746981 0.2944164 0.3405030 0.3503543 0.4167364 0.4229540 0.4506769 0.4568755 0.4772330 0.4846324 0.4916271 0.5025387 0.5482630 0.5640648 0.6480661 0.6528333 0.6760851 0.6843984 0.7623468 0.8155837 0.8579730 0.8792306 0.9870392 1.0122760 1.0677198 1.1013141 1.1325884 1.1721819 1.2116051 1.2591545 1.3434221 1.4314648 1.4927901 1.4995453 1.5418346 1.5921934 1.6126436 1.6558163 1.6856848 1.7083988 1.7638064 1.8232930 1.8373737 1.8559302 1.9092416 1.9192602 1.9566327 1.9626151 1.9742837 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.35556 1328 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142006 -6.5141917 -6.5141787 -6.5141757 -6.5119862 -6.5119849 -6.5116620 -6.5116548 -6.5045654 -6.5045488 -6.5045067 -6.5044962 -5.7618609 -5.7618602 -3.3046786 -3.3046767 -3.2771388 -3.2771386 -3.2564285 -3.2564271 -1.5116572 -1.5114627 -1.5110605 -1.5108436 -1.5073915 -1.5071932 -1.5045188 -1.5043790 -1.5040763 -1.5038470 -1.5027822 -1.5027147 -1.5019867 -1.5017366 -1.5001795 -1.5001479 -1.4987892 -1.4985209 -1.4968438 -1.4966401 -0.1474136 -0.1120624 0.0132609 0.0255850 0.2597515 0.2798363 0.3407071 0.3502273 0.4120778 0.4200473 0.4516401 0.4554903 0.4730091 0.4818299 0.4889325 0.4995689 0.5480538 0.5636399 0.6492787 0.6526409 0.6720636 0.6822357 0.7663327 0.8098822 0.8558538 0.8743404 0.9804136 1.0087425 1.0515892 1.0831856 1.1281255 1.1623396 1.2158357 1.2402510 1.3276646 1.4082841 1.4755450 1.4983319 1.5424933 1.6011981 1.6148421 1.6591549 1.6948226 1.7154547 1.7660568 1.8349588 1.8647657 1.8873774 1.9106437 1.9142385 1.9453549 1.9556195 1.9866844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.37778 1329 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142066 -6.5142032 -6.5141887 -6.5141834 -6.5119854 -6.5119852 -6.5116617 -6.5116557 -6.5045662 -6.5045486 -6.5045047 -6.5044944 -5.7618573 -5.7618567 -3.3047415 -3.3047404 -3.2771328 -3.2771328 -3.2564232 -3.2564220 -1.5116337 -1.5113335 -1.5111315 -1.5108302 -1.5075124 -1.5073793 -1.5046850 -1.5045267 -1.5042005 -1.5040194 -1.5023457 -1.5023215 -1.5019315 -1.5017113 -1.4999675 -1.4998859 -1.4987499 -1.4985117 -1.4968202 -1.4966489 -0.1326810 -0.0990928 0.0211146 0.0318380 0.2441814 0.2634193 0.3425726 0.3491314 0.4067137 0.4179008 0.4518262 0.4525367 0.4723688 0.4792678 0.4877762 0.4982797 0.5477204 0.5626191 0.6505306 0.6526672 0.6697888 0.6829749 0.7694238 0.8006552 0.8486199 0.8784373 0.9735482 1.0069737 1.0368231 1.0669516 1.1266294 1.1517755 1.2210396 1.2245218 1.3169726 1.3849067 1.4576974 1.4888646 1.5489492 1.6112480 1.6221322 1.6630143 1.7027678 1.7208993 1.7671066 1.8304465 1.8782094 1.8943446 1.9056222 1.9283536 1.9470413 1.9647975 1.9970714 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.40000 1330 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142113 -6.5142094 -6.5141949 -6.5141900 -6.5119869 -6.5119841 -6.5116600 -6.5116581 -6.5045676 -6.5045496 -6.5045067 -6.5044920 -5.7618541 -5.7618537 -3.3047957 -3.3047953 -3.2771279 -3.2771276 -3.2564188 -3.2564177 -1.5116668 -1.5114120 -1.5110230 -1.5107407 -1.5076020 -1.5074456 -1.5048122 -1.5046952 -1.5042918 -1.5041691 -1.5020972 -1.5020086 -1.5017990 -1.5016666 -1.4997382 -1.4996973 -1.4987261 -1.4985061 -1.4967958 -1.4966682 -0.1178211 -0.0867009 0.0272312 0.0365762 0.2303812 0.2478758 0.3415947 0.3465916 0.4024063 0.4175553 0.4485033 0.4523280 0.4735726 0.4769836 0.4880695 0.4982359 0.5473108 0.5610827 0.6516809 0.6530634 0.6689290 0.6853271 0.7703767 0.7899710 0.8430608 0.8851211 0.9669175 1.0026686 1.0251152 1.0561788 1.1222787 1.1466123 1.2046088 1.2318658 1.3115070 1.3626212 1.4407478 1.4741460 1.5597979 1.6223322 1.6313015 1.6670083 1.7086759 1.7223966 1.7695451 1.8273176 1.8692366 1.8863709 1.8959191 1.9293173 1.9696677 1.9894706 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.42222 1331 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142131 -6.5141974 -6.5141944 -6.5119862 -6.5119837 -6.5116593 -6.5116567 -6.5045678 -6.5045478 -6.5045048 -6.5044904 -5.7618514 -5.7618511 -3.3048405 -3.3048401 -3.2771236 -3.2771235 -3.2564148 -3.2564139 -1.5117294 -1.5115137 -1.5108900 -1.5106463 -1.5076249 -1.5075320 -1.5049102 -1.5047677 -1.5043820 -1.5042386 -1.5020148 -1.5018320 -1.5015339 -1.5014941 -1.4995519 -1.4995205 -1.4986838 -1.4984934 -1.4967627 -1.4966742 -0.1032062 -0.0756447 0.0310477 0.0396219 0.2194441 0.2348274 0.3363695 0.3429632 0.4009996 0.4182945 0.4459858 0.4527544 0.4730918 0.4762110 0.4896206 0.4988708 0.5469137 0.5591918 0.6526336 0.6537496 0.6691815 0.6882912 0.7682564 0.7798532 0.8418471 0.8911458 0.9617101 0.9933828 1.0157419 1.0544203 1.1113633 1.1510817 1.1864029 1.2409646 1.3097320 1.3427001 1.4259341 1.4578233 1.5726044 1.6336206 1.6401206 1.6711578 1.7112534 1.7196708 1.7753294 1.8245788 1.8584825 1.8760399 1.8857598 1.9240321 1.9742554 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.44444 1332 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142192 -6.5142030 -6.5141999 -6.5119872 -6.5119811 -6.5116586 -6.5116566 -6.5045677 -6.5045475 -6.5045057 -6.5044872 -5.7618495 -5.7618492 -3.3048757 -3.3048751 -3.2771204 -3.2771202 -3.2564119 -3.2564110 -1.5117542 -1.5116328 -1.5107949 -1.5105710 -1.5076846 -1.5076236 -1.5049729 -1.5048485 -1.5045020 -1.5043175 -1.5019958 -1.5017833 -1.5013074 -1.5012833 -1.4994191 -1.4993732 -1.4986604 -1.4984984 -1.4967223 -1.4966707 -0.0893906 -0.0670304 0.0327149 0.0408621 0.2116562 0.2252233 0.3301525 0.3373830 0.4026477 0.4185463 0.4449344 0.4540543 0.4707559 0.4764801 0.4916048 0.4998001 0.5466362 0.5571949 0.6533587 0.6544890 0.6702038 0.6911086 0.7637887 0.7715829 0.8446713 0.8946941 0.9588109 0.9832109 1.0070795 1.0589309 1.1007226 1.1588948 1.1688001 1.2493442 1.3086044 1.3273640 1.4147589 1.4418842 1.5860341 1.6406620 1.6494877 1.6762036 1.7074288 1.7174696 1.7831884 1.8213202 1.8473022 1.8715200 1.8765981 1.9168223 1.9674501 1.9969219 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.40909 0.46667 1333 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142191 -6.5142093 -6.5142042 -6.5119874 -6.5119805 -6.5116579 -6.5116566 -6.5045679 -6.5045493 -6.5045042 -6.5044872 -5.7618481 -5.7618480 -3.3048997 -3.3048987 -3.2771183 -3.2771181 -3.2564101 -3.2564090 -1.5117995 -1.5116923 -1.5107255 -1.5105239 -1.5077435 -1.5076497 -1.5050272 -1.5049316 -1.5045323 -1.5043932 -1.5020191 -1.5017873 -1.5011453 -1.5011394 -1.4993169 -1.4992817 -1.4986526 -1.4984919 -1.4967129 -1.4966700 -0.0771989 -0.0622385 0.0333409 0.0403787 0.2067856 0.2193039 0.3252446 0.3315577 0.4059097 0.4175165 0.4448359 0.4563548 0.4680398 0.4765883 0.4931197 0.5007523 0.5465446 0.5554413 0.6538513 0.6550787 0.6715069 0.6931876 0.7597426 0.7651463 0.8494917 0.8951121 0.9584584 0.9748700 1.0009208 1.0627024 1.0964962 1.1505457 1.1687567 1.2553316 1.3049456 1.3196703 1.4088824 1.4277136 1.5988980 1.6396289 1.6609730 1.6822441 1.6993876 1.7161706 1.7905996 1.8184773 1.8376163 1.8672175 1.8745475 1.9091222 1.9613213 1.9908425 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.40909 0.48889 1334 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142184 -6.5142105 -6.5142038 -6.5119867 -6.5119799 -6.5116578 -6.5116556 -6.5045675 -6.5045492 -6.5045036 -6.5044865 -5.7618474 -5.7618473 -3.3049115 -3.3049103 -3.2771172 -3.2771170 -3.2564091 -3.2564080 -1.5118017 -1.5116888 -1.5106926 -1.5104961 -1.5077252 -1.5076785 -1.5050432 -1.5049511 -1.5045539 -1.5044210 -1.5020062 -1.5017740 -1.5010633 -1.5010511 -1.4992664 -1.4992361 -1.4986334 -1.4984839 -1.4967030 -1.4966705 -0.0678132 -0.0623900 0.0339411 0.0391089 0.2044685 0.2166218 0.3227581 0.3277620 0.4090057 0.4157412 0.4449607 0.4588737 0.4655451 0.4765985 0.4938531 0.5013765 0.5465774 0.5543719 0.6541008 0.6554013 0.6724350 0.6942302 0.7583648 0.7606626 0.8533394 0.8939494 0.9598739 0.9692931 0.9981398 1.0626567 1.0993359 1.1387201 1.1739347 1.2578511 1.3017177 1.3173070 1.4091812 1.4168200 1.6086915 1.6350612 1.6708738 1.6868645 1.6914512 1.7147532 1.7952032 1.8171733 1.8317233 1.8632678 1.8768416 1.9035095 1.9580518 1.9870177 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 97 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= 0.16667 0.45455 0.00000 1335 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141013 -6.5140947 -6.5140548 -6.5140486 -6.5119907 -6.5119897 -6.5116724 -6.5116705 -6.5045777 -6.5045736 -6.5045302 -6.5045125 -5.7619163 -5.7619156 -3.3036970 -3.3036949 -3.2772316 -3.2772308 -3.2565118 -3.2565090 -1.5161760 -1.5161044 -1.5102401 -1.5101911 -1.5085287 -1.5083342 -1.5052221 -1.5050671 -1.5034799 -1.5034029 -1.5025542 -1.5023787 -1.5016373 -1.5015924 -1.5014985 -1.5013947 -1.4990937 -1.4989326 -1.4970762 -1.4968763 -0.2653726 -0.2445798 -0.0801298 -0.0698019 0.2319165 0.2442203 0.3642389 0.3909201 0.4436665 0.4696346 0.4973089 0.4995150 0.5097221 0.5122890 0.5327514 0.5347355 0.5493534 0.5517345 0.7179013 0.7331974 0.8259237 0.8283471 0.8528190 0.8620317 1.0254126 1.0312408 1.0735372 1.0877939 1.1584614 1.1689022 1.3201411 1.3365953 1.4031098 1.4359555 1.4398939 1.4478264 1.4499311 1.4744690 1.5167300 1.5311352 1.5827060 1.5833036 1.5994581 1.6124216 1.6213816 1.6406258 1.7023963 1.7367742 1.7588548 1.7822952 1.7857614 1.8247667 1.8804591 1.9205541 1.9357133 1.9674142 1.9758675 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.02222 1336 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140967 -6.5140536 -6.5140511 -6.5119901 -6.5119889 -6.5116740 -6.5116714 -6.5045769 -6.5045743 -6.5045307 -6.5045131 -5.7619161 -5.7619153 -3.3037035 -3.3037009 -3.2772310 -3.2772303 -3.2565119 -3.2565083 -1.5161216 -1.5160445 -1.5101779 -1.5101424 -1.5085172 -1.5083903 -1.5052163 -1.5051106 -1.5034623 -1.5033920 -1.5025558 -1.5023468 -1.5016848 -1.5016331 -1.5015255 -1.5014205 -1.4991024 -1.4989579 -1.4970452 -1.4968757 -0.2648536 -0.2440669 -0.0796813 -0.0693611 0.2323740 0.2446828 0.3646524 0.3912829 0.4432870 0.4690341 0.4976172 0.4999054 0.5093475 0.5119460 0.5329875 0.5349306 0.5492884 0.5516436 0.7180020 0.7333180 0.8194353 0.8297074 0.8461312 0.8645230 1.0184318 1.0246006 1.0744548 1.0883788 1.1651564 1.1757715 1.3231481 1.3371176 1.4017977 1.4209022 1.4340576 1.4461178 1.4548611 1.4761634 1.5229210 1.5380219 1.5730178 1.5834371 1.6055173 1.6108634 1.6201681 1.6447116 1.7053833 1.7332398 1.7555598 1.7766575 1.7982635 1.8390245 1.8757756 1.9176842 1.9276319 1.9679379 1.9805524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.04444 1337 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5140976 -6.5140551 -6.5140539 -6.5119894 -6.5119878 -6.5116733 -6.5116717 -6.5045757 -6.5045731 -6.5045277 -6.5045130 -5.7619150 -5.7619143 -3.3037200 -3.3037187 -3.2772293 -3.2772286 -3.2565091 -3.2565068 -1.5160220 -1.5159459 -1.5100471 -1.5100094 -1.5085808 -1.5084222 -1.5052736 -1.5051487 -1.5034374 -1.5033489 -1.5025399 -1.5023456 -1.5017111 -1.5016175 -1.5015042 -1.5014409 -1.4991125 -1.4989311 -1.4970303 -1.4968409 -0.2632969 -0.2425292 -0.0783369 -0.0680408 0.2337423 0.2460667 0.3658864 0.3923663 0.4421804 0.4673499 0.4984163 0.5008505 0.5084297 0.5110738 0.5335874 0.5354003 0.5490886 0.5513740 0.7182721 0.7335859 0.8050223 0.8258377 0.8358679 0.8675933 1.0000031 1.0068993 1.0763514 1.0898258 1.1834899 1.1943480 1.3270555 1.3322287 1.3940810 1.4121628 1.4204110 1.4474229 1.4538962 1.4759008 1.5231506 1.5461459 1.5802930 1.5828702 1.6011756 1.6100745 1.6235651 1.6505326 1.7096321 1.7329083 1.7512439 1.7775587 1.8236241 1.8489606 1.8794169 1.9010491 1.9236463 1.9688264 1.9864773 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 97 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.06667 1338 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5141030 -6.5140593 -6.5140560 -6.5119879 -6.5119861 -6.5116724 -6.5116699 -6.5045739 -6.5045687 -6.5045264 -6.5045113 -5.7619134 -5.7619127 -3.3037493 -3.3037473 -3.2772265 -3.2772256 -3.2565058 -3.2565041 -1.5158558 -1.5158210 -1.5098395 -1.5097866 -1.5086561 -1.5084881 -1.5053391 -1.5052169 -1.5033800 -1.5033001 -1.5025140 -1.5023261 -1.5017806 -1.5016701 -1.5015323 -1.5014803 -1.4990893 -1.4989147 -1.4970166 -1.4967718 -0.2607050 -0.2399693 -0.0761018 -0.0658470 0.2360101 0.2483585 0.3679214 0.3941407 0.4403989 0.4648446 0.4991080 0.5016206 0.5075260 0.5102553 0.5342709 0.5357863 0.5487391 0.5509559 0.7185768 0.7336657 0.7853494 0.8072228 0.8355998 0.8704190 0.9744421 0.9820309 1.0783568 1.0916761 1.2096059 1.2202352 1.3141705 1.3195726 1.3823482 1.4148187 1.4238615 1.4432497 1.4533005 1.4741908 1.5117330 1.5456453 1.5784339 1.5928871 1.6029341 1.6142124 1.6282794 1.6610482 1.7069457 1.7442100 1.7525338 1.7882728 1.8377372 1.8486227 1.8773073 1.9047275 1.9321028 1.9643517 1.9881991 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.08889 1339 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5141056 -6.5140642 -6.5140622 -6.5119900 -6.5119839 -6.5116724 -6.5116699 -6.5045721 -6.5045671 -6.5045280 -6.5045127 -5.7619112 -5.7619104 -3.3037892 -3.3037864 -3.2772227 -3.2772219 -3.2565027 -3.2565009 -1.5156428 -1.5155586 -1.5095555 -1.5095185 -1.5087710 -1.5086131 -1.5054166 -1.5053185 -1.5032960 -1.5032154 -1.5025114 -1.5023259 -1.5019125 -1.5017724 -1.5016141 -1.5015362 -1.4991058 -1.4989111 -1.4969962 -1.4967720 -0.2570817 -0.2363914 -0.0729856 -0.0627900 0.2391555 0.2515361 0.3707210 0.3965570 0.4380093 0.4617625 0.4984538 0.5013211 0.5074482 0.5105807 0.5345643 0.5355575 0.5482923 0.5505172 0.7184780 0.7323787 0.7639748 0.7848687 0.8377267 0.8733271 0.9450006 0.9531140 1.0802144 1.0936778 1.2366183 1.2461257 1.2926161 1.3020342 1.3665193 1.4095661 1.4354380 1.4477957 1.4583355 1.4762084 1.5021520 1.5403124 1.5685095 1.5882517 1.6045672 1.6143732 1.6561920 1.6817015 1.7059911 1.7393734 1.7698839 1.7979063 1.8373862 1.8474672 1.8761052 1.9257616 1.9480287 1.9586100 1.9863484 1.9941516 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 98 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.11111 1340 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141157 -6.5141138 -6.5140736 -6.5140707 -6.5119852 -6.5119822 -6.5116688 -6.5116666 -6.5045688 -6.5045638 -6.5045275 -6.5045108 -5.7619083 -5.7619077 -3.3038382 -3.3038376 -3.2772172 -3.2772166 -3.2564982 -3.2564974 -1.5153902 -1.5152988 -1.5092060 -1.5091541 -1.5089262 -1.5087422 -1.5055191 -1.5053893 -1.5031881 -1.5030999 -1.5024931 -1.5023363 -1.5020169 -1.5019225 -1.5017126 -1.5015976 -1.4989880 -1.4988291 -1.4969706 -1.4967698 -0.2524321 -0.2318023 -0.0690021 -0.0588842 0.2431484 0.2555672 0.3742254 0.3995391 0.4350652 0.4582697 0.4959638 0.4993669 0.5086841 0.5122279 0.5332906 0.5345539 0.5478606 0.5503548 0.7161428 0.7259482 0.7463351 0.7652093 0.8405587 0.8761270 0.9139804 0.9225046 1.0817694 1.0956580 1.2373215 1.2489538 1.2969540 1.3041643 1.3435360 1.3891830 1.4396255 1.4616069 1.4698768 1.4850535 1.4953946 1.5376122 1.5642589 1.5785394 1.6043623 1.6160299 1.6837729 1.7063038 1.7082156 1.7306998 1.7814376 1.8022709 1.8365273 1.8492144 1.8872772 1.9365843 1.9586131 1.9648261 1.9901908 1.9994592 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.13333 1341 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141211 -6.5140849 -6.5140831 -6.5119869 -6.5119848 -6.5116697 -6.5116663 -6.5045688 -6.5045636 -6.5045275 -6.5045127 -5.7619050 -5.7619044 -3.3038975 -3.3038967 -3.2772120 -3.2772113 -3.2564936 -3.2564929 -1.5150764 -1.5149935 -1.5091280 -1.5089584 -1.5088001 -1.5087361 -1.5056628 -1.5055470 -1.5031137 -1.5030576 -1.5025357 -1.5024369 -1.5021543 -1.5020466 -1.5017987 -1.5016760 -1.4989764 -1.4988242 -1.4969639 -1.4967987 -0.2467648 -0.2262109 -0.0641709 -0.0541521 0.2479437 0.2603997 0.3783368 0.4029302 0.4315784 0.4544401 0.4922074 0.4959646 0.5106270 0.5143281 0.5294927 0.5324559 0.5476074 0.5507218 0.7048816 0.7141246 0.7360439 0.7554404 0.8435644 0.8748222 0.8846344 0.8942473 1.0826721 1.0973056 1.2118342 1.2260071 1.3145551 1.3261791 1.3305211 1.3627713 1.4426025 1.4667292 1.4773212 1.4854629 1.5006794 1.5386349 1.5727259 1.5802328 1.6075387 1.6170414 1.6893071 1.7022566 1.7275673 1.7407074 1.7837961 1.8064086 1.8401878 1.8586769 1.8961102 1.9503948 1.9649202 1.9741874 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.15556 1342 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141279 -6.5141250 -6.5140936 -6.5140884 -6.5119867 -6.5119839 -6.5116691 -6.5116619 -6.5045681 -6.5045609 -6.5045236 -6.5045127 -5.7619012 -5.7619006 -3.3039637 -3.3039634 -3.2772055 -3.2772049 -3.2564874 -3.2564871 -1.5147013 -1.5145737 -1.5092975 -1.5091293 -1.5082847 -1.5082086 -1.5057933 -1.5057014 -1.5030826 -1.5029905 -1.5025015 -1.5024727 -1.5022437 -1.5021597 -1.5017941 -1.5016909 -1.4989442 -1.4988041 -1.4969281 -1.4968345 -0.2400896 -0.2196294 -0.0585179 -0.0486228 0.2534788 0.2659668 0.3828833 0.4064236 0.4275802 0.4502853 0.4873717 0.4912412 0.5123019 0.5162482 0.5237661 0.5284838 0.5476977 0.5515425 0.6880961 0.6986905 0.7326621 0.7536404 0.8424082 0.8528634 0.8600697 0.8883072 1.0822046 1.0979387 1.1838813 1.1997035 1.2862968 1.3293553 1.3436324 1.3624642 1.4484014 1.4700749 1.4756953 1.4872065 1.5041886 1.5418647 1.5884081 1.5967644 1.6144293 1.6190786 1.6824224 1.6966290 1.7325393 1.7551546 1.7858781 1.8146171 1.8506833 1.8722535 1.9074120 1.9646443 1.9826526 1.9887257 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.17778 1343 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141352 -6.5141332 -6.5141032 -6.5140984 -6.5119876 -6.5119854 -6.5116673 -6.5116626 -6.5045671 -6.5045593 -6.5045237 -6.5045139 -5.7618970 -5.7618965 -3.3040372 -3.3040367 -3.2771986 -3.2771983 -3.2564816 -3.2564811 -1.5142796 -1.5142058 -1.5095101 -1.5093167 -1.5077234 -1.5077155 -1.5059407 -1.5058333 -1.5031537 -1.5030428 -1.5025694 -1.5024987 -1.5022975 -1.5022475 -1.5017825 -1.5016969 -1.4989550 -1.4987885 -1.4968917 -1.4968130 -0.2324206 -0.2120747 -0.0520791 -0.0423357 0.2596644 0.2721678 0.3875084 0.4091663 0.4233448 0.4458319 0.4812393 0.4848549 0.5115920 0.5169890 0.5186740 0.5232744 0.5480563 0.5525768 0.6734884 0.6830132 0.7323744 0.7536573 0.8189781 0.8288013 0.8554074 0.8913896 1.0790316 1.0958988 1.1590948 1.1761348 1.2567846 1.3007241 1.3384672 1.3783725 1.4590488 1.4736033 1.4817491 1.4947924 1.5099915 1.5472820 1.5912848 1.6072209 1.6184043 1.6386306 1.6852177 1.6922934 1.7367769 1.7561875 1.7817604 1.8208942 1.8757792 1.8986946 1.9193167 1.9781561 1.9955954 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= 0.16667 0.45455 0.20000 1344 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141434 -6.5141415 -6.5141145 -6.5141139 -6.5119872 -6.5119868 -6.5116662 -6.5116622 -6.5045661 -6.5045591 -6.5045222 -6.5045133 -5.7618926 -5.7618921 -3.3041160 -3.3041157 -3.2771913 -3.2771908 -3.2564749 -3.2564748 -1.5139063 -1.5138251 -1.5097138 -1.5095561 -1.5072020 -1.5071669 -1.5060955 -1.5059865 -1.5032803 -1.5031604 -1.5027091 -1.5025975 -1.5022879 -1.5022125 -1.5017256 -1.5016341 -1.4989328 -1.4987656 -1.4969121 -1.4968088 -0.2237763 -0.2035679 -0.0449021 -0.0353445 0.2663653 0.2788519 0.3913406 0.4085396 0.4204420 0.4414499 0.4736046 0.4765705 0.5062863 0.5129474 0.5178097 0.5206050 0.5485270 0.5536773 0.6626691 0.6704325 0.7319991 0.7516145 0.7939584 0.8059849 0.8590002 0.8948476 1.0714034 1.0880612 1.1416154 1.1580989 1.2279037 1.2712188 1.3205972 1.3714602 1.4649770 1.4786052 1.4922966 1.5163670 1.5253840 1.5555471 1.5840229 1.6042874 1.6266163 1.6529282 1.6914208 1.7017645 1.7510776 1.7530920 1.7773660 1.8245209 1.9109138 1.9239889 1.9415001 1.9892183 1.9981093 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 94 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= 0.16667 0.45455 0.22222 1345 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141517 -6.5141501 -6.5141249 -6.5141244 -6.5119865 -6.5119855 -6.5116669 -6.5116613 -6.5045657 -6.5045578 -6.5045205 -6.5045117 -5.7618880 -5.7618875 -3.3041984 -3.3041981 -3.2771838 -3.2771830 -3.2564683 -3.2564680 -1.5135204 -1.5134449 -1.5099109 -1.5097577 -1.5067060 -1.5066508 -1.5061631 -1.5060959 -1.5034395 -1.5033201 -1.5028757 -1.5027563 -1.5022257 -1.5021051 -1.5016402 -1.5015152 -1.4989062 -1.4987445 -1.4968819 -1.4968049 -0.2141804 -0.1941378 -0.0370507 -0.0277208 0.2733704 0.2857787 0.3919582 0.4022176 0.4199202 0.4387394 0.4650474 0.4670535 0.5005167 0.5063669 0.5168812 0.5198303 0.5490025 0.5548085 0.6555036 0.6616520 0.7286472 0.7429372 0.7749081 0.7927824 0.8628260 0.8974769 1.0587129 1.0733159 1.1330157 1.1463034 1.2007631 1.2427957 1.2975548 1.3512553 1.4606117 1.4827929 1.4998074 1.5321823 1.5517857 1.5639424 1.5861771 1.6021526 1.6373226 1.6564501 1.6881517 1.7106668 1.7579270 1.7715750 1.7945687 1.8300125 1.9295523 1.9550562 1.9768546 1.9973433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.24444 1346 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141627 -6.5141556 -6.5141351 -6.5141340 -6.5119861 -6.5119849 -6.5116638 -6.5116600 -6.5045643 -6.5045579 -6.5045162 -6.5045084 -5.7618832 -5.7618827 -3.3042832 -3.3042820 -3.2771757 -3.2771749 -3.2564614 -3.2564604 -1.5130989 -1.5130378 -1.5101236 -1.5099850 -1.5065668 -1.5064648 -1.5058417 -1.5057988 -1.5036132 -1.5035095 -1.5030733 -1.5029114 -1.5021577 -1.5020213 -1.5014444 -1.5013430 -1.4988719 -1.4986926 -1.4968687 -1.4967774 -0.2036644 -0.1838220 -0.0286104 -0.0195595 0.2803111 0.2925257 0.3853007 0.3918830 0.4209687 0.4393166 0.4569055 0.4579544 0.4956273 0.5001847 0.5145353 0.5180249 0.5494690 0.5559851 0.6512888 0.6562469 0.7191338 0.7276768 0.7655039 0.7901108 0.8658982 0.8983047 1.0430393 1.0559788 1.1289300 1.1377815 1.1771846 1.2165839 1.2736159 1.3267675 1.4481857 1.4827745 1.5027498 1.5365995 1.5557665 1.5801699 1.5945431 1.6212768 1.6553681 1.6621578 1.6808828 1.7067510 1.7641727 1.7979904 1.8347136 1.8410933 1.9382195 1.9782223 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.26667 1347 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141680 -6.5141648 -6.5141484 -6.5141444 -6.5119876 -6.5119843 -6.5116639 -6.5116590 -6.5045644 -6.5045550 -6.5045148 -6.5045067 -5.7618785 -5.7618779 -3.3043681 -3.3043669 -3.2771681 -3.2771671 -3.2564544 -3.2564533 -1.5127067 -1.5126693 -1.5103532 -1.5102104 -1.5067133 -1.5066179 -1.5052665 -1.5052392 -1.5038184 -1.5037021 -1.5032356 -1.5030860 -1.5020641 -1.5019502 -1.5012219 -1.5011509 -1.4988513 -1.4986737 -1.4968592 -1.4967699 -0.1922696 -0.1726718 -0.0196980 -0.0109917 0.2864578 0.2982584 0.3723576 0.3781247 0.4240900 0.4409234 0.4495340 0.4521789 0.4913628 0.4948622 0.5104028 0.5146425 0.5499252 0.5571969 0.6492154 0.6534071 0.7056356 0.7113474 0.7642517 0.7927498 0.8674708 0.8962968 1.0276140 1.0402642 1.1234303 1.1275558 1.1603648 1.1941750 1.2513932 1.3017512 1.4297785 1.4732273 1.5063073 1.5339516 1.5556837 1.5833952 1.6125685 1.6301090 1.6654023 1.6804872 1.6938086 1.7141150 1.7683655 1.8196624 1.8661769 1.8792694 1.9450253 1.9778967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.28889 1348 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141754 -6.5141724 -6.5141574 -6.5141565 -6.5119889 -6.5119871 -6.5116639 -6.5116581 -6.5045663 -6.5045556 -6.5045115 -6.5045068 -5.7618737 -5.7618733 -3.3044513 -3.3044508 -3.2771603 -3.2771595 -3.2564477 -3.2564472 -1.5123388 -1.5122988 -1.5105573 -1.5104673 -1.5068769 -1.5067914 -1.5046789 -1.5046407 -1.5040049 -1.5039012 -1.5034189 -1.5032964 -1.5020626 -1.5019463 -1.5009711 -1.5009059 -1.4988303 -1.4986610 -1.4968522 -1.4967608 -0.1800515 -0.1607554 -0.0104710 -0.0021924 0.2901955 0.3012175 0.3582521 0.3633389 0.4270595 0.4373678 0.4471949 0.4508877 0.4873139 0.4901597 0.5048046 0.5098881 0.5503756 0.5583618 0.6485997 0.6522891 0.6928776 0.6973127 0.7668670 0.7972437 0.8669364 0.8907681 1.0148302 1.0281175 1.1090507 1.1170275 1.1501287 1.1774912 1.2332574 1.2782534 1.4080134 1.4553321 1.5100578 1.5262899 1.5594730 1.5880086 1.6147913 1.6351460 1.6620147 1.6895956 1.7339254 1.7501829 1.7740042 1.8292138 1.9016905 1.9219700 1.9496005 1.9725386 1.9974081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.31111 1349 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141832 -6.5141790 -6.5141658 -6.5141636 -6.5119893 -6.5119875 -6.5116625 -6.5116580 -6.5045627 -6.5045548 -6.5045093 -6.5045052 -5.7618691 -5.7618688 -3.3045321 -3.3045314 -3.2771530 -3.2771524 -3.2564408 -3.2564404 -1.5120206 -1.5120058 -1.5107796 -1.5106619 -1.5070305 -1.5069485 -1.5042686 -1.5041300 -1.5040393 -1.5040216 -1.5035092 -1.5033995 -1.5020157 -1.5018911 -1.5007232 -1.5006411 -1.4988017 -1.4986473 -1.4968503 -1.4967072 -0.1670851 -0.1481672 -0.0011464 0.0066030 0.2882413 0.2984481 0.3477815 0.3524225 0.4269924 0.4308586 0.4480003 0.4534275 0.4829793 0.4858289 0.4988768 0.5045916 0.5507776 0.5593525 0.6489044 0.6521293 0.6829553 0.6868370 0.7710846 0.8017531 0.8642830 0.8821102 1.0055482 1.0196939 1.0920833 1.1029504 1.1409354 1.1660935 1.2214990 1.2579965 1.3851120 1.4331602 1.5106730 1.5146994 1.5651495 1.5947377 1.6100623 1.6420533 1.6632391 1.6952691 1.7733193 1.7867829 1.7969926 1.8340720 1.9277854 1.9455161 1.9564579 1.9691885 1.9925270 1.9983207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.33333 1350 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141923 -6.5141863 -6.5141715 -6.5141694 -6.5119883 -6.5119864 -6.5116621 -6.5116597 -6.5045627 -6.5045548 -6.5045072 -6.5045010 -5.7618647 -5.7618644 -3.3046081 -3.3046076 -3.2771456 -3.2771455 -3.2564344 -3.2564336 -1.5117952 -1.5117266 -1.5109218 -1.5108145 -1.5072054 -1.5071040 -1.5043480 -1.5042818 -1.5039495 -1.5038156 -1.5032414 -1.5032018 -1.5019625 -1.5018389 -1.5004410 -1.5004176 -1.4987378 -1.4986215 -1.4968352 -1.4967054 -0.1534715 -0.1350383 0.0079795 0.0150806 0.2781422 0.2883289 0.3434598 0.3488012 0.4230933 0.4247165 0.4509275 0.4557000 0.4780895 0.4820084 0.4941405 0.5000139 0.5510821 0.5600433 0.6497171 0.6523296 0.6761612 0.6802648 0.7757167 0.8044365 0.8604439 0.8723323 0.9987523 1.0139613 1.0770788 1.0864802 1.1305610 1.1559382 1.2168547 1.2424809 1.3627189 1.4093757 1.4989366 1.5064357 1.5716029 1.6023117 1.6105287 1.6484133 1.6687921 1.7015723 1.7837093 1.8304373 1.8321479 1.8473089 1.9275064 1.9431138 1.9565407 1.9720097 1.9751192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.35556 1351 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142012 -6.5141995 -6.5141815 -6.5141777 -6.5119891 -6.5119865 -6.5116616 -6.5116600 -6.5045624 -6.5045555 -6.5045069 -6.5044995 -5.7618608 -5.7618604 -3.3046788 -3.3046773 -3.2771392 -3.2771387 -3.2564281 -3.2564280 -1.5116339 -1.5115224 -1.5110681 -1.5109471 -1.5073656 -1.5072881 -1.5045305 -1.5044457 -1.5040562 -1.5039582 -1.5027839 -1.5027554 -1.5019617 -1.5017908 -1.5002073 -1.5001736 -1.4987141 -1.4986125 -1.4968204 -1.4966948 -0.1393535 -0.1215569 0.0165009 0.0228402 0.2630581 0.2732373 0.3439348 0.3488577 0.4167809 0.4198495 0.4534773 0.4561169 0.4741169 0.4789222 0.4913592 0.4971596 0.5512533 0.5603484 0.6507459 0.6525445 0.6720218 0.6773410 0.7795958 0.8032088 0.8556811 0.8661294 0.9919262 1.0096054 1.0643347 1.0712910 1.1210938 1.1440947 1.2177424 1.2318659 1.3423318 1.3854945 1.4817703 1.4953535 1.5791663 1.6105742 1.6175656 1.6553266 1.6764295 1.7081321 1.7902664 1.8316147 1.8728827 1.8860211 1.9191018 1.9377617 1.9476517 1.9583581 1.9772447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.37778 1352 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142028 -6.5141875 -6.5141845 -6.5119881 -6.5119846 -6.5116602 -6.5116597 -6.5045625 -6.5045551 -6.5045050 -6.5044969 -5.7618571 -5.7618569 -3.3047409 -3.3047409 -3.2771330 -3.2771329 -3.2564229 -3.2564225 -1.5115637 -1.5114153 -1.5110810 -1.5109160 -1.5074794 -1.5074046 -1.5046675 -1.5046027 -1.5041570 -1.5040808 -1.5023500 -1.5023318 -1.5019135 -1.5017477 -1.4999684 -1.4999156 -1.4986841 -1.4985884 -1.4967926 -1.4966957 -0.1249329 -0.1079990 0.0238861 0.0294153 0.2472099 0.2568828 0.3451604 0.3483627 0.4107969 0.4162273 0.4541553 0.4542364 0.4728714 0.4766170 0.4904827 0.4961777 0.5512928 0.5602405 0.6517701 0.6527950 0.6700436 0.6771987 0.7811725 0.7973413 0.8504102 0.8674270 0.9835514 1.0043773 1.0519055 1.0609841 1.1147770 1.1320066 1.2216185 1.2241912 1.3255821 1.3626189 1.4638604 1.4802635 1.5882082 1.6207426 1.6272112 1.6632605 1.6846558 1.7142250 1.7958448 1.8277487 1.8844150 1.9022862 1.9151821 1.9410023 1.9537843 1.9588629 1.9797424 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.40000 1353 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142095 -6.5142080 -6.5141905 -6.5141894 -6.5119851 -6.5119840 -6.5116594 -6.5116577 -6.5045622 -6.5045521 -6.5045024 -6.5044948 -5.7618539 -5.7618538 -3.3047952 -3.3047948 -3.2771279 -3.2771276 -3.2564183 -3.2564176 -1.5115948 -1.5114547 -1.5109573 -1.5108137 -1.5075604 -1.5074643 -1.5047775 -1.5046852 -1.5042448 -1.5041755 -1.5020381 -1.5019853 -1.5017808 -1.5016665 -1.4997174 -1.4997026 -1.4986495 -1.4985533 -1.4967216 -1.4966947 -0.1105042 -0.0947765 0.0295026 0.0343496 0.2329712 0.2417382 0.3435434 0.3459119 0.4069046 0.4148097 0.4512338 0.4537085 0.4730866 0.4749834 0.4912143 0.4965447 0.5512470 0.5597457 0.6526933 0.6532078 0.6697515 0.6787671 0.7790409 0.7885060 0.8489373 0.8732217 0.9744361 0.9958245 1.0386867 1.0568225 1.1082951 1.1267937 1.2153981 1.2271985 1.3140523 1.3418495 1.4464239 1.4635031 1.5983073 1.6321470 1.6373597 1.6719768 1.6927236 1.7188083 1.7998808 1.8235343 1.8739068 1.8892805 1.9089648 1.9332695 1.9698734 1.9825603 1.9968321 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.42222 1354 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142163 -6.5142134 -6.5141970 -6.5141947 -6.5119851 -6.5119843 -6.5116587 -6.5116573 -6.5045633 -6.5045527 -6.5045011 -6.5044931 -5.7618513 -5.7618512 -3.3048404 -3.3048400 -3.2771237 -3.2771234 -3.2564148 -3.2564138 -1.5116759 -1.5115469 -1.5108437 -1.5107158 -1.5076018 -1.5075525 -1.5048920 -1.5048123 -1.5043468 -1.5042774 -1.5019557 -1.5018616 -1.5015444 -1.5014893 -1.4995402 -1.4995264 -1.4986156 -1.4985471 -1.4967130 -1.4966960 -0.0965051 -0.0825199 0.0328193 0.0373180 0.2215548 0.2292619 0.3382512 0.3415482 0.4061485 0.4153557 0.4486787 0.4531438 0.4723838 0.4744607 0.4928875 0.4975597 0.5511899 0.5589534 0.6534281 0.6538129 0.6706541 0.6811859 0.7734743 0.7790851 0.8522947 0.8806628 0.9660221 0.9846368 1.0257732 1.0547836 1.1017339 1.1311378 1.2043524 1.2316108 1.3081184 1.3247843 1.4305420 1.4467829 1.6087988 1.6423873 1.6482118 1.6810869 1.7000062 1.7206500 1.8015838 1.8208399 1.8614565 1.8741463 1.8979166 1.9235816 1.9762853 1.9827141 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.44444 1355 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142216 -6.5142198 -6.5142024 -6.5142001 -6.5119855 -6.5119833 -6.5116586 -6.5116574 -6.5045637 -6.5045539 -6.5044996 -6.5044922 -5.7618494 -5.7618493 -3.3048755 -3.3048751 -3.2771204 -3.2771203 -3.2564118 -3.2564111 -1.5117270 -1.5116294 -1.5107530 -1.5106387 -1.5076724 -1.5076476 -1.5049813 -1.5049077 -1.5044411 -1.5043589 -1.5019516 -1.5018342 -1.5013207 -1.5012813 -1.4994026 -1.4993900 -1.4986022 -1.4985396 -1.4967033 -1.4966887 -0.0835962 -0.0721762 0.0338917 0.0382241 0.2134146 0.2202392 0.3318875 0.3355298 0.4079060 0.4165607 0.4470257 0.4530460 0.4709819 0.4744376 0.4946052 0.4987251 0.5512024 0.5580118 0.6539818 0.6544706 0.6722398 0.6837720 0.7666314 0.7706733 0.8587715 0.8877593 0.9593481 0.9732566 1.0147645 1.0497470 1.1020892 1.1395250 1.1910394 1.2332085 1.3056939 1.3139837 1.4174837 1.4313671 1.6189019 1.6489975 1.6604092 1.6899659 1.7060115 1.7190725 1.8017446 1.8195684 1.8495051 1.8629080 1.8881760 1.9138750 1.9700820 1.9931351 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.45455 0.46667 1356 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142256 -6.5142200 -6.5142063 -6.5142039 -6.5119855 -6.5119801 -6.5116574 -6.5116566 -6.5045641 -6.5045543 -6.5044995 -6.5044881 -5.7618480 -5.7618480 -3.3048993 -3.3048987 -3.2771182 -3.2771181 -3.2564096 -3.2564093 -1.5117434 -1.5116998 -1.5106944 -1.5105717 -1.5077315 -1.5076447 -1.5050229 -1.5049654 -1.5045242 -1.5043895 -1.5019493 -1.5018157 -1.5011542 -1.5011262 -1.4992976 -1.4992635 -1.4986072 -1.4985238 -1.4966911 -1.4966740 -0.0727573 -0.0650480 0.0336648 0.0374364 0.2084077 0.2147506 0.3265958 0.3297704 0.4106620 0.4172191 0.4462028 0.4534433 0.4696787 0.4743795 0.4957786 0.4997254 0.5513113 0.5571308 0.6543754 0.6549949 0.6739303 0.6859199 0.7611031 0.7639901 0.8659354 0.8928589 0.9549832 0.9638692 1.0069712 1.0426348 1.1084966 1.1482779 1.1777150 1.2311936 1.3036459 1.3110922 1.4087487 1.4185090 1.6275731 1.6521454 1.6721600 1.6976510 1.7101107 1.7144833 1.8017832 1.8184211 1.8392746 1.8571192 1.8814228 1.9056793 1.9664729 1.9890811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2529.867 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.45455 0.48889 1357 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142277 -6.5142228 -6.5142112 -6.5142060 -6.5119876 -6.5119795 -6.5116570 -6.5116566 -6.5045642 -6.5045549 -6.5044994 -6.5044876 -5.7618474 -5.7618473 -3.3049118 -3.3049109 -3.2771171 -3.2771169 -3.2564084 -3.2564083 -1.5117885 -1.5117535 -1.5106546 -1.5105619 -1.5077495 -1.5076777 -1.5050464 -1.5050172 -1.5045359 -1.5044787 -1.5019500 -1.5018079 -1.5010705 -1.5010339 -1.4992662 -1.4992258 -1.4985959 -1.4984940 -1.4967098 -1.4966690 -0.0653192 -0.0624973 0.0334081 0.0361352 0.2060898 0.2122786 0.3237229 0.3262198 0.4129426 0.4170053 0.4459088 0.4539131 0.4688489 0.4743290 0.4963165 0.5003047 0.5514364 0.5565721 0.6545818 0.6552827 0.6750368 0.6871313 0.7585257 0.7598035 0.8709333 0.8951280 0.9530677 0.9583540 1.0030535 1.0377027 1.1150356 1.1539599 1.1684342 1.2281778 1.3030027 1.3111384 1.4056675 1.4097709 1.6330623 1.6528048 1.6806507 1.7031758 1.7080359 1.7126519 1.8019528 1.8174713 1.8332261 1.8552036 1.8780327 1.9007743 1.9657341 1.9824620 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 98 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 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.00000 1358 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140994 -6.5140484 -6.5140484 -6.5119867 -6.5119867 -6.5116686 -6.5116686 -6.5045750 -6.5045750 -6.5045158 -6.5045158 -5.7619159 -5.7619159 -3.3036958 -3.3036958 -3.2772305 -3.2772305 -3.2565095 -3.2565095 -1.5160931 -1.5160931 -1.5101489 -1.5101489 -1.5083984 -1.5083984 -1.5051500 -1.5051500 -1.5034239 -1.5034239 -1.5023714 -1.5023714 -1.5016246 -1.5016246 -1.5014581 -1.5014581 -1.4989705 -1.4989705 -1.4969601 -1.4969601 -0.2553592 -0.2553592 -0.0748675 -0.0748675 0.2383195 0.2383195 0.3779351 0.3779351 0.4566585 0.4566585 0.4983341 0.4983341 0.5110527 0.5110527 0.5336593 0.5336593 0.5505038 0.5505038 0.7238667 0.7238667 0.8402789 0.8402789 0.8444421 0.8444421 1.0284316 1.0284316 1.0791085 1.0791085 1.1633357 1.1633357 1.3282267 1.3282267 1.4383280 1.4383280 1.4454107 1.4454107 1.4476465 1.4476465 1.5247096 1.5247096 1.5951206 1.5951206 1.6016430 1.6016430 1.6184761 1.6184761 1.7314733 1.7314733 1.7580148 1.7580148 1.8053308 1.8053308 1.9055390 1.9055390 1.9444954 1.9444954 1.9916425 1.9916425 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 98 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.02222 1359 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140972 -6.5140972 -6.5140540 -6.5140540 -6.5119887 -6.5119887 -6.5116700 -6.5116700 -6.5045755 -6.5045755 -6.5045169 -6.5045169 -5.7619156 -5.7619156 -3.3037020 -3.3037020 -3.2772300 -3.2772300 -3.2565091 -3.2565091 -1.5160703 -1.5160703 -1.5101380 -1.5101380 -1.5084837 -1.5084837 -1.5051662 -1.5051662 -1.5034245 -1.5034245 -1.5023898 -1.5023898 -1.5016290 -1.5016290 -1.5014773 -1.5014773 -1.4989843 -1.4989843 -1.4969589 -1.4969589 -0.2548429 -0.2548429 -0.0744229 -0.0744229 0.2387778 0.2387778 0.3783232 0.3783232 0.4561958 0.4561958 0.4986766 0.4986766 0.5106830 0.5106830 0.5338790 0.5338790 0.5504170 0.5504170 0.7239788 0.7239788 0.8323268 0.8323268 0.8477239 0.8477239 1.0216300 1.0216300 1.0798289 1.0798289 1.1701376 1.1701376 1.3302094 1.3302094 1.4257537 1.4257537 1.4403812 1.4403812 1.4561168 1.4561168 1.5325206 1.5325206 1.5878844 1.5878844 1.5964784 1.5964784 1.6298845 1.6298845 1.7302193 1.7302193 1.7532326 1.7532326 1.8195435 1.8195435 1.8974152 1.8974152 1.9441529 1.9441529 1.9966033 1.9966033 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.04444 1360 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5141008 -6.5140553 -6.5140553 -6.5119873 -6.5119873 -6.5116713 -6.5116713 -6.5045743 -6.5045743 -6.5045188 -6.5045188 -5.7619147 -5.7619147 -3.3037198 -3.3037198 -3.2772283 -3.2772283 -3.2565080 -3.2565080 -1.5159704 -1.5159704 -1.5100079 -1.5100079 -1.5085091 -1.5085091 -1.5052265 -1.5052265 -1.5033951 -1.5033951 -1.5023966 -1.5023966 -1.5017038 -1.5017038 -1.5014951 -1.5014951 -1.4990098 -1.4990098 -1.4969284 -1.4969284 -0.2532951 -0.2532951 -0.0730905 -0.0730905 0.2401488 0.2401488 0.3794828 0.3794828 0.4548538 0.4548538 0.4995333 0.4995333 0.5097511 0.5097511 0.5344281 0.5344281 0.5501532 0.5501532 0.7242746 0.7242746 0.8166908 0.8166908 0.8505960 0.8505960 1.0035775 1.0035775 1.0814570 1.0814570 1.1886473 1.1886473 1.3302859 1.3302859 1.4104640 1.4104640 1.4358506 1.4358506 1.4603842 1.4603842 1.5392791 1.5392791 1.5829665 1.5829665 1.5971937 1.5971937 1.6376302 1.6376302 1.7291825 1.7291825 1.7540306 1.7540306 1.8453436 1.8453436 1.8796807 1.8796807 1.9461640 1.9461640 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.06667 1361 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5141025 -6.5140562 -6.5140562 -6.5119841 -6.5119841 -6.5116704 -6.5116704 -6.5045713 -6.5045713 -6.5045175 -6.5045175 -5.7619130 -5.7619130 -3.3037482 -3.3037482 -3.2772255 -3.2772255 -3.2565052 -3.2565052 -1.5158073 -1.5158073 -1.5097898 -1.5097898 -1.5085478 -1.5085478 -1.5052783 -1.5052783 -1.5033297 -1.5033297 -1.5023768 -1.5023768 -1.5017345 -1.5017345 -1.5014942 -1.5014942 -1.4989980 -1.4989980 -1.4968820 -1.4968820 -0.2507178 -0.2507178 -0.0708759 -0.0708759 0.2424204 0.2424204 0.3813903 0.3813903 0.4527685 0.4527685 0.5003187 0.5003187 0.5088122 0.5088122 0.5350067 0.5350067 0.5497183 0.5497183 0.7245547 0.7245547 0.7961781 0.7961781 0.8531675 0.8531675 0.9783600 0.9783600 1.0833612 1.0833612 1.2147360 1.2147360 1.3174845 1.3174845 1.4040229 1.4040229 1.4339501 1.4339501 1.4630996 1.4630996 1.5321495 1.5321495 1.5855690 1.5855690 1.6007343 1.6007343 1.6452141 1.6452141 1.7302123 1.7302123 1.7664489 1.7664489 1.8497236 1.8497236 1.8817873 1.8817873 1.9522130 1.9522130 1.9918363 1.9918363 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.08889 1362 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5141113 -6.5140632 -6.5140632 -6.5119840 -6.5119840 -6.5116696 -6.5116696 -6.5045703 -6.5045703 -6.5045164 -6.5045164 -5.7619108 -5.7619108 -3.3037883 -3.3037883 -3.2772217 -3.2772217 -3.2565014 -3.2565014 -1.5156292 -1.5156292 -1.5095112 -1.5095112 -1.5086799 -1.5086799 -1.5053734 -1.5053734 -1.5032526 -1.5032526 -1.5023641 -1.5023641 -1.5018434 -1.5018434 -1.5015926 -1.5015926 -1.4989648 -1.4989648 -1.4968784 -1.4968784 -0.2471153 -0.2471153 -0.0677893 -0.0677893 0.2455703 0.2455703 0.3839970 0.3839970 0.4500834 0.4500834 0.4998647 0.4998647 0.5088948 0.5088948 0.5351202 0.5351202 0.5491664 0.5491664 0.7241946 0.7241946 0.7737497 0.7737497 0.8559488 0.8559488 0.9491603 0.9491603 1.0852916 1.0852916 1.2413329 1.2413329 1.2977669 1.2977669 1.3896023 1.3896023 1.4460136 1.4460136 1.4668549 1.4668549 1.5250756 1.5250756 1.5758095 1.5758095 1.6027673 1.6027673 1.6692639 1.6692639 1.7294736 1.7294736 1.7811436 1.7811436 1.8374026 1.8374026 1.9014519 1.9014519 1.9594339 1.9594339 1.9868633 1.9868633 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.50000 0.11111 1363 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141157 -6.5141157 -6.5140755 -6.5140755 -6.5119845 -6.5119845 -6.5116678 -6.5116678 -6.5045685 -6.5045685 -6.5045175 -6.5045175 -5.7619080 -5.7619080 -3.3038382 -3.3038382 -3.2772169 -3.2772169 -3.2564976 -3.2564976 -1.5153519 -1.5153519 -1.5091932 -1.5091932 -1.5088614 -1.5088614 -1.5054639 -1.5054639 -1.5031539 -1.5031539 -1.5024042 -1.5024042 -1.5019965 -1.5019965 -1.5016745 -1.5016745 -1.4989042 -1.4989042 -1.4968944 -1.4968944 -0.2424937 -0.2424937 -0.0638449 -0.0638449 0.2495659 0.2495659 0.3872236 0.3872236 0.4469146 0.4469146 0.4976297 0.4976297 0.5103628 0.5103628 0.5340784 0.5340784 0.5487369 0.5487369 0.7209110 0.7209110 0.7539105 0.7539105 0.8589591 0.8589591 0.9182463 0.9182463 1.0870862 1.0870862 1.2431786 1.2431786 1.3012090 1.3012090 1.3658697 1.3658697 1.4575146 1.4575146 1.4767617 1.4767617 1.5204594 1.5204594 1.5667998 1.5667998 1.6044817 1.6044817 1.6970674 1.6970674 1.7265578 1.7265578 1.7850563 1.7850563 1.8402949 1.8402949 1.9139646 1.9139646 1.9609820 1.9609820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.13333 1364 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141197 -6.5140811 -6.5140811 -6.5119836 -6.5119836 -6.5116660 -6.5116660 -6.5045645 -6.5045645 -6.5045168 -6.5045168 -5.7619046 -5.7619046 -3.3038965 -3.3038965 -3.2772110 -3.2772110 -3.2564924 -3.2564924 -1.5150059 -1.5150059 -1.5090292 -1.5090292 -1.5087050 -1.5087050 -1.5055873 -1.5055873 -1.5030725 -1.5030725 -1.5024267 -1.5024267 -1.5020877 -1.5020877 -1.5016986 -1.5016986 -1.4988802 -1.4988802 -1.4968382 -1.4968382 -0.2368611 -0.2368611 -0.0590630 -0.0590630 0.2543603 0.2543603 0.3909346 0.3909346 0.4433396 0.4433396 0.4940534 0.4940534 0.5124249 0.5124249 0.5311843 0.5311843 0.5487017 0.5487017 0.7098080 0.7098080 0.7434258 0.7434258 0.8612493 0.8612493 0.8880525 0.8880525 1.0884364 1.0884364 1.2188714 1.2188714 1.3274127 1.3274127 1.3399362 1.3399362 1.4592218 1.4592218 1.4881980 1.4881980 1.5160655 1.5160655 1.5739908 1.5739908 1.6072688 1.6072688 1.7028738 1.7028738 1.7339690 1.7339690 1.7880318 1.7880318 1.8494252 1.8494252 1.9243851 1.9243851 1.9684716 1.9684716 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)) : 0.070 5113.014 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= 0.16667 0.50000 0.15556 1365 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141275 -6.5140920 -6.5140920 -6.5119858 -6.5119858 -6.5116673 -6.5116673 -6.5045647 -6.5045647 -6.5045179 -6.5045179 -5.7619009 -5.7619009 -3.3039637 -3.3039637 -3.2772053 -3.2772053 -3.2564871 -3.2564871 -1.5146400 -1.5146400 -1.5092155 -1.5092155 -1.5082863 -1.5082863 -1.5057613 -1.5057613 -1.5030649 -1.5030649 -1.5024958 -1.5024958 -1.5022059 -1.5022059 -1.5017531 -1.5017531 -1.4988915 -1.4988915 -1.4968478 -1.4968478 -0.2302288 -0.2302288 -0.0534718 -0.0534718 0.2598861 0.2598861 0.3948636 0.3948636 0.4394109 0.4394109 0.4892757 0.4892757 0.5142681 0.5142681 0.5262855 0.5262855 0.5490942 0.5490942 0.6933825 0.6933825 0.7411740 0.7411740 0.8505751 0.8505751 0.8719148 0.8719148 1.0886562 1.0886562 1.1915669 1.1915669 1.3071680 1.3071680 1.3548546 1.3548546 1.4597137 1.4597137 1.4921831 1.4921831 1.5173845 1.5173845 1.5903444 1.5903444 1.6144467 1.6144467 1.6915972 1.6915972 1.7437497 1.7437497 1.7958087 1.7958087 1.8617209 1.8617209 1.9365972 1.9365972 1.9871687 1.9871687 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3127.963 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.17778 1366 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141335 -6.5141335 -6.5140992 -6.5140992 -6.5119861 -6.5119861 -6.5116650 -6.5116650 -6.5045629 -6.5045629 -6.5045153 -6.5045153 -5.7618968 -5.7618968 -3.3040368 -3.3040368 -3.2771982 -3.2771982 -3.2564807 -3.2564807 -1.5142448 -1.5142448 -1.5094124 -1.5094124 -1.5077025 -1.5077025 -1.5058865 -1.5058865 -1.5030998 -1.5030998 -1.5025183 -1.5025183 -1.5022582 -1.5022582 -1.5017260 -1.5017260 -1.4988243 -1.4988243 -1.4968757 -1.4968757 -0.2226120 -0.2226120 -0.0471088 -0.0471088 0.2660495 0.2660495 0.3984399 0.3984399 0.4352943 0.4352943 0.4830359 0.4830359 0.5143681 0.5143681 0.5209537 0.5209537 0.5497552 0.5497552 0.6781850 0.6781850 0.7412587 0.7412587 0.8239629 0.8239629 0.8739004 0.8739004 1.0863638 1.0863638 1.1670404 1.1670404 1.2774125 1.2774125 1.3598693 1.3598693 1.4697004 1.4697004 1.4952246 1.4952246 1.5251376 1.5251376 1.5948554 1.5948554 1.6295638 1.6295638 1.6875319 1.6875319 1.7468702 1.7468702 1.7978387 1.7978387 1.8882501 1.8882501 1.9480483 1.9480483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.20000 1367 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141412 -6.5141134 -6.5141134 -6.5119855 -6.5119855 -6.5116610 -6.5116610 -6.5045608 -6.5045608 -6.5045125 -6.5045125 -5.7618923 -5.7618923 -3.3041155 -3.3041155 -3.2771905 -3.2771905 -3.2564738 -3.2564738 -1.5138454 -1.5138454 -1.5096231 -1.5096231 -1.5071768 -1.5071768 -1.5060233 -1.5060233 -1.5032151 -1.5032151 -1.5026176 -1.5026176 -1.5022239 -1.5022239 -1.5016369 -1.5016369 -1.4987953 -1.4987953 -1.4968385 -1.4968385 -0.2140304 -0.2140304 -0.0400245 -0.0400245 0.2727046 0.2727046 0.4002796 0.4002796 0.4316821 0.4316821 0.4750176 0.4750176 0.5094907 0.5094907 0.5192166 0.5192166 0.5505010 0.5505010 0.6665140 0.6665140 0.7404790 0.7404790 0.7995650 0.7995650 0.8775533 0.8775533 1.0793452 1.0793452 1.1485235 1.1485235 1.2481245 1.2481245 1.3460584 1.3460584 1.4808680 1.4808680 1.5048548 1.5048548 1.5407572 1.5407572 1.5895554 1.5895554 1.6376382 1.6376382 1.6969080 1.6969080 1.7518239 1.7518239 1.7982793 1.7982793 1.9238639 1.9238639 1.9594980 1.9594980 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.22222 1368 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141510 -6.5141510 -6.5141246 -6.5141246 -6.5119861 -6.5119861 -6.5116612 -6.5116612 -6.5045613 -6.5045613 -6.5045124 -6.5045124 -5.7618877 -5.7618877 -3.3041983 -3.3041983 -3.2771830 -3.2771830 -3.2564674 -3.2564674 -1.5134646 -1.5134646 -1.5098441 -1.5098441 -1.5066709 -1.5066709 -1.5061243 -1.5061243 -1.5033786 -1.5033786 -1.5028113 -1.5028113 -1.5021727 -1.5021727 -1.5015213 -1.5015213 -1.4987874 -1.4987874 -1.4968309 -1.4968309 -0.2045105 -0.2045105 -0.0322867 -0.0322867 0.2796233 0.2796233 0.3976757 0.3976757 0.4303430 0.4303430 0.4656103 0.4656103 0.5031010 0.5031010 0.5184378 0.5184378 0.5512717 0.5512717 0.6585929 0.6585929 0.7351982 0.7351982 0.7827453 0.7827453 0.8808028 0.8808028 1.0665771 1.0665771 1.1373490 1.1373490 1.2203369 1.2203369 1.3238300 1.3238300 1.4800477 1.4800477 1.5160315 1.5160315 1.5675220 1.5675220 1.5825745 1.5825745 1.6430454 1.6430454 1.6990495 1.6990495 1.7694893 1.7694893 1.8064425 1.8064425 1.9542770 1.9542770 1.9783943 1.9783943 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.24444 1369 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141588 -6.5141588 -6.5141319 -6.5141319 -6.5119844 -6.5119844 -6.5116595 -6.5116595 -6.5045599 -6.5045599 -6.5045088 -6.5045088 -5.7618829 -5.7618829 -3.3042824 -3.3042824 -3.2771748 -3.2771748 -3.2564603 -3.2564603 -1.5130641 -1.5130641 -1.5100353 -1.5100353 -1.5065018 -1.5065018 -1.5057812 -1.5057812 -1.5035530 -1.5035530 -1.5029821 -1.5029821 -1.5020797 -1.5020797 -1.5013339 -1.5013339 -1.4987588 -1.4987588 -1.4968020 -1.4968020 -0.1940858 -0.1940858 -0.0239858 -0.0239858 0.2864083 0.2864083 0.3887693 0.3887693 0.4324033 0.4324033 0.4562224 0.4562224 0.4975038 0.4975038 0.5163946 0.5163946 0.5520772 0.5520772 0.6538275 0.6538275 0.7230656 0.7230656 0.7765308 0.7765308 0.8827528 0.8827528 1.0507021 1.0507021 1.1305852 1.1305852 1.1953389 1.1953389 1.2992943 1.2992943 1.4704667 1.4704667 1.5219325 1.5219325 1.5769111 1.5769111 1.5969605 1.5969605 1.6556070 1.6556070 1.6938837 1.6938837 1.7856956 1.7856956 1.8328948 1.8328948 1.9676779 1.9676779 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.26667 1370 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141678 -6.5141678 -6.5141477 -6.5141477 -6.5119846 -6.5119846 -6.5116596 -6.5116596 -6.5045601 -6.5045601 -6.5045079 -6.5045079 -5.7618781 -5.7618781 -3.3043676 -3.3043676 -3.2771670 -3.2771670 -3.2564534 -3.2564534 -1.5126747 -1.5126747 -1.5102683 -1.5102683 -1.5066693 -1.5066693 -1.5052559 -1.5052559 -1.5037695 -1.5037695 -1.5031840 -1.5031840 -1.5020149 -1.5020149 -1.5011438 -1.5011438 -1.4987331 -1.4987331 -1.4968017 -1.4968017 -0.1828022 -0.1828022 -0.0152455 -0.0152455 0.2922756 0.2922756 0.3752479 0.3752479 0.4363018 0.4363018 0.4483192 0.4483192 0.4927050 0.4927050 0.5126499 0.5126499 0.5529285 0.5529285 0.6514000 0.6514000 0.7081324 0.7081324 0.7773577 0.7773577 0.8824869 0.8824869 1.0355308 1.0355308 1.1230931 1.1230931 1.1751535 1.1751535 1.2753380 1.2753380 1.4537898 1.4537898 1.5239325 1.5239325 1.5799805 1.5799805 1.6085139 1.6085139 1.6717195 1.6717195 1.7034913 1.7034913 1.7945189 1.7945189 1.8726665 1.8726665 1.9742871 1.9742871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 582.349 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.28889 1371 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141725 -6.5141725 -6.5141561 -6.5141561 -6.5119860 -6.5119860 -6.5116611 -6.5116611 -6.5045586 -6.5045586 -6.5045072 -6.5045072 -5.7618734 -5.7618734 -3.3044509 -3.3044509 -3.2771598 -3.2771598 -3.2564466 -3.2564466 -1.5123264 -1.5123264 -1.5104995 -1.5104995 -1.5068226 -1.5068226 -1.5046459 -1.5046459 -1.5039494 -1.5039494 -1.5033302 -1.5033302 -1.5019354 -1.5019354 -1.5009325 -1.5009325 -1.4987229 -1.4987229 -1.4967992 -1.4967992 -0.1707210 -0.1707210 -0.0062329 -0.0062329 0.2955378 0.2955378 0.3608131 0.3608131 0.4371561 0.4371561 0.4454036 0.4454036 0.4883435 0.4883435 0.5074647 0.5074647 0.5537907 0.5537907 0.6505561 0.6505561 0.6946888 0.6946888 0.7811508 0.7811508 0.8792954 0.8792954 1.0234790 1.0234790 1.1110484 1.1110484 1.1612769 1.1612769 1.2541212 1.2541212 1.4325657 1.4325657 1.5221427 1.5221427 1.5875390 1.5875390 1.6089649 1.6089649 1.6751205 1.6751205 1.7421579 1.7421579 1.8015328 1.8015328 1.9139142 1.9139142 1.9753363 1.9753363 1.9953387 1.9953387 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.31111 1372 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141792 -6.5141629 -6.5141629 -6.5119867 -6.5119867 -6.5116608 -6.5116608 -6.5045588 -6.5045588 -6.5045050 -6.5045050 -5.7618689 -5.7618689 -3.3045314 -3.3045314 -3.2771525 -3.2771525 -3.2564399 -3.2564399 -1.5120164 -1.5120164 -1.5107106 -1.5107106 -1.5069922 -1.5069922 -1.5041808 -1.5041808 -1.5040134 -1.5040134 -1.5034392 -1.5034392 -1.5019036 -1.5019036 -1.5006757 -1.5006757 -1.4986966 -1.4986966 -1.4967992 -1.4967992 -0.1579257 -0.1579257 0.0028262 0.0028262 0.2930490 0.2930490 0.3502007 0.3502007 0.4317445 0.4317445 0.4492270 0.4492270 0.4840318 0.4840318 0.5018136 0.5018136 0.5545874 0.5545874 0.6506676 0.6506676 0.6843867 0.6843867 0.7859331 0.7859331 0.8732491 0.8732491 1.0151400 1.0151400 1.0954771 1.0954771 1.1510083 1.1510083 1.2377505 1.2377505 1.4092429 1.4092429 1.5155546 1.5155546 1.5977471 1.5977471 1.6076749 1.6076749 1.6784557 1.6784557 1.7883234 1.7883234 1.8086210 1.8086210 1.9416779 1.9416779 1.9741491 1.9741491 1.9938787 1.9938787 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.16667 0.50000 0.33333 1373 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141924 -6.5141924 -6.5141715 -6.5141715 -6.5119881 -6.5119881 -6.5116617 -6.5116617 -6.5045597 -6.5045597 -6.5045051 -6.5045051 -5.7618646 -5.7618646 -3.3046082 -3.3046082 -3.2771456 -3.2771456 -3.2564340 -3.2564340 -1.5117735 -1.5117735 -1.5108902 -1.5108902 -1.5071735 -1.5071735 -1.5043373 -1.5043373 -1.5039244 -1.5039244 -1.5032217 -1.5032217 -1.5018916 -1.5018916 -1.5004432 -1.5004432 -1.4986782 -1.4986782 -1.4967986 -1.4967986 -0.1445311 -0.1445311 0.0116238 0.0116238 0.2827666 0.2827666 0.3463710 0.3463710 0.4253359 0.4253359 0.4532047 0.4532047 0.4797123 0.4797123 0.4970988 0.4970988 0.5552359 0.5552359 0.6512312 0.6512312 0.6775376 0.6775376 0.7903008 0.7903008 0.8657242 0.8657242 1.0092293 1.0092293 1.0802889 1.0802889 1.1400034 1.1400034 1.2278077 1.2278077 1.3855107 1.3855107 1.5039639 1.5039639 1.6064249 1.6064249 1.6121383 1.6121383 1.6836328 1.6836328 1.8115329 1.8115329 1.8385919 1.8385919 1.9386467 1.9386467 1.9703756 1.9703756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.35556 1374 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141991 -6.5141991 -6.5141795 -6.5141795 -6.5119868 -6.5119868 -6.5116605 -6.5116605 -6.5045600 -6.5045600 -6.5045023 -6.5045023 -5.7618605 -5.7618605 -3.3046781 -3.3046781 -3.2771389 -3.2771389 -3.2564280 -3.2564280 -1.5115697 -1.5115697 -1.5110104 -1.5110104 -1.5073124 -1.5073124 -1.5045069 -1.5045069 -1.5040046 -1.5040046 -1.5027634 -1.5027634 -1.5018535 -1.5018535 -1.5001795 -1.5001795 -1.4986587 -1.4986587 -1.4967770 -1.4967770 -0.1306991 -0.1306991 0.0197549 0.0197549 0.2675842 0.2675842 0.3467181 0.3467181 0.4190293 0.4190293 0.4553160 0.4553160 0.4761921 0.4761921 0.4943013 0.4943013 0.5556764 0.5556764 0.6519119 0.6519119 0.6738328 0.6738328 0.7925475 0.7925475 0.8593604 0.8593604 1.0031842 1.0031842 1.0683943 1.0683943 1.1274478 1.1274478 1.2237650 1.2237650 1.3626466 1.3626466 1.4886877 1.4886877 1.6112913 1.6112913 1.6247179 1.6247179 1.6899111 1.6899111 1.8161235 1.8161235 1.8802782 1.8802782 1.9284857 1.9284857 1.9625461 1.9625461 1.9893504 1.9893504 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.37778 1375 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142068 -6.5142068 -6.5141849 -6.5141849 -6.5119842 -6.5119842 -6.5116594 -6.5116594 -6.5045568 -6.5045568 -6.5045003 -6.5045003 -5.7618569 -5.7618569 -3.3047409 -3.3047409 -3.2771329 -3.2771329 -3.2564222 -3.2564222 -1.5114954 -1.5114954 -1.5110036 -1.5110036 -1.5074324 -1.5074324 -1.5046157 -1.5046157 -1.5041020 -1.5041020 -1.5023453 -1.5023453 -1.5017860 -1.5017860 -1.4999515 -1.4999515 -1.4986252 -1.4986252 -1.4967171 -1.4967171 -0.1166645 -0.1166645 0.0267123 0.0267123 0.2514514 0.2514514 0.3470817 0.3470817 0.4138541 0.4138541 0.4549718 0.4549718 0.4743279 0.4743279 0.4935035 0.4935035 0.5558903 0.5558903 0.6525513 0.6525513 0.6726631 0.6726631 0.7908410 0.7908410 0.8570657 0.8570657 0.9949525 0.9949525 1.0600461 1.0600461 1.1161732 1.1161732 1.2230847 1.2230847 1.3418540 1.3418540 1.4715712 1.4715712 1.6176794 1.6176794 1.6387416 1.6387416 1.6966378 1.6966378 1.8184077 1.8184077 1.8933599 1.8933599 1.9310701 1.9310701 1.9647209 1.9647209 1.9791134 1.9791134 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1144.929 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.40000 1376 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5142082 -6.5141901 -6.5141901 -6.5119863 -6.5119863 -6.5116585 -6.5116585 -6.5045584 -6.5045584 -6.5044989 -6.5044989 -5.7618538 -5.7618538 -3.3047949 -3.3047949 -3.2771279 -3.2771279 -3.2564183 -3.2564183 -1.5115369 -1.5115369 -1.5108877 -1.5108877 -1.5074928 -1.5074928 -1.5047444 -1.5047444 -1.5042093 -1.5042093 -1.5020098 -1.5020098 -1.5017506 -1.5017506 -1.4997137 -1.4997137 -1.4986079 -1.4986079 -1.4967157 -1.4967157 -0.1027730 -0.1027730 0.0319382 0.0319382 0.2367550 0.2367550 0.3449422 0.3449422 0.4110970 0.4110970 0.4532312 0.4532312 0.4735539 0.4735539 0.4941941 0.4941941 0.5558992 0.5558992 0.6531665 0.6531665 0.6732773 0.6732773 0.7849890 0.7849890 0.8598632 0.8598632 0.9847371 0.9847371 1.0521134 1.0521134 1.1103809 1.1103809 1.2227319 1.2227319 1.3246528 1.3246528 1.4541475 1.4541475 1.6251306 1.6251306 1.6530945 1.6530945 1.7031662 1.7031662 1.8182310 1.8182310 1.8822810 1.8822810 1.9255402 1.9255402 1.9690328 1.9690328 1.9990395 1.9990395 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.42222 1377 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142136 -6.5142136 -6.5141948 -6.5141948 -6.5119850 -6.5119850 -6.5116578 -6.5116578 -6.5045582 -6.5045582 -6.5044967 -6.5044967 -5.7618513 -5.7618513 -3.3048400 -3.3048400 -3.2771236 -3.2771236 -3.2564144 -3.2564144 -1.5115908 -1.5115908 -1.5107826 -1.5107826 -1.5075733 -1.5075733 -1.5048404 -1.5048404 -1.5043047 -1.5043047 -1.5018758 -1.5018758 -1.5015392 -1.5015392 -1.4995323 -1.4995323 -1.4985804 -1.4985804 -1.4967014 -1.4967014 -0.0895478 -0.0895478 0.0349847 0.0349847 0.2248276 0.2248276 0.3399673 0.3399673 0.4110788 0.4110788 0.4514347 0.4514347 0.4730177 0.4730177 0.4955949 0.4955949 0.5557678 0.5557678 0.6537725 0.6537725 0.6749606 0.6749606 0.7769291 0.7769291 0.8663045 0.8663045 0.9741180 0.9741180 1.0420243 1.0420243 1.1120174 1.1120174 1.2199501 1.2199501 1.3127900 1.3127900 1.4376191 1.4376191 1.6327882 1.6327882 1.6671919 1.6671919 1.7088448 1.7088448 1.8160133 1.8160133 1.8685573 1.8685573 1.9141306 1.9141306 1.9681228 1.9681228 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.44444 1378 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142214 -6.5142023 -6.5142023 -6.5119858 -6.5119858 -6.5116586 -6.5116586 -6.5045599 -6.5045599 -6.5044964 -6.5044964 -5.7618494 -5.7618494 -3.3048756 -3.3048756 -3.2771205 -3.2771205 -3.2564119 -3.2564119 -1.5116794 -1.5116794 -1.5107037 -1.5107037 -1.5076828 -1.5076828 -1.5049544 -1.5049544 -1.5044087 -1.5044087 -1.5018984 -1.5018984 -1.5013217 -1.5013217 -1.4994008 -1.4994008 -1.4985879 -1.4985879 -1.4966992 -1.4966992 -0.0777820 -0.0777820 0.0358142 0.0358142 0.2162886 0.2162886 0.3336686 0.3336686 0.4127454 0.4127454 0.4501496 0.4501496 0.4724841 0.4724841 0.4969945 0.4969945 0.5555756 0.5555756 0.6543260 0.6543260 0.6770969 0.6770969 0.7688893 0.7688893 0.8742443 0.8742443 0.9645158 0.9645158 1.0310867 1.0310867 1.1189773 1.1189773 1.2134019 1.2134019 1.3070468 1.3070468 1.4231499 1.4231499 1.6397637 1.6397637 1.6803013 1.6803013 1.7129119 1.7129119 1.8127087 1.8127087 1.8559340 1.8559340 1.9033635 1.9033635 1.9716178 1.9716178 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.46667 1379 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142261 -6.5142261 -6.5142072 -6.5142072 -6.5119859 -6.5119859 -6.5116586 -6.5116586 -6.5045611 -6.5045611 -6.5044963 -6.5044963 -5.7618481 -5.7618481 -3.3048997 -3.3048997 -3.2771184 -3.2771184 -3.2564102 -3.2564102 -1.5117473 -1.5117473 -1.5106481 -1.5106481 -1.5077266 -1.5077266 -1.5050217 -1.5050217 -1.5045014 -1.5045014 -1.5019055 -1.5019055 -1.5011652 -1.5011652 -1.4993082 -1.4993082 -1.4985841 -1.4985841 -1.4966967 -1.4966967 -0.0686253 -0.0686253 0.0351018 0.0351018 0.2110947 0.2110947 0.3280843 0.3280843 0.4146832 0.4146832 0.4494399 0.4494399 0.4720370 0.4720370 0.4980062 0.4980062 0.5554018 0.5554018 0.6547566 0.6547566 0.6790837 0.6790837 0.7625304 0.7625304 0.8816114 0.8816114 0.9570049 0.9570049 1.0219602 1.0219602 1.1277551 1.1277551 1.2046340 1.2046340 1.3058994 1.3058994 1.4120779 1.4120779 1.6451626 1.6451626 1.6913371 1.6913371 1.7148095 1.7148095 1.8097140 1.8097140 1.8460619 1.8460619 1.8953020 1.8953020 1.9787411 1.9787411 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.16667 0.50000 0.48889 1380 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142229 -6.5142080 -6.5142080 -6.5119852 -6.5119852 -6.5116565 -6.5116565 -6.5045610 -6.5045610 -6.5044943 -6.5044943 -5.7618474 -5.7618474 -3.3049112 -3.3049112 -3.2771172 -3.2771172 -3.2564090 -3.2564090 -1.5117670 -1.5117670 -1.5106062 -1.5106062 -1.5076790 -1.5076790 -1.5050400 -1.5050400 -1.5044882 -1.5044882 -1.5018934 -1.5018934 -1.5010798 -1.5010798 -1.4992380 -1.4992380 -1.4985753 -1.4985753 -1.4966918 -1.4966918 -0.0634907 -0.0634907 0.0341599 0.0341599 0.2087382 0.2087382 0.3248471 0.3248471 0.4158879 0.4158879 0.4491630 0.4491630 0.4717851 0.4717851 0.4985128 0.4985128 0.5553026 0.5553026 0.6549930 0.6549930 0.6802991 0.6802991 0.7590184 0.7590184 0.8862133 0.8862133 0.9527122 0.9527122 1.0167894 1.0167894 1.1343056 1.1343056 1.1978658 1.1978658 1.3064176 1.3064176 1.4059447 1.4059447 1.6481469 1.6481469 1.6984011 1.6984011 1.7147913 1.7147913 1.8080489 1.8080489 1.8405261 1.8405261 1.8910386 1.8910386 1.9877630 1.9877630 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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= 0.20833 0.00000 0.00000 1381 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141101 -6.5140957 -6.5140589 -6.5140583 -6.5119975 -6.5119900 -6.5116886 -6.5116715 -6.5045889 -6.5045871 -6.5045640 -6.5044688 -5.7619185 -5.7619138 -3.3037018 -3.3036930 -3.2772322 -3.2772315 -3.2565122 -3.2565113 -1.5164613 -1.5159341 -1.5103147 -1.5100590 -1.5090095 -1.5079463 -1.5056778 -1.5049102 -1.5037029 -1.5033821 -1.5028788 -1.5021059 -1.5020746 -1.5019712 -1.5012502 -1.5011329 -1.4995561 -1.4988844 -1.4971786 -1.4964890 -0.3099730 -0.1534287 -0.0973987 -0.0824868 0.2096422 0.2418306 0.2591318 0.4353123 0.4611232 0.4796259 0.4967346 0.4979683 0.5108862 0.5149275 0.5296177 0.5386089 0.5546482 0.5641500 0.7120140 0.7725948 0.8323361 0.8742217 0.9158863 0.9591159 0.9990190 1.0197171 1.0330954 1.0925773 1.1345200 1.2346746 1.2350627 1.2523091 1.2900010 1.3798902 1.3845550 1.4023378 1.4349398 1.4397714 1.4768026 1.4924797 1.4963362 1.5391101 1.5580911 1.6972461 1.7064286 1.7073481 1.7184462 1.7209452 1.7568716 1.8739478 1.9068632 1.9524950 1.9541079 1.9772225 1.9837893 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= 0.20833 0.00000 0.02222 1382 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5140961 -6.5140622 -6.5140597 -6.5119949 -6.5119896 -6.5116882 -6.5116715 -6.5045883 -6.5045867 -6.5045587 -6.5044680 -5.7619181 -5.7619134 -3.3037075 -3.3036995 -3.2772313 -3.2772309 -3.2565116 -3.2565103 -1.5164529 -1.5159055 -1.5103379 -1.5100267 -1.5090038 -1.5078924 -1.5056857 -1.5049487 -1.5036855 -1.5033757 -1.5028653 -1.5021104 -1.5021051 -1.5019430 -1.5012813 -1.5010657 -1.4995370 -1.4988743 -1.4971518 -1.4964515 -0.3094443 -0.1529808 -0.0969365 -0.0820032 0.2101601 0.2422666 0.2595504 0.4353526 0.4612667 0.4791104 0.4971563 0.4979206 0.5107105 0.5146634 0.5296716 0.5383643 0.5544282 0.5644665 0.7118818 0.7682368 0.8326782 0.8742141 0.9148100 0.9547713 0.9916700 1.0126856 1.0340805 1.0951049 1.1410548 1.2355177 1.2356100 1.2577334 1.2958475 1.3654164 1.3831299 1.4055158 1.4331826 1.4341665 1.4537436 1.5062706 1.5212924 1.5450409 1.5629546 1.6682887 1.6863383 1.7215068 1.7339385 1.7381311 1.7606079 1.8735830 1.8924683 1.9501787 1.9516890 1.9744732 1.9917152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.04444 1383 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141157 -6.5140944 -6.5140610 -6.5140606 -6.5119948 -6.5119895 -6.5116881 -6.5116702 -6.5045878 -6.5045859 -6.5045582 -6.5044672 -5.7619171 -5.7619125 -3.3037249 -3.3037170 -3.2772297 -3.2772291 -3.2565101 -3.2565088 -1.5163389 -1.5157611 -1.5101581 -1.5098988 -1.5090513 -1.5079417 -1.5056689 -1.5049928 -1.5036459 -1.5033170 -1.5028487 -1.5021359 -1.5020939 -1.5019159 -1.5013200 -1.5011112 -1.4995238 -1.4988603 -1.4971498 -1.4964525 -0.3078587 -0.1516393 -0.0955518 -0.0805540 0.2117112 0.2435704 0.2608000 0.4354667 0.4616613 0.4777363 0.4977384 0.4982407 0.5101469 0.5139043 0.5298077 0.5375280 0.5537932 0.5653492 0.7113054 0.7564546 0.8336355 0.8740172 0.9103505 0.9435704 0.9735111 0.9947418 1.0361352 1.1001811 1.1593139 1.2367778 1.2367965 1.2736550 1.3101437 1.3394572 1.3654735 1.4102136 1.4166991 1.4385493 1.4413886 1.5294683 1.5494553 1.5524188 1.5828726 1.6427509 1.6642305 1.7234337 1.7400889 1.7717247 1.7744144 1.8653256 1.8721471 1.9418441 1.9505607 1.9542053 1.9902609 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.06667 1384 MATRIX SIZE 711 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5140942 -6.5140639 -6.5140635 -6.5119943 -6.5119887 -6.5116870 -6.5116698 -6.5045862 -6.5045846 -6.5045569 -6.5044675 -5.7619153 -5.7619109 -3.3037526 -3.3037461 -3.2772268 -3.2772264 -3.2565074 -3.2565065 -1.5161703 -1.5155490 -1.5099295 -1.5096950 -1.5091125 -1.5080196 -1.5057328 -1.5050429 -1.5035960 -1.5032423 -1.5028207 -1.5021739 -1.5021271 -1.5018870 -1.5013904 -1.5011845 -1.4995036 -1.4988435 -1.4971441 -1.4964507 -0.3052178 -0.1494098 -0.0932478 -0.0781448 0.2142895 0.2457321 0.2628631 0.4356383 0.4621912 0.4759039 0.4973320 0.4996674 0.5091621 0.5127259 0.5300134 0.5357855 0.5528301 0.5666324 0.7093550 0.7408300 0.8349127 0.8730816 0.8984572 0.9299261 0.9521092 0.9706304 1.0389907 1.1046524 1.1865027 1.2369408 1.2386732 1.2929113 1.3128741 1.3219120 1.3387951 1.3984460 1.4152122 1.4425505 1.4576117 1.5415870 1.5572894 1.5624236 1.6110903 1.6378608 1.6575039 1.7270343 1.7370151 1.7781730 1.8078722 1.8380792 1.8688326 1.9334185 1.9381409 1.9487717 1.9683051 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.08889 1385 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5140983 -6.5140678 -6.5140662 -6.5119867 -6.5119863 -6.5116748 -6.5116647 -6.5045815 -6.5045777 -6.5045504 -6.5044672 -5.7619129 -5.7619086 -3.3037920 -3.3037858 -3.2772222 -3.2772214 -3.2565035 -3.2565027 -1.5159052 -1.5152815 -1.5096166 -1.5094230 -1.5091582 -1.5080594 -1.5057883 -1.5050357 -1.5034918 -1.5030318 -1.5027014 -1.5022513 -1.5021965 -1.5018369 -1.5014340 -1.5012393 -1.4994492 -1.4987412 -1.4971042 -1.4964382 -0.3015247 -0.1463025 -0.0900297 -0.0747849 0.2178854 0.2487350 0.2657100 0.4358400 0.4625892 0.4741148 0.4965129 0.5010967 0.5075222 0.5112957 0.5302591 0.5326710 0.5517664 0.5680321 0.7026434 0.7277925 0.8355822 0.8701611 0.8777572 0.9112413 0.9382217 0.9447362 1.0426801 1.1074003 1.2195415 1.2344274 1.2410793 1.2752565 1.3033962 1.3152520 1.3337372 1.3988845 1.4219932 1.4502374 1.4821618 1.5388094 1.5529533 1.5580280 1.6419095 1.6597823 1.6723154 1.7271886 1.7336540 1.7730532 1.8165009 1.8302518 1.8622149 1.9230818 1.9417240 1.9452644 1.9481999 1.9940165 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.11111 1386 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141138 -6.5140745 -6.5140741 -6.5119878 -6.5119872 -6.5116743 -6.5116668 -6.5045815 -6.5045777 -6.5045490 -6.5044698 -5.7619100 -5.7619060 -3.3038421 -3.3038359 -3.2772181 -3.2772167 -3.2564994 -3.2564987 -1.5156388 -1.5150493 -1.5094601 -1.5092596 -1.5090327 -1.5082314 -1.5059632 -1.5051398 -1.5034066 -1.5029341 -1.5026712 -1.5024091 -1.5023270 -1.5018234 -1.5015661 -1.5013612 -1.4994506 -1.4987147 -1.4971032 -1.4964372 -0.2967835 -0.1423329 -0.0859069 -0.0704902 0.2224821 0.2525534 0.2692918 0.4360267 0.4623198 0.4730206 0.4951008 0.5021038 0.5043380 0.5098854 0.5280773 0.5304773 0.5508892 0.5691829 0.6886248 0.7226145 0.8317999 0.8546260 0.8624320 0.8874381 0.9218822 0.9332901 1.0471739 1.1080091 1.2248327 1.2410725 1.2468595 1.2555647 1.2832046 1.2986572 1.3549115 1.4038599 1.4316034 1.4707266 1.4977951 1.5340602 1.5404251 1.5632357 1.6721911 1.6894206 1.6896507 1.7120846 1.7462471 1.7595061 1.8075079 1.8316335 1.8496060 1.9301601 1.9352349 1.9391191 1.9448409 1.9743323 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 96 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 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.13333 1387 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141203 -6.5140792 -6.5140787 -6.5119868 -6.5119862 -6.5116720 -6.5116684 -6.5045774 -6.5045765 -6.5045476 -6.5044708 -5.7619066 -5.7619027 -3.3039001 -3.3038943 -3.2772126 -3.2772115 -3.2564944 -3.2564928 -1.5152970 -1.5147510 -1.5095725 -1.5088292 -1.5086221 -1.5083196 -1.5060741 -1.5052352 -1.5032997 -1.5028378 -1.5026221 -1.5025278 -1.5024230 -1.5017845 -1.5016966 -1.5014423 -1.4993945 -1.4986863 -1.4970969 -1.4964438 -0.2910002 -0.1375224 -0.0808907 -0.0652800 0.2280589 0.2571544 0.2735463 0.4361364 0.4609346 0.4731449 0.4929410 0.4973855 0.5021167 0.5089855 0.5233459 0.5305807 0.5503732 0.5696110 0.6731217 0.7216655 0.8144992 0.8350834 0.8462171 0.8706678 0.9069387 0.9309502 1.0524114 1.1057490 1.2059455 1.2189134 1.2378570 1.2663971 1.2735507 1.3107743 1.3688120 1.3999467 1.4397365 1.5023055 1.5043557 1.5172485 1.5533488 1.5825802 1.6788829 1.6896138 1.7014430 1.7213150 1.7497382 1.7673657 1.8162014 1.8227283 1.8326533 1.9161939 1.9256406 1.9399046 1.9584848 1.9627438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.15556 1388 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141287 -6.5141270 -6.5140933 -6.5140890 -6.5119837 -6.5119834 -6.5116709 -6.5116681 -6.5045759 -6.5045731 -6.5045451 -6.5044719 -5.7619028 -5.7618990 -3.3039673 -3.3039613 -3.2772062 -3.2772054 -3.2564885 -3.2564870 -1.5149568 -1.5144334 -1.5097090 -1.5086485 -1.5082800 -1.5081716 -1.5062355 -1.5053633 -1.5032027 -1.5028113 -1.5026427 -1.5026077 -1.5024483 -1.5018242 -1.5017210 -1.5016075 -1.4993626 -1.4986184 -1.4970726 -1.4964094 -0.2841827 -0.1319003 -0.0749981 -0.0591819 0.2345870 0.2624932 0.2783838 0.4360396 0.4586120 0.4743169 0.4841538 0.4901615 0.5007569 0.5088171 0.5203981 0.5304043 0.5502037 0.5687227 0.6602544 0.7221686 0.7898654 0.8107078 0.8227741 0.8674205 0.8993134 0.9289077 1.0582770 1.0991628 1.1851258 1.1910595 1.2228045 1.2644474 1.2718886 1.3475751 1.3713562 1.3909907 1.4397738 1.5023049 1.5271528 1.5412030 1.5595626 1.6168693 1.6546520 1.6805479 1.6929850 1.7443706 1.7474758 1.7897640 1.8074003 1.8361088 1.8394101 1.8933965 1.9252948 1.9283199 1.9457811 1.9808586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.17778 1389 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141249 -6.5141010 -6.5141008 -6.5119857 -6.5119845 -6.5116714 -6.5116670 -6.5045768 -6.5045719 -6.5045419 -6.5044732 -5.7618986 -5.7618950 -3.3040399 -3.3040347 -3.2771994 -3.2771988 -3.2564824 -3.2564811 -1.5144247 -1.5140676 -1.5099247 -1.5088387 -1.5077634 -1.5076380 -1.5063598 -1.5055384 -1.5031116 -1.5029378 -1.5027853 -1.5025402 -1.5023191 -1.5019633 -1.5018005 -1.5016686 -1.4993201 -1.4986210 -1.4971164 -1.4964111 -0.2763414 -0.1255062 -0.0682512 -0.0522348 0.2420280 0.2685105 0.2836850 0.4353265 0.4558058 0.4657409 0.4760310 0.4864329 0.4983848 0.5088843 0.5190788 0.5297083 0.5502967 0.5658368 0.6510691 0.7233854 0.7659466 0.7834839 0.7968488 0.8701633 0.8946563 0.9262650 1.0646046 1.0867193 1.1633940 1.1697279 1.2028680 1.2673217 1.2731114 1.3558897 1.3648279 1.4089007 1.4387895 1.4950140 1.5593497 1.5661879 1.5710562 1.6314865 1.6518668 1.6592103 1.6891701 1.7427611 1.7472840 1.7817147 1.8266657 1.8504416 1.8621070 1.8893237 1.9153851 1.9295429 1.9351348 1.9803575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.20000 1390 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141326 -6.5141122 -6.5141121 -6.5119836 -6.5119813 -6.5116695 -6.5116667 -6.5045742 -6.5045685 -6.5045364 -6.5044727 -5.7618941 -5.7618906 -3.3041187 -3.3041129 -3.2771919 -3.2771915 -3.2564756 -3.2564743 -1.5140307 -1.5137411 -1.5101079 -1.5090564 -1.5071945 -1.5070775 -1.5065391 -1.5057162 -1.5030979 -1.5030245 -1.5029771 -1.5024787 -1.5021253 -1.5020940 -1.5019305 -1.5015458 -1.4992662 -1.4985655 -1.4970915 -1.4964043 -0.2674900 -0.1183938 -0.0606788 -0.0444886 0.2503289 0.2751313 0.2892831 0.4311122 0.4465872 0.4528305 0.4778350 0.4819572 0.4953452 0.5086508 0.5183790 0.5281000 0.5505784 0.5603742 0.6452683 0.7251173 0.7446143 0.7577510 0.7714877 0.8743666 0.8901430 0.9225811 1.0686858 1.0711368 1.1399992 1.1580618 1.1843414 1.2715307 1.2747560 1.3361202 1.3545706 1.4410988 1.4532069 1.4907950 1.5633067 1.5736443 1.6009213 1.6072181 1.6666114 1.6667511 1.6986580 1.7311742 1.7335476 1.7815047 1.8297919 1.8517088 1.8946948 1.8966303 1.9224541 1.9323814 1.9346895 1.9785606 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.22222 1391 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141528 -6.5141345 -6.5141201 -6.5141199 -6.5119848 -6.5119818 -6.5116686 -6.5116651 -6.5045727 -6.5045653 -6.5045333 -6.5044748 -5.7618893 -5.7618861 -3.3041995 -3.3041953 -3.2771841 -3.2771837 -3.2564685 -3.2564675 -1.5135587 -1.5133523 -1.5102900 -1.5092935 -1.5067254 -1.5065308 -1.5063896 -1.5058528 -1.5032776 -1.5031766 -1.5029590 -1.5024841 -1.5021312 -1.5021198 -1.5018785 -1.5014269 -1.4992114 -1.4985316 -1.4970776 -1.4964884 -0.2576459 -0.1106347 -0.0523204 -0.0360115 0.2594113 0.2822574 0.2949559 0.4125261 0.4391303 0.4498787 0.4767812 0.4792206 0.4916307 0.5078766 0.5175999 0.5249715 0.5509781 0.5523601 0.6421145 0.7246584 0.7272590 0.7375684 0.7483517 0.8777755 0.8843657 0.9181168 1.0473114 1.0775160 1.1206242 1.1493865 1.1694302 1.2741932 1.2754894 1.3144111 1.3459783 1.4460781 1.4862147 1.5002492 1.5561471 1.5606046 1.5807203 1.6247706 1.6695557 1.6984190 1.7109253 1.7210584 1.7211257 1.7962994 1.8062477 1.8694348 1.8857552 1.9110636 1.9148945 1.9507208 1.9711264 1.9930695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 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 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.24444 1392 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141636 -6.5141496 -6.5141278 -6.5141219 -6.5119828 -6.5119826 -6.5116674 -6.5116669 -6.5045707 -6.5045668 -6.5045292 -6.5044742 -5.7618844 -5.7618813 -3.3042839 -3.3042788 -3.2771760 -3.2771756 -3.2564612 -3.2564604 -1.5131991 -1.5129795 -1.5104482 -1.5095328 -1.5069289 -1.5061311 -1.5057941 -1.5056665 -1.5034246 -1.5033491 -1.5029637 -1.5027230 -1.5022576 -1.5021402 -1.5016735 -1.5012770 -1.4991686 -1.4985134 -1.4970674 -1.4964459 -0.2468319 -0.1023285 -0.0432266 -0.0268950 0.2691427 0.2897581 0.3003989 0.3872115 0.4367621 0.4470771 0.4711234 0.4793348 0.4869204 0.5065801 0.5163481 0.5194728 0.5431132 0.5514494 0.6408765 0.7049167 0.7254504 0.7267709 0.7314754 0.8765958 0.8775141 0.9146033 1.0249493 1.0833029 1.1062455 1.1411178 1.1590324 1.2681063 1.2749614 1.3012906 1.3419964 1.4528126 1.4790573 1.5294405 1.5372167 1.5514300 1.5732705 1.6261637 1.6626927 1.6993053 1.7192204 1.7340038 1.7385878 1.7899654 1.8154008 1.8776819 1.8879090 1.9008850 1.9038209 1.9927967 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.26667 1393 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141729 -6.5141560 -6.5141382 -6.5141324 -6.5119820 -6.5119818 -6.5116663 -6.5116649 -6.5045691 -6.5045630 -6.5045250 -6.5044748 -5.7618795 -5.7618767 -3.3043673 -3.3043640 -3.2771681 -3.2771676 -3.2564533 -3.2564528 -1.5128253 -1.5126311 -1.5106075 -1.5097606 -1.5070823 -1.5062824 -1.5052144 -1.5050718 -1.5035655 -1.5035254 -1.5029999 -1.5028617 -1.5023608 -1.5020775 -1.5014331 -1.5010834 -1.4991070 -1.4984628 -1.4970403 -1.4964539 -0.2350772 -0.0936097 -0.0334674 -0.0172631 0.2792494 0.2974526 0.3052041 0.3614049 0.4338095 0.4445631 0.4655734 0.4763724 0.4806456 0.5047789 0.5118658 0.5144355 0.5349302 0.5519432 0.6409443 0.6877875 0.7114490 0.7192082 0.7337224 0.8665920 0.8706851 0.9142305 1.0033701 1.0880114 1.0969678 1.1320720 1.1531347 1.2505201 1.2741577 1.3008091 1.3429203 1.4608517 1.4658305 1.5024417 1.5354123 1.5376768 1.6092249 1.6208915 1.6425496 1.6804489 1.7259897 1.7358939 1.7737728 1.7993601 1.8280465 1.8710138 1.8862433 1.8977450 1.9203295 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.28889 1394 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141642 -6.5141519 -6.5141513 -6.5119835 -6.5119821 -6.5116660 -6.5116657 -6.5045732 -6.5045611 -6.5045210 -6.5044785 -5.7618746 -5.7618721 -3.3044513 -3.3044473 -3.2771606 -3.2771599 -3.2564466 -3.2564462 -1.5125086 -1.5122831 -1.5107511 -1.5100253 -1.5072348 -1.5064504 -1.5046704 -1.5045728 -1.5037012 -1.5036993 -1.5031874 -1.5030702 -1.5024675 -1.5020345 -1.5011891 -1.5008461 -1.4990476 -1.4984454 -1.4970163 -1.4965270 -0.2224190 -0.0846665 -0.0231344 -0.0072808 0.2889189 0.3049950 0.3088395 0.3373306 0.4287414 0.4424513 0.4611536 0.4666544 0.4734203 0.5000398 0.5078137 0.5118792 0.5287293 0.5524087 0.6418863 0.6745413 0.6991597 0.7168163 0.7374776 0.8545769 0.8578534 0.9158426 0.9841514 1.0910548 1.0920671 1.1225855 1.1506735 1.2320066 1.2745416 1.3035549 1.3474633 1.4488202 1.4699111 1.4721956 1.5149134 1.5390254 1.6028154 1.6349587 1.6381446 1.6733821 1.7205239 1.7223668 1.8080622 1.8098853 1.8417169 1.8734351 1.8741830 1.9066339 1.9589181 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.31111 1395 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141688 -6.5141601 -6.5141594 -6.5119817 -6.5119792 -6.5116661 -6.5116637 -6.5045741 -6.5045575 -6.5045179 -6.5044800 -5.7618700 -5.7618676 -3.3045316 -3.3045280 -3.2771531 -3.2771522 -3.2564401 -3.2564391 -1.5121865 -1.5120322 -1.5108129 -1.5102038 -1.5073753 -1.5066213 -1.5042028 -1.5042006 -1.5038154 -1.5036843 -1.5033300 -1.5031073 -1.5024427 -1.5020056 -1.5009150 -1.5005920 -1.4990417 -1.4984099 -1.4969608 -1.4965360 -0.2089082 -0.0757612 -0.0123493 0.0028341 0.2936885 0.3105245 0.3106823 0.3216899 0.4211062 0.4406203 0.4505496 0.4586527 0.4648243 0.4940233 0.5082175 0.5088605 0.5239778 0.5528078 0.6433527 0.6651906 0.6907207 0.7168288 0.7417794 0.8411944 0.8415192 0.9160943 0.9690704 1.0898315 1.0912487 1.1146714 1.1500102 1.2186458 1.2768633 1.3047445 1.3541363 1.4301243 1.4448442 1.4797355 1.4927037 1.5439200 1.5774921 1.6235602 1.6355585 1.6815556 1.7147073 1.7294473 1.8006773 1.8130924 1.8590111 1.8829632 1.8873502 1.9335636 1.9959573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.33333 1396 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141976 -6.5141782 -6.5141704 -6.5141687 -6.5119843 -6.5119815 -6.5116654 -6.5116654 -6.5045733 -6.5045571 -6.5045164 -6.5044832 -5.7618656 -5.7618634 -3.3046090 -3.3046041 -3.2771469 -3.2771460 -3.2564344 -3.2564329 -1.5119370 -1.5118481 -1.5108391 -1.5104939 -1.5075039 -1.5068010 -1.5041920 -1.5041540 -1.5037523 -1.5035570 -1.5032935 -1.5030925 -1.5024357 -1.5020392 -1.5006486 -1.5003351 -1.4990025 -1.4984009 -1.4969711 -1.4965519 -0.1946076 -0.0672656 -0.0012769 0.0128040 0.2819763 0.3101231 0.3139564 0.3261899 0.4118152 0.4289356 0.4413013 0.4551781 0.4579770 0.4891845 0.5056162 0.5092890 0.5205810 0.5530874 0.6450770 0.6591375 0.6857093 0.7180686 0.7463298 0.8235547 0.8274738 0.9123976 0.9594392 1.0863840 1.0876319 1.1118624 1.1508234 1.2131800 1.2810147 1.3020542 1.3616610 1.4051936 1.4291347 1.4702498 1.4904737 1.5509561 1.5521782 1.6002215 1.6352209 1.6637579 1.7072075 1.7642407 1.7898977 1.8013953 1.8622980 1.8876799 1.9334455 1.9656602 1.9978725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 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 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.361 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.35556 1397 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142040 -6.5141850 -6.5141752 -6.5141726 -6.5119829 -6.5119802 -6.5116648 -6.5116642 -6.5045703 -6.5045563 -6.5045116 -6.5044835 -5.7618614 -5.7618596 -3.3046786 -3.3046744 -3.2771403 -3.2771394 -3.2564286 -3.2564264 -1.5117510 -1.5117235 -1.5107980 -1.5106162 -1.5076216 -1.5069661 -1.5042782 -1.5042528 -1.5038040 -1.5036209 -1.5027630 -1.5027364 -1.5023856 -1.5019972 -1.5003740 -1.5000816 -1.4989356 -1.4983960 -1.4969392 -1.4965617 -0.1796038 -0.0596966 0.0098618 0.0223026 0.2651386 0.3068127 0.3176291 0.3368986 0.4027979 0.4072096 0.4409631 0.4459781 0.4586138 0.4850183 0.5023762 0.5087630 0.5197418 0.5532350 0.6468693 0.6555739 0.6835448 0.7195583 0.7504391 0.8052205 0.8149591 0.9052734 0.9538403 1.0750221 1.0851882 1.1156446 1.1548268 1.2145665 1.2862937 1.2947948 1.3686180 1.3768115 1.4244393 1.4501590 1.4997330 1.5301261 1.5589683 1.5763618 1.6299470 1.6428832 1.7042592 1.7558407 1.7838868 1.8205728 1.8699845 1.8894510 1.9761338 1.9821119 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.37778 1398 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142102 -6.5142071 -6.5141886 -6.5141821 -6.5119833 -6.5119815 -6.5116695 -6.5116669 -6.5045722 -6.5045599 -6.5045118 -6.5044861 -5.7618579 -5.7618563 -3.3047425 -3.3047393 -3.2771348 -3.2771339 -3.2564234 -3.2564228 -1.5117696 -1.5116135 -1.5107531 -1.5107196 -1.5077480 -1.5072982 -1.5045019 -1.5044522 -1.5040121 -1.5038155 -1.5023901 -1.5023492 -1.5023146 -1.5019638 -1.5001638 -1.4998739 -1.4988907 -1.4984410 -1.4969373 -1.4965946 -0.1640097 -0.0537464 0.0207700 0.0309947 0.2509703 0.3009090 0.3178723 0.3492832 0.3846431 0.3961454 0.4364849 0.4428939 0.4601342 0.4810728 0.4992993 0.5059054 0.5218096 0.5531632 0.6485773 0.6537017 0.6835641 0.7204794 0.7525252 0.7874364 0.8060349 0.8973438 0.9491788 1.0585790 1.0853927 1.1240679 1.1627164 1.2188449 1.2850488 1.2914799 1.3486229 1.3728567 1.4268734 1.4343203 1.4969606 1.5232392 1.5517274 1.5678846 1.6187532 1.6234584 1.7075281 1.7348761 1.7643720 1.8495599 1.8807587 1.8952806 1.9845516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1099.352 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.40000 1399 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142165 -6.5142111 -6.5141954 -6.5141859 -6.5119825 -6.5119788 -6.5116682 -6.5116662 -6.5045687 -6.5045597 -6.5045077 -6.5044853 -5.7618547 -5.7618533 -3.3047973 -3.3047937 -3.2771293 -3.2771286 -3.2564189 -3.2564177 -1.5118051 -1.5115638 -1.5106909 -1.5106362 -1.5078248 -1.5074408 -1.5045971 -1.5045285 -1.5041494 -1.5039452 -1.5023154 -1.5021661 -1.5019089 -1.5017755 -1.4998831 -1.4996633 -1.4988047 -1.4984510 -1.4968969 -1.4966039 -0.1479781 -0.0502516 0.0310638 0.0386245 0.2413010 0.2931537 0.3140392 0.3623008 0.3623074 0.3932579 0.4293621 0.4438084 0.4622466 0.4772790 0.4964999 0.5021740 0.5253253 0.5528187 0.6501140 0.6529370 0.6852015 0.7202641 0.7505934 0.7709727 0.8034677 0.8900776 0.9442829 1.0395980 1.0899425 1.1355609 1.1736303 1.2204646 1.2780739 1.2946551 1.3214998 1.3720869 1.4249422 1.4340112 1.4827960 1.5294406 1.5324649 1.5712437 1.6042203 1.6101494 1.7131510 1.7155542 1.7447783 1.8509366 1.8936064 1.9175551 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.42222 1400 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142244 -6.5142172 -6.5142012 -6.5142011 -6.5119826 -6.5119785 -6.5116691 -6.5116658 -6.5045679 -6.5045605 -6.5045057 -6.5044880 -5.7618520 -5.7618510 -3.3048425 -3.3048399 -3.2771251 -3.2771243 -3.2564152 -3.2564142 -1.5118553 -1.5116276 -1.5106418 -1.5105368 -1.5078892 -1.5075964 -1.5046839 -1.5046244 -1.5042906 -1.5041635 -1.5022861 -1.5021273 -1.5016239 -1.5015214 -1.4996871 -1.4995133 -1.4987592 -1.4984705 -1.4968554 -1.4966544 -0.1317162 -0.0500472 0.0402606 0.0450758 0.2368769 0.2846158 0.3072508 0.3409456 0.3753471 0.3940585 0.4231081 0.4437956 0.4646856 0.4739908 0.4940568 0.4984665 0.5294696 0.5520666 0.6513927 0.6528056 0.6880069 0.7186056 0.7449590 0.7565346 0.8075940 0.8830257 0.9404762 1.0199373 1.0987796 1.1493947 1.1858969 1.2147404 1.2787493 1.2932203 1.2966251 1.3672512 1.4200689 1.4434375 1.4741670 1.5090887 1.5424240 1.5630879 1.5904400 1.6102587 1.6916625 1.7214283 1.7305535 1.8387748 1.9079716 1.9415633 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.44444 1401 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142208 -6.5142054 -6.5142038 -6.5119834 -6.5119823 -6.5116660 -6.5116614 -6.5045681 -6.5045603 -6.5045012 -6.5044905 -5.7618500 -5.7618490 -3.3048775 -3.3048747 -3.2771222 -3.2771213 -3.2564125 -3.2564124 -1.5119100 -1.5117070 -1.5104858 -1.5104426 -1.5078131 -1.5076930 -1.5047587 -1.5047479 -1.5043463 -1.5042733 -1.5022528 -1.5021381 -1.5013629 -1.5013028 -1.4994715 -1.4993786 -1.4986983 -1.4985039 -1.4968352 -1.4966846 -0.1155075 -0.0536656 0.0478083 0.0503071 0.2377034 0.2762678 0.2996771 0.3214882 0.3874853 0.3979354 0.4175468 0.4412081 0.4671540 0.4719533 0.4920689 0.4951960 0.5338864 0.5507576 0.6523808 0.6529833 0.6916728 0.7154967 0.7384287 0.7448330 0.8161828 0.8747237 0.9401506 1.0007641 1.1111005 1.1652052 1.1911655 1.2104254 1.2680233 1.2854888 1.2924986 1.3606856 1.4168668 1.4512411 1.4753646 1.4940064 1.5443462 1.5473164 1.5855278 1.6195615 1.6711690 1.7046317 1.7417566 1.8229819 1.9235495 1.9615746 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.732 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.00000 0.46667 1402 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142255 -6.5142089 -6.5142086 -6.5119873 -6.5119853 -6.5116656 -6.5116615 -6.5045671 -6.5045624 -6.5044988 -6.5044940 -5.7618486 -5.7618479 -3.3049014 -3.3048987 -3.2771201 -3.2771195 -3.2564109 -3.2564105 -1.5119909 -1.5118100 -1.5104291 -1.5104124 -1.5078317 -1.5077722 -1.5048274 -1.5048146 -1.5044045 -1.5043515 -1.5022281 -1.5021705 -1.5011943 -1.5011555 -1.4993637 -1.4993020 -1.4986459 -1.4985399 -1.4968139 -1.4967982 -0.0997406 -0.0610926 0.0531719 0.0541509 0.2430145 0.2684201 0.2935889 0.3053472 0.3964645 0.4057146 0.4123928 0.4353096 0.4692845 0.4713307 0.4907167 0.4926085 0.5383034 0.5487515 0.6530365 0.6532356 0.6960030 0.7111543 0.7333231 0.7365098 0.8272584 0.8643276 0.9447313 0.9828927 1.1259854 1.1778334 1.1827735 1.2224657 1.2455633 1.2724893 1.3058365 1.3509245 1.4182944 1.4491351 1.4840918 1.4920487 1.5301346 1.5337637 1.5942357 1.6298207 1.6540451 1.6864723 1.7564296 1.8059860 1.9400709 1.9786938 1.9947808 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 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 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.00000 0.48889 1403 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142270 -6.5142259 -6.5142091 -6.5142090 -6.5119867 -6.5119866 -6.5116639 -6.5116613 -6.5045648 -6.5045629 -6.5044993 -6.5044969 -5.7618477 -5.7618474 -3.3049124 -3.3049108 -3.2771190 -3.2771184 -3.2564100 -3.2564097 -1.5119226 -1.5118844 -1.5103861 -1.5103798 -1.5078022 -1.5077873 -1.5048095 -1.5047952 -1.5044419 -1.5043948 -1.5021901 -1.5021634 -1.5010911 -1.5010736 -1.4992950 -1.4992706 -1.4985931 -1.4985727 -1.4968617 -1.4968215 -0.0849397 -0.0717865 0.0559854 0.0562078 0.2512779 0.2602787 0.2911893 0.2947345 0.4023264 0.4074050 0.4163323 0.4266701 0.4707006 0.4712455 0.4902643 0.4909009 0.5424237 0.5459642 0.6533638 0.6534041 0.7008649 0.7060645 0.7309453 0.7319016 0.8396071 0.8522888 0.9540181 0.9670497 1.1426499 1.1603083 1.2019230 1.2221745 1.2402040 1.2566412 1.3215201 1.3372492 1.4260659 1.4378175 1.4968201 1.5019232 1.5141691 1.5188260 1.6091209 1.6249730 1.6548779 1.6693827 1.7723781 1.7889731 1.9574160 1.9750804 1.9965436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.00000 1404 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5140936 -6.5140575 -6.5140544 -6.5119955 -6.5119879 -6.5116872 -6.5116713 -6.5045887 -6.5045850 -6.5045589 -6.5044672 -5.7619184 -5.7619137 -3.3037016 -3.3036919 -3.2772319 -3.2772314 -3.2565121 -3.2565105 -1.5164572 -1.5159343 -1.5103115 -1.5100592 -1.5089661 -1.5078729 -1.5056610 -1.5048891 -1.5036961 -1.5033659 -1.5028648 -1.5020750 -1.5020420 -1.5019589 -1.5012546 -1.5010499 -1.4995338 -1.4988684 -1.4971563 -1.4964448 -0.3094682 -0.1543447 -0.1013287 -0.0786543 0.2096539 0.2394667 0.2645293 0.4310092 0.4622062 0.4818099 0.4962491 0.4985997 0.5105041 0.5151504 0.5295104 0.5385274 0.5544092 0.5639657 0.7135603 0.7732703 0.8303991 0.8634222 0.9192937 0.9575088 0.9980647 1.0211110 1.0400742 1.0928416 1.1346137 1.2192141 1.2423836 1.2597281 1.2929137 1.3812596 1.3856438 1.3924764 1.4308765 1.4508888 1.4731652 1.4976282 1.5005106 1.5419985 1.5602109 1.6840442 1.6955733 1.7130596 1.7218679 1.7336463 1.7590660 1.8632383 1.9015844 1.9407953 1.9601893 1.9619656 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2707.599 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.02222 1405 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141137 -6.5140947 -6.5140600 -6.5140568 -6.5119951 -6.5119892 -6.5116886 -6.5116710 -6.5045884 -6.5045856 -6.5045606 -6.5044676 -5.7619181 -5.7619134 -3.3037075 -3.3036987 -3.2772313 -3.2772308 -3.2565116 -3.2565103 -1.5164433 -1.5158961 -1.5102703 -1.5100272 -1.5089897 -1.5078984 -1.5056707 -1.5049568 -1.5036854 -1.5033568 -1.5028697 -1.5021138 -1.5020400 -1.5019495 -1.5012774 -1.5010954 -1.4995345 -1.4988696 -1.4971665 -1.4964504 -0.3089396 -0.1538964 -0.1008558 -0.0781825 0.2101706 0.2399096 0.2649385 0.4310930 0.4622623 0.4812843 0.4965139 0.4987355 0.5103074 0.5148896 0.5295640 0.5382869 0.5542012 0.5642750 0.7134258 0.7689082 0.8307390 0.8634656 0.9180245 0.9533788 0.9906107 1.0142607 1.0409327 1.0953365 1.1411487 1.2196151 1.2466575 1.2620076 1.2986526 1.3660906 1.3842508 1.3943030 1.4280341 1.4452438 1.4605423 1.5031548 1.5258394 1.5486823 1.5642181 1.6602523 1.6957479 1.7119109 1.7260663 1.7514498 1.7635443 1.8628207 1.8864492 1.9391686 1.9583515 1.9705475 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.04444 1406 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141148 -6.5140921 -6.5140612 -6.5140593 -6.5119945 -6.5119892 -6.5116850 -6.5116681 -6.5045865 -6.5045832 -6.5045580 -6.5044675 -5.7619170 -5.7619125 -3.3037241 -3.3037170 -3.2772296 -3.2772289 -3.2565098 -3.2565088 -1.5163218 -1.5157094 -1.5101483 -1.5098983 -1.5090408 -1.5079483 -1.5056592 -1.5049743 -1.5036441 -1.5032546 -1.5028515 -1.5020948 -1.5020755 -1.5019153 -1.5013081 -1.5011125 -1.4995117 -1.4988528 -1.4971515 -1.4964496 -0.3073542 -0.1525530 -0.0994377 -0.0767685 0.2117189 0.2412352 0.2661610 0.4313361 0.4624092 0.4799069 0.4969824 0.4992560 0.5097522 0.5141351 0.5297176 0.5374635 0.5535868 0.5651498 0.7128315 0.7571351 0.8316795 0.8634708 0.9126349 0.9431909 0.9721302 0.9964992 1.0428946 1.1003686 1.1594026 1.2206005 1.2527959 1.2735710 1.3127643 1.3401548 1.3648715 1.3955952 1.4251504 1.4358945 1.4543822 1.5277924 1.5474899 1.5579324 1.5834490 1.6410521 1.6704830 1.7148684 1.7435374 1.7642177 1.7834808 1.8565302 1.8650331 1.9333258 1.9532247 1.9655332 1.9906389 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.06667 1407 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5140941 -6.5140640 -6.5140632 -6.5119941 -6.5119885 -6.5116825 -6.5116676 -6.5045847 -6.5045814 -6.5045562 -6.5044680 -5.7619153 -5.7619109 -3.3037525 -3.3037461 -3.2772264 -3.2772261 -3.2565072 -3.2565063 -1.5161484 -1.5155274 -1.5099249 -1.5096941 -1.5091045 -1.5080257 -1.5057192 -1.5050191 -1.5035948 -1.5031653 -1.5028242 -1.5021599 -1.5021141 -1.5018876 -1.5013744 -1.5011851 -1.4994933 -1.4988251 -1.4971456 -1.4964483 -0.3047139 -0.1503206 -0.0970783 -0.0744177 0.2142923 0.2434328 0.2681780 0.4317116 0.4625542 0.4780831 0.4970950 0.5002134 0.5088304 0.5129641 0.5299477 0.5357465 0.5526488 0.5664214 0.7107741 0.7416073 0.8329075 0.8630335 0.8989236 0.9309595 0.9507038 0.9725062 1.0456071 1.1048436 1.1865579 1.2217442 1.2547972 1.2928033 1.3108312 1.3254448 1.3396155 1.3907254 1.4158127 1.4500509 1.4607962 1.5419067 1.5485578 1.5707150 1.6121422 1.6414829 1.6591853 1.7171283 1.7440310 1.7744638 1.8059249 1.8352423 1.8616600 1.9305084 1.9412111 1.9465287 1.9784456 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 96 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 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.08889 1408 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141196 -6.5140988 -6.5140679 -6.5140663 -6.5119912 -6.5119877 -6.5116803 -6.5116690 -6.5045834 -6.5045806 -6.5045545 -6.5044692 -5.7619129 -5.7619087 -3.3037921 -3.3037860 -3.2772229 -3.2772221 -3.2565039 -3.2565029 -1.5159258 -1.5153026 -1.5096255 -1.5094307 -1.5091645 -1.5080994 -1.5058329 -1.5050811 -1.5035181 -1.5030815 -1.5027746 -1.5022599 -1.5022036 -1.5018670 -1.5014653 -1.5012614 -1.4994800 -1.4987798 -1.4971293 -1.4964495 -0.3010215 -0.1472093 -0.0937841 -0.0711393 0.2178806 0.2464853 0.2709578 0.4321768 0.4625194 0.4762428 0.4966425 0.5012129 0.5074332 0.5115055 0.5302039 0.5326780 0.5515989 0.5678244 0.7036713 0.7289303 0.8334595 0.8612162 0.8773536 0.9106875 0.9376066 0.9475027 1.0490070 1.1076643 1.2192283 1.2225430 1.2530759 1.2765743 1.3042407 1.3131921 1.3385199 1.3908110 1.4241455 1.4569482 1.4821228 1.5334114 1.5475414 1.5737335 1.6419916 1.6577004 1.6743592 1.7176963 1.7407583 1.7693879 1.8072048 1.8374855 1.8578885 1.9185228 1.9285227 1.9445152 1.9719081 1.9981514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.11111 1409 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141098 -6.5140739 -6.5140721 -6.5119876 -6.5119867 -6.5116772 -6.5116691 -6.5045803 -6.5045794 -6.5045501 -6.5044704 -5.7619100 -5.7619060 -3.3038419 -3.3038357 -3.2772184 -3.2772170 -3.2564996 -3.2564982 -1.5156505 -1.5150569 -1.5094317 -1.5092572 -1.5090161 -1.5082148 -1.5059706 -1.5051574 -1.5034061 -1.5029855 -1.5026927 -1.5023881 -1.5023061 -1.5018427 -1.5015873 -1.5013378 -1.4994355 -1.4987239 -1.4971064 -1.4964454 -0.2962813 -0.1432341 -0.0895645 -0.0669468 0.2224683 0.2503675 0.2744537 0.4326716 0.4620049 0.4748264 0.4955423 0.5013346 0.5051622 0.5099879 0.5280835 0.5304925 0.5507300 0.5690005 0.6892715 0.7241032 0.8293910 0.8531487 0.8575074 0.8851867 0.9192004 0.9375006 1.0529998 1.1084764 1.2190523 1.2427121 1.2454500 1.2583144 1.2874168 1.3011446 1.3554898 1.3977342 1.4357963 1.4720982 1.4942148 1.5330614 1.5434583 1.5724342 1.6700146 1.6821989 1.6893999 1.7125102 1.7480570 1.7569139 1.8031250 1.8391205 1.8490189 1.9023538 1.9349304 1.9480995 1.9652648 1.9770454 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.13333 1410 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141225 -6.5141197 -6.5140824 -6.5140776 -6.5119871 -6.5119813 -6.5116755 -6.5116674 -6.5045781 -6.5045751 -6.5045463 -6.5044705 -5.7619067 -5.7619027 -3.3039003 -3.3038941 -3.2772125 -3.2772114 -3.2564944 -3.2564930 -1.5152814 -1.5147704 -1.5095503 -1.5088217 -1.5086152 -1.5083576 -1.5060619 -1.5052629 -1.5032999 -1.5028487 -1.5026567 -1.5025053 -1.5023785 -1.5018043 -1.5016654 -1.5014684 -1.4993987 -1.4986707 -1.4970838 -1.4964205 -0.2904992 -0.1384162 -0.0844323 -0.0618598 0.2280331 0.2550457 0.2785988 0.4331145 0.4607368 0.4741541 0.4937230 0.4967256 0.5028831 0.5089746 0.5234399 0.5305951 0.5502138 0.5694829 0.6735981 0.7232760 0.8120406 0.8347960 0.8445182 0.8670580 0.9016598 0.9352105 1.0573648 1.1066652 1.2052103 1.2194476 1.2316503 1.2665291 1.2832863 1.3117671 1.3667120 1.4012618 1.4367099 1.5010768 1.5019184 1.5235874 1.5580674 1.5856541 1.6683274 1.6857226 1.7038857 1.7210106 1.7507327 1.7680080 1.8089260 1.8307366 1.8372931 1.8923932 1.9371035 1.9484150 1.9610392 1.9649990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.15556 1411 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141291 -6.5141275 -6.5140941 -6.5140923 -6.5119869 -6.5119833 -6.5116718 -6.5116667 -6.5045776 -6.5045726 -6.5045433 -6.5044719 -5.7619028 -5.7618991 -3.3039675 -3.3039617 -3.2772062 -3.2772052 -3.2564886 -3.2564875 -1.5149412 -1.5144337 -1.5097466 -1.5086791 -1.5082844 -1.5081650 -1.5062218 -1.5053813 -1.5032107 -1.5028290 -1.5026802 -1.5025928 -1.5023943 -1.5018418 -1.5017163 -1.5016405 -1.4993634 -1.4986294 -1.4970976 -1.4964181 -0.2836832 -0.1327849 -0.0784053 -0.0559062 0.2345469 0.2604726 0.2833005 0.4333637 0.4587245 0.4741378 0.4842229 0.4912408 0.5009940 0.5087251 0.5206205 0.5304146 0.5500346 0.5686939 0.6606159 0.7237776 0.7875779 0.8103206 0.8235146 0.8630954 0.8928535 0.9332174 1.0616078 1.1010905 1.1852869 1.1920466 1.2181873 1.2593815 1.2843255 1.3466676 1.3690955 1.3972334 1.4317273 1.5079041 1.5263267 1.5407946 1.5651644 1.6171366 1.6460847 1.6717783 1.7029103 1.7421268 1.7504107 1.7832979 1.8098143 1.8303240 1.8526150 1.8841518 1.9244517 1.9295372 1.9566606 1.9794861 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.17778 1412 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141268 -6.5141010 -6.5140990 -6.5119834 -6.5119823 -6.5116708 -6.5116655 -6.5045752 -6.5045693 -6.5045401 -6.5044726 -5.7618986 -5.7618950 -3.3040402 -3.3040345 -3.2771993 -3.2771984 -3.2564822 -3.2564808 -1.5144454 -1.5140667 -1.5098924 -1.5088208 -1.5077581 -1.5076313 -1.5063531 -1.5055404 -1.5031289 -1.5029090 -1.5027709 -1.5025411 -1.5022724 -1.5019633 -1.5017855 -1.5016407 -1.4993100 -1.4986032 -1.4970826 -1.4963938 -0.2758437 -0.1263793 -0.0715063 -0.0491219 0.2419723 0.2665888 0.2884331 0.4330444 0.4562247 0.4658465 0.4743891 0.4883301 0.4985086 0.5087025 0.5194315 0.5296948 0.5501082 0.5659837 0.6513424 0.7248216 0.7637802 0.7832311 0.7984438 0.8645238 0.8895839 0.9303605 1.0643031 1.0911771 1.1651119 1.1702066 1.1998383 1.2583095 1.2867960 1.3482142 1.3763251 1.4093806 1.4293689 1.5021351 1.5563820 1.5681119 1.5723786 1.6235023 1.6489525 1.6611158 1.6960425 1.7383888 1.7524142 1.7749033 1.8276721 1.8504701 1.8673254 1.8913421 1.9128056 1.9187654 1.9481172 1.9824835 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.20000 1413 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141445 -6.5141328 -6.5141134 -6.5141106 -6.5119859 -6.5119833 -6.5116699 -6.5116670 -6.5045752 -6.5045686 -6.5045378 -6.5044759 -5.7618941 -5.7618906 -3.3041187 -3.3041132 -3.2771920 -3.2771917 -3.2564760 -3.2564744 -1.5140373 -1.5137197 -1.5101074 -1.5090757 -1.5072055 -1.5070784 -1.5065172 -1.5057170 -1.5031516 -1.5029984 -1.5029537 -1.5024871 -1.5021629 -1.5021108 -1.5019442 -1.5015700 -1.4992644 -1.4985605 -1.4970991 -1.4964792 -0.2669944 -0.1192528 -0.0637664 -0.0415578 0.2502561 0.2733146 0.2938211 0.4297922 0.4462163 0.4534872 0.4737294 0.4855442 0.4954758 0.5083791 0.5188045 0.5280422 0.5503426 0.5608243 0.6454742 0.7257177 0.7429850 0.7579118 0.7732982 0.8659793 0.8891121 0.9259733 1.0602073 1.0813060 1.1445357 1.1580842 1.1813544 1.2602118 1.2885058 1.3320085 1.3645313 1.4301582 1.4539016 1.4983182 1.5576445 1.5712405 1.5950219 1.6164270 1.6631584 1.6750722 1.6952581 1.7220321 1.7442462 1.7757681 1.8344224 1.8573271 1.8892162 1.8997644 1.9120598 1.9261042 1.9472252 1.9846871 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.22222 1414 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141543 -6.5141407 -6.5141218 -6.5141204 -6.5119854 -6.5119830 -6.5116694 -6.5116661 -6.5045743 -6.5045673 -6.5045339 -6.5044764 -5.7618893 -5.7618861 -3.3042001 -3.3041959 -3.2771843 -3.2771839 -3.2564689 -3.2564677 -1.5136141 -1.5133616 -1.5102911 -1.5093077 -1.5067438 -1.5065730 -1.5063969 -1.5058589 -1.5032962 -1.5031823 -1.5029427 -1.5025503 -1.5022631 -1.5020847 -1.5019112 -1.5014572 -1.4992109 -1.4985348 -1.4970874 -1.4964832 -0.2571527 -0.1114761 -0.0552246 -0.0332810 0.2593248 0.2805442 0.2992255 0.4127225 0.4377206 0.4506927 0.4711530 0.4835393 0.4918768 0.5075026 0.5180301 0.5248943 0.5504649 0.5534658 0.6422665 0.7202542 0.7297124 0.7384246 0.7504801 0.8649489 0.8903280 0.9199120 1.0443043 1.0771274 1.1302641 1.1491317 1.1659668 1.2615903 1.2874156 1.3148856 1.3541698 1.4343601 1.4938398 1.5000199 1.5385753 1.5626711 1.5896579 1.6355759 1.6675078 1.6924218 1.7081343 1.7130688 1.7333758 1.7890722 1.8192532 1.8715595 1.8841878 1.9031701 1.9157936 1.9420228 1.9802543 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11433.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.04545 0.24444 1415 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141627 -6.5141459 -6.5141282 -6.5141250 -6.5119841 -6.5119804 -6.5116679 -6.5116654 -6.5045721 -6.5045631 -6.5045288 -6.5044756 -5.7618844 -5.7618814 -3.3042834 -3.3042791 -3.2771763 -3.2771758 -3.2564610 -3.2564603 -1.5131910 -1.5129863 -1.5104442 -1.5095182 -1.5069004 -1.5061372 -1.5057988 -1.5057226 -1.5034378 -1.5033383 -1.5029324 -1.5026399 -1.5023135 -1.5020743 -1.5016767 -1.5012784 -1.4991569 -1.4984888 -1.4970611 -1.4964606 -0.2463417 -0.1031473 -0.0459328 -0.0243830 0.2690596 0.2881229 0.3043101 0.3877804 0.4355914 0.4478872 0.4666125 0.4815336 0.4875392 0.5061005 0.5166102 0.5196569 0.5441443 0.5514052 0.6409929 0.7031035 0.7219982 0.7275561 0.7369553 0.8605038 0.8904389 0.9138589 1.0236901 1.0733255 1.1231617 1.1400973 1.1559555 1.2576555 1.2828996 1.3034406 1.3501243 1.4397482 1.4843274 1.5133290 1.5334698 1.5650168 1.5801813 1.6347216 1.6556005 1.6987213 1.7183475 1.7287797 1.7448701 1.7907739 1.8220003 1.8745747 1.8835590 1.8951174 1.9106036 1.9841814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.26667 1416 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141758 -6.5141585 -6.5141417 -6.5141367 -6.5119837 -6.5119822 -6.5116677 -6.5116661 -6.5045730 -6.5045629 -6.5045255 -6.5044767 -5.7618796 -5.7618767 -3.3043687 -3.3043640 -3.2771686 -3.2771677 -3.2564539 -3.2564533 -1.5128414 -1.5126473 -1.5106166 -1.5097977 -1.5070932 -1.5063095 -1.5052601 -1.5050979 -1.5036083 -1.5035300 -1.5030429 -1.5028890 -1.5024372 -1.5020537 -1.5014434 -1.5010945 -1.4991049 -1.4984732 -1.4970471 -1.4964920 -0.2345907 -0.0944000 -0.0359610 -0.0149890 0.2792372 0.2957650 0.3086030 0.3623206 0.4331324 0.4450412 0.4613286 0.4768873 0.4822143 0.5043946 0.5117753 0.5151973 0.5362079 0.5518084 0.6410373 0.6868768 0.7110976 0.7170504 0.7379639 0.8528912 0.8836783 0.9122852 1.0028510 1.0692552 1.1200699 1.1296397 1.1525402 1.2443664 1.2797384 1.2997301 1.3518023 1.4447210 1.4681281 1.4881153 1.5371582 1.5592944 1.6033445 1.6266202 1.6425109 1.6819234 1.7182820 1.7453621 1.7740523 1.7995479 1.8302990 1.8658850 1.8756168 1.9072958 1.9226047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.04545 0.28889 1417 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141854 -6.5141643 -6.5141526 -6.5141501 -6.5119834 -6.5119802 -6.5116652 -6.5116621 -6.5045728 -6.5045586 -6.5045214 -6.5044770 -5.7618747 -5.7618721 -3.3044515 -3.3044474 -3.2771605 -3.2771596 -3.2564464 -3.2564461 -1.5124596 -1.5122941 -1.5107417 -1.5100229 -1.5072350 -1.5064794 -1.5046847 -1.5045683 -1.5037690 -1.5036681 -1.5031988 -1.5029993 -1.5024586 -1.5020161 -1.5011350 -1.5008500 -1.4990676 -1.4984285 -1.4969961 -1.4965025 -0.2219373 -0.0854194 -0.0254004 -0.0052646 0.2892765 0.3024521 0.3116296 0.3390859 0.4283599 0.4423876 0.4565045 0.4674059 0.4754613 0.5006802 0.5071066 0.5125607 0.5299983 0.5522386 0.6419579 0.6740834 0.6992593 0.7141151 0.7410855 0.8427174 0.8699791 0.9143132 0.9838989 1.0667276 1.1160445 1.1198896 1.1545455 1.2275452 1.2793970 1.2997620 1.3568233 1.4395353 1.4522058 1.4706374 1.5302438 1.5482001 1.5934490 1.6360986 1.6491301 1.6728673 1.7097343 1.7376603 1.7995649 1.8171798 1.8391639 1.8627851 1.8772737 1.9132493 1.9616330 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2540.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.31111 1418 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141716 -6.5141646 -6.5141599 -6.5119834 -6.5119808 -6.5116632 -6.5116628 -6.5045717 -6.5045574 -6.5045181 -6.5044787 -5.7618700 -5.7618677 -3.3045323 -3.3045283 -3.2771531 -3.2771526 -3.2564398 -3.2564393 -1.5121530 -1.5120144 -1.5108367 -1.5102438 -1.5073714 -1.5066357 -1.5042509 -1.5041786 -1.5038289 -1.5036883 -1.5033864 -1.5031615 -1.5024515 -1.5020139 -1.5008625 -1.5005942 -1.4990161 -1.4984114 -1.4969846 -1.4965134 -0.2084311 -0.0764661 -0.0143723 0.0045692 0.2949378 0.3038204 0.3152496 0.3245610 0.4202089 0.4400790 0.4488323 0.4578039 0.4670914 0.4949533 0.5066231 0.5100212 0.5252027 0.5526022 0.6434016 0.6649701 0.6909509 0.7139888 0.7446814 0.8307221 0.8531553 0.9152526 0.9686944 1.0660668 1.1068341 1.1146762 1.1595966 1.2139107 1.2811989 1.2996792 1.3629891 1.4169432 1.4382300 1.4719709 1.5093329 1.5509763 1.5688808 1.6301235 1.6386782 1.6848587 1.7132982 1.7352735 1.7892366 1.8218320 1.8509208 1.8851843 1.8891056 1.9359293 1.9956629 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2655.756 Mflops Seclr4(Backtransform (CPU)) : 0.010 1129.506 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.33333 1419 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141963 -6.5141783 -6.5141704 -6.5141681 -6.5119834 -6.5119796 -6.5116625 -6.5116616 -6.5045693 -6.5045560 -6.5045157 -6.5044795 -5.7618655 -5.7618635 -3.3046084 -3.3046042 -3.2771460 -3.2771454 -3.2564331 -3.2564329 -1.5118865 -1.5118182 -1.5108309 -1.5104767 -1.5074926 -1.5068051 -1.5042098 -1.5041307 -1.5037353 -1.5035284 -1.5032916 -1.5030695 -1.5024275 -1.5019870 -1.5005981 -1.5003195 -1.4989608 -1.4984005 -1.4969474 -1.4965256 -0.1941370 -0.0679058 -0.0030407 0.0142333 0.2816935 0.3080526 0.3171838 0.3268160 0.4095500 0.4295505 0.4418239 0.4535997 0.4597546 0.4900836 0.5050059 0.5092958 0.5217393 0.5528629 0.6451286 0.6590468 0.6860779 0.7153146 0.7481781 0.8176633 0.8356480 0.9122740 0.9586590 1.0658001 1.0993796 1.1081704 1.1656317 1.2076798 1.2844506 1.2969219 1.3673600 1.3927969 1.4277742 1.4783939 1.4877407 1.5436652 1.5582285 1.6062028 1.6366785 1.6715109 1.7104963 1.7580450 1.7831358 1.8110710 1.8558073 1.8953886 1.9314012 1.9671655 1.9953187 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2809.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.04545 0.35556 1420 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142043 -6.5141883 -6.5141777 -6.5141723 -6.5119829 -6.5119780 -6.5116639 -6.5116607 -6.5045686 -6.5045554 -6.5045123 -6.5044806 -5.7618614 -5.7618596 -3.3046785 -3.3046752 -3.2771395 -3.2771387 -3.2564280 -3.2564272 -1.5117549 -1.5116470 -1.5108059 -1.5106145 -1.5076244 -1.5069936 -1.5043354 -1.5042554 -1.5038586 -1.5036387 -1.5027675 -1.5027008 -1.5023793 -1.5019678 -1.5003351 -1.5000753 -1.4989199 -1.4983975 -1.4969189 -1.4965373 -0.1791414 -0.0602510 0.0083730 0.0233987 0.2646133 0.3080520 0.3175991 0.3370796 0.3972037 0.4120193 0.4417561 0.4460329 0.4584607 0.4858704 0.5020219 0.5086620 0.5205335 0.5529777 0.6469112 0.6555565 0.6840394 0.7170922 0.7507713 0.8038424 0.8199553 0.9056608 0.9526752 1.0629229 1.0948205 1.1027476 1.1724111 1.2093911 1.2848149 1.2935460 1.3572483 1.3825028 1.4241728 1.4624619 1.4901311 1.5228550 1.5645439 1.5819784 1.6286433 1.6566742 1.7070965 1.7417914 1.7936230 1.8203202 1.8650235 1.8972296 1.9746748 1.9823162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.04545 0.37778 1421 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142093 -6.5142065 -6.5141874 -6.5141811 -6.5119830 -6.5119803 -6.5116672 -6.5116644 -6.5045708 -6.5045571 -6.5045094 -6.5044842 -5.7618579 -5.7618563 -3.3047425 -3.3047390 -3.2771344 -3.2771336 -3.2564234 -3.2564219 -1.5117653 -1.5115605 -1.5107738 -1.5106857 -1.5077379 -1.5072905 -1.5044803 -1.5044186 -1.5039896 -1.5038103 -1.5023946 -1.5023466 -1.5022706 -1.5019438 -1.5001211 -1.4998581 -1.4988699 -1.4984233 -1.4969293 -1.4965831 -0.1635576 -0.0541882 0.0195735 0.0317332 0.2502935 0.3025222 0.3171177 0.3491166 0.3810952 0.3996282 0.4372329 0.4435744 0.4596512 0.4819356 0.4989833 0.5060532 0.5221269 0.5528823 0.6486115 0.6537387 0.6841705 0.7184318 0.7512328 0.7888186 0.8094859 0.8980038 0.9477911 1.0544394 1.0901684 1.1066413 1.1808432 1.2154121 1.2755740 1.2954651 1.3355049 1.3841081 1.4258196 1.4436891 1.4913646 1.5140498 1.5570716 1.5693994 1.6186964 1.6404189 1.7104160 1.7197465 1.7754270 1.8475125 1.8814638 1.8993707 1.9857075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.04545 0.40000 1422 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142186 -6.5142106 -6.5141948 -6.5141911 -6.5119830 -6.5119801 -6.5116678 -6.5116644 -6.5045709 -6.5045574 -6.5045063 -6.5044867 -5.7618547 -5.7618534 -3.3047973 -3.3047942 -3.2771294 -3.2771286 -3.2564190 -3.2564179 -1.5118149 -1.5115396 -1.5107086 -1.5106180 -1.5078234 -1.5074535 -1.5045883 -1.5045597 -1.5041372 -1.5040123 -1.5023399 -1.5021404 -1.5019351 -1.5017769 -1.4998552 -1.4996665 -1.4988248 -1.4984389 -1.4968908 -1.4966178 -0.1475397 -0.0505548 0.0301649 0.0389960 0.2403603 0.2946249 0.3129275 0.3595333 0.3638576 0.3947413 0.4300750 0.4449229 0.4616482 0.4781571 0.4961774 0.5024342 0.5253477 0.5525071 0.6501535 0.6530137 0.6858687 0.7186256 0.7485980 0.7732645 0.8061588 0.8908490 0.9428549 1.0399456 1.0914162 1.1162991 1.1908244 1.2202292 1.2653950 1.2926985 1.3192138 1.3828699 1.4263314 1.4337252 1.4838048 1.5218144 1.5347933 1.5648556 1.6157162 1.6225536 1.6972813 1.7191968 1.7564128 1.8510594 1.8945086 1.9194650 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.42222 1423 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142247 -6.5142181 -6.5142021 -6.5141974 -6.5119851 -6.5119820 -6.5116681 -6.5116644 -6.5045707 -6.5045591 -6.5045057 -6.5044893 -5.7618521 -5.7618510 -3.3048429 -3.3048399 -3.2771252 -3.2771249 -3.2564155 -3.2564148 -1.5118888 -1.5116304 -1.5106430 -1.5105262 -1.5078847 -1.5075866 -1.5047183 -1.5046631 -1.5042886 -1.5041404 -1.5023112 -1.5021144 -1.5016115 -1.5015217 -1.4996673 -1.4995064 -1.4987728 -1.4984741 -1.4968655 -1.4966896 -0.1312962 -0.0501946 0.0396304 0.0451204 0.2354786 0.2859754 0.3056820 0.3415553 0.3748357 0.3948802 0.4238479 0.4453258 0.4639617 0.4749033 0.4937100 0.4987784 0.5292959 0.5517404 0.6514467 0.6529199 0.6886442 0.7173357 0.7436155 0.7587879 0.8090399 0.8837707 0.9392407 1.0224608 1.0987757 1.1291216 1.1988581 1.2199856 1.2576530 1.2840444 1.3125689 1.3759423 1.4182085 1.4390680 1.4826571 1.5127317 1.5346928 1.5520256 1.6044644 1.6219200 1.6755681 1.7300244 1.7381845 1.8410117 1.9061018 1.9443701 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.44444 1424 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142271 -6.5142215 -6.5142053 -6.5142048 -6.5119845 -6.5119829 -6.5116679 -6.5116619 -6.5045689 -6.5045588 -6.5045058 -6.5044895 -5.7618500 -5.7618491 -3.3048777 -3.3048746 -3.2771219 -3.2771217 -3.2564127 -3.2564121 -1.5119421 -1.5117075 -1.5105545 -1.5104462 -1.5078124 -1.5076922 -1.5047803 -1.5047327 -1.5043815 -1.5042586 -1.5022663 -1.5021153 -1.5013662 -1.5012967 -1.4995061 -1.4993856 -1.4986898 -1.4985003 -1.4968812 -1.4967217 -0.1151127 -0.0536601 0.0472774 0.0502200 0.2355160 0.2777420 0.2974768 0.3236480 0.3864357 0.3984400 0.4184174 0.4432755 0.4661734 0.4729864 0.4916911 0.4955704 0.5335610 0.5504585 0.6524306 0.6531469 0.6921061 0.7147650 0.7382312 0.7465816 0.8160985 0.8754411 0.9391890 1.0045870 1.1103723 1.1441797 1.1932453 1.2252359 1.2438743 1.2869167 1.3056638 1.3654904 1.4124818 1.4484861 1.4858192 1.4980527 1.5344698 1.5466928 1.5887775 1.6327174 1.6550797 1.7180778 1.7451631 1.8261103 1.9202940 1.9648840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.46667 1425 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142302 -6.5142247 -6.5142087 -6.5142076 -6.5119872 -6.5119827 -6.5116698 -6.5116624 -6.5045682 -6.5045606 -6.5045054 -6.5044902 -5.7618486 -5.7618479 -3.3049013 -3.3048984 -3.2771204 -3.2771196 -3.2564111 -3.2564102 -1.5119654 -1.5118116 -1.5104901 -1.5104365 -1.5078324 -1.5077695 -1.5048152 -1.5047869 -1.5044461 -1.5043361 -1.5022434 -1.5021276 -1.5011888 -1.5011511 -1.4994213 -1.4993183 -1.4986378 -1.4985319 -1.4968599 -1.4967579 -0.0993817 -0.0609553 0.0522294 0.0544691 0.2393451 0.2706201 0.2904599 0.3092300 0.3952551 0.4048376 0.4139300 0.4382207 0.4678608 0.4726861 0.4902553 0.4930887 0.5377949 0.5485459 0.6530453 0.6534838 0.6958226 0.7115803 0.7339362 0.7375975 0.8254815 0.8654794 0.9435292 0.9880230 1.1247627 1.1607026 1.1781656 1.2194466 1.2438203 1.2895775 1.3032774 1.3521576 1.4127136 1.4567120 1.4786957 1.5045437 1.5176183 1.5488218 1.5833764 1.6335435 1.6480862 1.7004761 1.7600202 1.8095548 1.9360619 1.9819465 1.9912704 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 91 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)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.526 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.04545 0.48889 1426 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142266 -6.5142255 -6.5142079 -6.5142067 -6.5119869 -6.5119848 -6.5116673 -6.5116609 -6.5045676 -6.5045612 -6.5045040 -6.5044911 -5.7618476 -5.7618474 -3.3049118 -3.3049107 -3.2771190 -3.2771186 -3.2564099 -3.2564095 -1.5119297 -1.5118676 -1.5104441 -1.5104107 -1.5077925 -1.5077488 -1.5048441 -1.5047919 -1.5044511 -1.5043554 -1.5022314 -1.5021162 -1.5010972 -1.5010615 -1.4993380 -1.4992749 -1.4986020 -1.4985550 -1.4968304 -1.4968194 -0.0846334 -0.0715457 0.0544844 0.0570890 0.2441206 0.2653688 0.2864002 0.3008643 0.4007869 0.4072654 0.4150681 0.4319688 0.4687767 0.4730389 0.4895582 0.4916398 0.5414719 0.5461471 0.6533160 0.6537363 0.6988817 0.7088457 0.7315973 0.7327466 0.8346777 0.8559316 0.9501308 0.9754048 1.1404852 1.1599841 1.1801368 1.2001340 1.2590214 1.2757106 1.3164067 1.3374680 1.4164096 1.4544841 1.4844737 1.5002166 1.5175252 1.5393833 1.5910977 1.6184643 1.6603107 1.6854040 1.7759802 1.7926957 1.9523609 1.9724807 1.9990699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.00000 1427 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140962 -6.5140589 -6.5140544 -6.5119962 -6.5119871 -6.5116806 -6.5116691 -6.5045871 -6.5045827 -6.5045594 -6.5044714 -5.7619183 -5.7619139 -3.3037013 -3.3036930 -3.2772319 -3.2772311 -3.2565118 -3.2565114 -1.5164038 -1.5159049 -1.5103686 -1.5100095 -1.5089330 -1.5078903 -1.5056532 -1.5048794 -1.5036917 -1.5032679 -1.5028435 -1.5020813 -1.5020258 -1.5019566 -1.5012363 -1.5010566 -1.4995041 -1.4989090 -1.4972470 -1.4964566 -0.3079552 -0.1573821 -0.1076231 -0.0723720 0.2097348 0.2369091 0.2760589 0.4213978 0.4631016 0.4873862 0.4955543 0.4997096 0.5095093 0.5155889 0.5291614 0.5382827 0.5537110 0.5633852 0.7181693 0.7752895 0.8235759 0.8421984 0.9219161 0.9526853 0.9963986 1.0241308 1.0572277 1.0949715 1.1349140 1.2049168 1.2376504 1.2763660 1.3000226 1.3757674 1.3852731 1.3929891 1.4225900 1.4668616 1.4673599 1.5077543 1.5107765 1.5481384 1.5691090 1.6684999 1.6806197 1.7036984 1.7411396 1.7498006 1.7604603 1.8446604 1.8880122 1.9091316 1.9534548 1.9712125 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 94 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 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.02222 1428 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140961 -6.5140591 -6.5140556 -6.5119960 -6.5119873 -6.5116824 -6.5116698 -6.5045881 -6.5045831 -6.5045590 -6.5044707 -5.7619180 -5.7619135 -3.3037073 -3.3036986 -3.2772314 -3.2772307 -3.2565113 -3.2565109 -1.5163871 -1.5158812 -1.5102694 -1.5100386 -1.5089724 -1.5079091 -1.5056577 -1.5049197 -1.5036849 -1.5032735 -1.5028414 -1.5020952 -1.5020047 -1.5019536 -1.5012772 -1.5010786 -1.4995027 -1.4989026 -1.4972469 -1.4964541 -0.3074269 -0.1569311 -0.1071394 -0.0719133 0.2102476 0.2373642 0.2764512 0.4215429 0.4630342 0.4867485 0.4957652 0.5000210 0.5093313 0.5153369 0.5292343 0.5380522 0.5535338 0.5636725 0.7180216 0.7709145 0.8239006 0.8423392 0.9202752 0.9490086 0.9887366 1.0175292 1.0580608 1.0972761 1.1414511 1.2053962 1.2436835 1.2771675 1.3055807 1.3663064 1.3819603 1.3872846 1.4214554 1.4577383 1.4738950 1.5000898 1.5336875 1.5568244 1.5707038 1.6498200 1.6940231 1.7090611 1.7214162 1.7594510 1.7727059 1.8437349 1.8722700 1.9170826 1.9501762 1.9754676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.04444 1429 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141146 -6.5140928 -6.5140626 -6.5140593 -6.5119946 -6.5119885 -6.5116814 -6.5116697 -6.5045873 -6.5045819 -6.5045581 -6.5044713 -5.7619169 -5.7619126 -3.3037240 -3.3037170 -3.2772294 -3.2772292 -3.2565097 -3.2565093 -1.5163018 -1.5157063 -1.5101757 -1.5099080 -1.5090178 -1.5079582 -1.5056559 -1.5049713 -1.5036544 -1.5031845 -1.5028345 -1.5021086 -1.5020773 -1.5019262 -1.5013256 -1.5011316 -1.4994896 -1.4988862 -1.4972429 -1.4964675 -0.3058424 -0.1555799 -0.1056895 -0.0705390 0.2117845 0.2387261 0.2776218 0.4219696 0.4628258 0.4851316 0.4962482 0.5007483 0.5088542 0.5145944 0.5294441 0.5372674 0.5529909 0.5645065 0.7173513 0.7591684 0.8247604 0.8426894 0.9131006 0.9410529 0.9694933 1.0001099 1.0599753 1.1020332 1.1596744 1.2065788 1.2584217 1.2805966 1.3195201 1.3416691 1.3632633 1.3817131 1.4292678 1.4417609 1.4720514 1.5241918 1.5441467 1.5709744 1.5851548 1.6407915 1.6828822 1.7014858 1.7401049 1.7592936 1.7912007 1.8374581 1.8558697 1.9196461 1.9413187 1.9789264 1.9922617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.20833 0.09091 0.06667 1430 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5140957 -6.5140652 -6.5140628 -6.5119919 -6.5119885 -6.5116806 -6.5116687 -6.5045859 -6.5045811 -6.5045560 -6.5044710 -5.7619152 -5.7619110 -3.3037529 -3.3037461 -3.2772266 -3.2772260 -3.2565073 -3.2565069 -1.5161284 -1.5155432 -1.5099272 -1.5096980 -1.5090918 -1.5080368 -1.5057095 -1.5050381 -1.5035925 -1.5031305 -1.5027926 -1.5021476 -1.5021207 -1.5019098 -1.5013912 -1.5011928 -1.4994652 -1.4988503 -1.4972273 -1.4964602 -0.3032037 -0.1533341 -0.1032772 -0.0682545 0.2143386 0.2409857 0.2795510 0.4226474 0.4624559 0.4830061 0.4967524 0.5013660 0.5082368 0.5134518 0.5297433 0.5356223 0.5521258 0.5657509 0.7149283 0.7439631 0.8258120 0.8429924 0.8967395 0.9321996 0.9469794 0.9762802 1.0623643 1.1064526 1.1867123 1.2079941 1.2685681 1.2928911 1.3099001 1.3301814 1.3432004 1.3788674 1.4216797 1.4547274 1.4739166 1.5339678 1.5458872 1.5835434 1.6139129 1.6510973 1.6637811 1.7029831 1.7483301 1.7644802 1.7976781 1.8296779 1.8532382 1.9123997 1.9358642 1.9640155 1.9888205 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)) : 0.050 7097.898 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= 0.20833 0.09091 0.08889 1431 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141004 -6.5140693 -6.5140663 -6.5119899 -6.5119866 -6.5116772 -6.5116695 -6.5045832 -6.5045796 -6.5045539 -6.5044713 -5.7619129 -5.7619088 -3.3037921 -3.3037856 -3.2772230 -3.2772222 -3.2565040 -3.2565028 -1.5159101 -1.5153076 -1.5096215 -1.5094683 -1.5091481 -1.5081352 -1.5058175 -1.5050779 -1.5035125 -1.5030442 -1.5027516 -1.5022256 -1.5021757 -1.5018700 -1.5014748 -1.5012430 -1.4994475 -1.4988119 -1.4972057 -1.4964509 -0.2995134 -0.1502035 -0.0999081 -0.0650695 0.2178992 0.2441258 0.2822030 0.4235293 0.4618776 0.4807053 0.4970435 0.5012597 0.5076690 0.5119960 0.5300542 0.5326800 0.5511288 0.5671698 0.7066099 0.7324494 0.8261322 0.8426050 0.8742560 0.9098508 0.9362642 0.9512404 1.0649505 1.1095511 1.2090496 1.2192037 1.2646453 1.2800843 1.3072255 1.3094536 1.3496394 1.3799618 1.4265604 1.4692320 1.4814519 1.5226738 1.5524372 1.5950551 1.6423928 1.6547036 1.6752474 1.7053497 1.7460893 1.7617754 1.7940075 1.8384270 1.8554319 1.8922915 1.9429232 1.9456764 1.9876601 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.20833 0.09091 0.11111 1432 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141090 -6.5140731 -6.5140704 -6.5119870 -6.5119818 -6.5116755 -6.5116690 -6.5045817 -6.5045773 -6.5045490 -6.5044729 -5.7619100 -5.7619060 -3.3038419 -3.3038350 -3.2772182 -3.2772172 -3.2564996 -3.2564986 -1.5156258 -1.5150506 -1.5093828 -1.5092482 -1.5090165 -1.5082077 -1.5059289 -1.5051648 -1.5034060 -1.5029408 -1.5026913 -1.5023463 -1.5022593 -1.5018476 -1.5015606 -1.5013459 -1.4994012 -1.4987477 -1.4971790 -1.4964649 -0.2947761 -0.1462029 -0.0955918 -0.0609980 0.2224495 0.2481225 0.2855248 0.4245462 0.4610325 0.4784182 0.4967338 0.4998661 0.5068940 0.5102782 0.5280892 0.5305321 0.5502792 0.5684148 0.6911633 0.7285662 0.8219725 0.8398645 0.8528816 0.8818226 0.9181179 0.9406212 1.0674073 1.1111094 1.2083851 1.2423449 1.2458714 1.2633044 1.2962258 1.3061559 1.3596800 1.3899114 1.4382996 1.4756368 1.4887111 1.5325729 1.5511827 1.5943563 1.6596012 1.6747625 1.6816438 1.7112259 1.7517324 1.7541912 1.7938865 1.8424561 1.8580440 1.8748700 1.9350325 1.9504655 1.9829900 1.9890471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 178.393844127655 Maximum CPU time: 177.540000000000