FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00333 0.00000 -0.01625 M= -1 0.00000 -0.01242 0.00000 -0.01531 0.00000 M= 0 0.00333 0.00000 0.09649 0.00000 0.00333 M= 1 0.00000 -0.01531 0.00000 -0.01242 0.00000 M= 2 -0.01625 0.00000 0.00333 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01060 0.00000 -0.04436 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01060 0.00000 0.00000 0.00000 -0.01060 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04436 0.00000 0.01060 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274016E-01 3 3 3 1 0.523003E+00 0.645268E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145957E+00 -0.123297E+00 -0.671931E+00 -0.528780E+00 0.109298E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516343E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196518E-01 -0.297066E-01 0.111169E-01 -0.124068E-01 0 2 0 1 -0.374582E-01 0.522461E-01 0.498578E-01 -0.420769E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04442 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07119 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141104E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331933E-01 -0.641784E-01 0.215757E-01 -0.168578E-01 0 2 0 2 -0.902663E-01 0.173732E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.0 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3495.826 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14537 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141278 -6.5140905 -6.5140905 -6.5119891 -6.5119891 -6.5116729 -6.5116729 -6.5045715 -6.5045715 -6.5045238 -6.5045238 -5.7619076 -5.7619076 -3.3039407 -3.3039407 -3.2772056 -3.2772056 -3.2565017 -3.2565017 -1.5148717 -1.5148717 -1.5091804 -1.5091804 -1.5085640 -1.5085640 -1.5056324 -1.5056324 -1.5030738 -1.5030738 -1.5025517 -1.5025517 -1.5021974 -1.5021974 -1.5017391 -1.5017391 -1.4990314 -1.4990314 -1.4969853 -1.4969853 -0.2410898 -0.2410898 -0.0317385 -0.0317385 0.2314839 0.2314839 0.3776471 0.3776471 0.4562139 0.4562139 0.4827980 0.4827980 0.5127334 0.5127334 0.5311377 0.5311377 0.5567782 0.5567782 0.6922510 0.6922510 0.7839789 0.7839789 0.8069869 0.8069869 0.8933734 0.8933734 1.1287324 1.1287324 1.2208370 1.2208370 1.3175645 1.3175645 1.3466941 1.3466941 1.3732955 1.3732955 1.5055403 1.5055403 1.5363525 1.5363525 1.5761222 1.5761222 1.6483925 1.6483925 1.7077928 1.7077928 1.7550212 1.7550212 1.7922469 1.7922469 1.8104148 1.8104148 1.9215148 1.9215148 1.9662506 1.9662506 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.14482 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141276 -6.5141276 -6.5140902 -6.5140902 -6.5119891 -6.5119891 -6.5116729 -6.5116729 -6.5045715 -6.5045715 -6.5045238 -6.5045238 -5.7619077 -5.7619077 -3.3039391 -3.3039391 -3.2772057 -3.2772057 -3.2565019 -3.2565019 -1.5148802 -1.5148802 -1.5091760 -1.5091760 -1.5085762 -1.5085762 -1.5056284 -1.5056284 -1.5030743 -1.5030743 -1.5025512 -1.5025512 -1.5021942 -1.5021942 -1.5017388 -1.5017388 -1.4990320 -1.4990320 -1.4969857 -1.4969857 -0.2412565 -0.2412565 -0.0318666 -0.0318666 0.2313288 0.2313288 0.3775367 0.3775367 0.4562834 0.4562834 0.4829757 0.4829757 0.5127114 0.5127114 0.5312767 0.5312767 0.5567495 0.5567495 0.6926953 0.6926953 0.7839300 0.7839300 0.8068954 0.8068954 0.8941718 0.8941718 1.1292258 1.1292258 1.2211494 1.2211494 1.3181287 1.3181287 1.3460755 1.3460755 1.3730701 1.3730701 1.5054050 1.5054050 1.5364487 1.5364487 1.5766365 1.5766365 1.6479533 1.6479533 1.7074219 1.7074219 1.7543478 1.7543478 1.7920108 1.7920108 1.8102956 1.8102956 1.9207316 1.9207316 1.9662856 1.9662856 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14427 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141274 -6.5141274 -6.5140900 -6.5140900 -6.5119891 -6.5119891 -6.5116730 -6.5116730 -6.5045716 -6.5045716 -6.5045238 -6.5045238 -5.7619078 -5.7619078 -3.3039374 -3.3039374 -3.2772059 -3.2772059 -3.2565020 -3.2565020 -1.5148887 -1.5148887 -1.5091717 -1.5091717 -1.5085883 -1.5085883 -1.5056244 -1.5056244 -1.5030747 -1.5030747 -1.5025506 -1.5025506 -1.5021910 -1.5021910 -1.5017385 -1.5017385 -1.4990326 -1.4990326 -1.4969861 -1.4969861 -0.2414226 -0.2414226 -0.0319943 -0.0319943 0.2311743 0.2311743 0.3774263 0.3774263 0.4563527 0.4563527 0.4831523 0.4831523 0.5126891 0.5126891 0.5314150 0.5314150 0.5567207 0.5567207 0.6931413 0.6931413 0.7838819 0.7838819 0.8068040 0.8068040 0.8949709 0.8949709 1.1297160 1.1297160 1.2214638 1.2214638 1.3186851 1.3186851 1.3454566 1.3454566 1.3728513 1.3728513 1.5052676 1.5052676 1.5365395 1.5365395 1.5771518 1.5771518 1.6475251 1.6475251 1.7070420 1.7070420 1.7536808 1.7536808 1.7917786 1.7917786 1.8101772 1.8101772 1.9199478 1.9199478 1.9663185 1.9663185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.14372 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141273 -6.5141273 -6.5140898 -6.5140898 -6.5119891 -6.5119891 -6.5116730 -6.5116730 -6.5045716 -6.5045716 -6.5045239 -6.5045239 -5.7619079 -5.7619079 -3.3039358 -3.3039358 -3.2772061 -3.2772061 -3.2565022 -3.2565022 -1.5148972 -1.5148972 -1.5091674 -1.5091674 -1.5086003 -1.5086003 -1.5056204 -1.5056204 -1.5030753 -1.5030753 -1.5025500 -1.5025500 -1.5021878 -1.5021878 -1.5017382 -1.5017382 -1.4990331 -1.4990331 -1.4969865 -1.4969865 -0.2415880 -0.2415880 -0.0321215 -0.0321215 0.2310202 0.2310202 0.3773162 0.3773162 0.4564219 0.4564219 0.4833277 0.4833277 0.5126664 0.5126664 0.5315527 0.5315527 0.5566917 0.5566917 0.6935887 0.6935887 0.7838345 0.7838345 0.8067129 0.8067129 0.8957706 0.8957706 1.1302030 1.1302030 1.2217802 1.2217802 1.3192326 1.3192326 1.3448387 1.3448387 1.3726388 1.3726388 1.5051281 1.5051281 1.5366248 1.5366248 1.5776680 1.5776680 1.6471080 1.6471080 1.7066532 1.7066532 1.7530206 1.7530206 1.7915499 1.7915499 1.8100595 1.8100595 1.9191634 1.9191634 1.9663493 1.9663493 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14317 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141271 -6.5141271 -6.5140895 -6.5140895 -6.5119892 -6.5119892 -6.5116730 -6.5116730 -6.5045716 -6.5045716 -6.5045239 -6.5045239 -5.7619080 -5.7619080 -3.3039341 -3.3039341 -3.2772062 -3.2772062 -3.2565023 -3.2565023 -1.5149056 -1.5149056 -1.5091630 -1.5091630 -1.5086124 -1.5086124 -1.5056165 -1.5056165 -1.5030759 -1.5030759 -1.5025494 -1.5025494 -1.5021845 -1.5021845 -1.5017378 -1.5017378 -1.4990337 -1.4990337 -1.4969869 -1.4969869 -0.2417529 -0.2417529 -0.0322483 -0.0322483 0.2308667 0.2308667 0.3772062 0.3772062 0.4564908 0.4564908 0.4835020 0.4835020 0.5126432 0.5126432 0.5316898 0.5316898 0.5566627 0.5566627 0.6940375 0.6940375 0.7837879 0.7837879 0.8066220 0.8066220 0.8965710 0.8965710 1.1306867 1.1306867 1.2220986 1.2220986 1.3197695 1.3197695 1.3442238 1.3442238 1.3724326 1.3724326 1.5049864 1.5049864 1.5367044 1.5367044 1.5781853 1.5781853 1.6467023 1.6467023 1.7062552 1.7062552 1.7523675 1.7523675 1.7913247 1.7913247 1.8099426 1.8099426 1.9183787 1.9183787 1.9663781 1.9663781 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14262 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141269 -6.5141269 -6.5140893 -6.5140893 -6.5119892 -6.5119892 -6.5116730 -6.5116730 -6.5045717 -6.5045717 -6.5045239 -6.5045239 -5.7619081 -5.7619081 -3.3039325 -3.3039325 -3.2772064 -3.2772064 -3.2565024 -3.2565024 -1.5149141 -1.5149141 -1.5091587 -1.5091587 -1.5086244 -1.5086244 -1.5056125 -1.5056125 -1.5030765 -1.5030765 -1.5025487 -1.5025487 -1.5021813 -1.5021813 -1.5017375 -1.5017375 -1.4990343 -1.4990343 -1.4969872 -1.4969872 -0.2419171 -0.2419171 -0.0323747 -0.0323747 0.2307137 0.2307137 0.3770964 0.3770964 0.4565596 0.4565596 0.4836751 0.4836751 0.5126197 0.5126197 0.5318262 0.5318262 0.5566335 0.5566335 0.6944878 0.6944878 0.7837421 0.7837421 0.8065313 0.8065313 0.8973719 0.8973719 1.1311672 1.1311672 1.2224191 1.2224191 1.3202941 1.3202941 1.3436138 1.3436138 1.3722324 1.3722324 1.5048425 1.5048425 1.5367781 1.5367781 1.5787035 1.5787035 1.6463079 1.6463079 1.7058479 1.7058479 1.7517217 1.7517217 1.7911030 1.7911030 1.8098265 1.8098265 1.9175936 1.9175936 1.9664048 1.9664048 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.14207 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141267 -6.5141267 -6.5140891 -6.5140891 -6.5119892 -6.5119892 -6.5116730 -6.5116730 -6.5045717 -6.5045717 -6.5045239 -6.5045239 -5.7619082 -5.7619082 -3.3039308 -3.3039308 -3.2772065 -3.2772065 -3.2565026 -3.2565026 -1.5149225 -1.5149225 -1.5091544 -1.5091544 -1.5086363 -1.5086363 -1.5056085 -1.5056085 -1.5030772 -1.5030772 -1.5025479 -1.5025479 -1.5021781 -1.5021781 -1.5017371 -1.5017371 -1.4990348 -1.4990348 -1.4969876 -1.4969876 -0.2420807 -0.2420807 -0.0325006 -0.0325006 0.2305613 0.2305613 0.3769869 0.3769869 0.4566281 0.4566281 0.4838471 0.4838471 0.5125958 0.5125958 0.5319619 0.5319619 0.5566042 0.5566042 0.6949395 0.6949395 0.7836971 0.7836971 0.8064408 0.8064408 0.8981733 0.8981733 1.1316443 1.1316443 1.2227417 1.2227417 1.3208044 1.3208044 1.3430111 1.3430111 1.3720382 1.3720382 1.5046962 1.5046962 1.5368457 1.5368457 1.5792227 1.5792227 1.6459250 1.6459250 1.7054313 1.7054313 1.7510836 1.7510836 1.7908845 1.7908845 1.8097110 1.8097110 1.9168084 1.9168084 1.9664294 1.9664294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14152 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141266 -6.5141266 -6.5140888 -6.5140888 -6.5119892 -6.5119892 -6.5116731 -6.5116731 -6.5045718 -6.5045718 -6.5045239 -6.5045239 -5.7619083 -5.7619083 -3.3039292 -3.3039292 -3.2772067 -3.2772067 -3.2565027 -3.2565027 -1.5149309 -1.5149309 -1.5091502 -1.5091502 -1.5086482 -1.5086482 -1.5056046 -1.5056046 -1.5030779 -1.5030779 -1.5025472 -1.5025472 -1.5021749 -1.5021749 -1.5017368 -1.5017368 -1.4990354 -1.4990354 -1.4969880 -1.4969880 -0.2422437 -0.2422437 -0.0326261 -0.0326261 0.2304093 0.2304093 0.3768775 0.3768775 0.4566965 0.4566965 0.4840180 0.4840180 0.5125716 0.5125716 0.5320970 0.5320970 0.5565747 0.5565747 0.6953926 0.6953926 0.7836530 0.7836530 0.8063505 0.8063505 0.8989753 0.8989753 1.1321181 1.1321181 1.2230664 1.2230664 1.3212978 1.3212978 1.3424184 1.3424184 1.3718496 1.3718496 1.5045476 1.5045476 1.5369072 1.5369072 1.5797430 1.5797430 1.6455536 1.6455536 1.7050051 1.7050051 1.7504533 1.7504533 1.7906692 1.7906692 1.8095964 1.8095964 1.9160232 1.9160232 1.9664519 1.9664519 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14097 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141264 -6.5141264 -6.5140886 -6.5140886 -6.5119892 -6.5119892 -6.5116731 -6.5116731 -6.5045718 -6.5045718 -6.5045240 -6.5045240 -5.7619084 -5.7619084 -3.3039276 -3.3039276 -3.2772068 -3.2772068 -3.2565028 -3.2565028 -1.5149393 -1.5149393 -1.5091459 -1.5091459 -1.5086601 -1.5086601 -1.5056006 -1.5056006 -1.5030787 -1.5030787 -1.5025464 -1.5025464 -1.5021717 -1.5021717 -1.5017364 -1.5017364 -1.4990360 -1.4990360 -1.4969884 -1.4969884 -0.2424061 -0.2424061 -0.0327512 -0.0327512 0.2302579 0.2302579 0.3767683 0.3767683 0.4567647 0.4567647 0.4841878 0.4841878 0.5125469 0.5125469 0.5322313 0.5322313 0.5565452 0.5565452 0.6958470 0.6958470 0.7836097 0.7836097 0.8062604 0.8062604 0.8997779 0.8997779 1.1325885 1.1325885 1.2233933 1.2233933 1.3217715 1.3217715 1.3418390 1.3418390 1.3716667 1.3716667 1.5043965 1.5043965 1.5369623 1.5369623 1.5802642 1.5802642 1.6451939 1.6451939 1.7045694 1.7045694 1.7498310 1.7498310 1.7904571 1.7904571 1.8094824 1.8094824 1.9152381 1.9152381 1.9664724 1.9664724 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) : 0.1 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 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.14042 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141262 -6.5141262 -6.5140884 -6.5140884 -6.5119892 -6.5119892 -6.5116731 -6.5116731 -6.5045718 -6.5045718 -6.5045240 -6.5045240 -5.7619085 -5.7619085 -3.3039259 -3.3039259 -3.2772070 -3.2772070 -3.2565030 -3.2565030 -1.5149476 -1.5149476 -1.5091416 -1.5091416 -1.5086719 -1.5086719 -1.5055967 -1.5055967 -1.5030795 -1.5030795 -1.5025456 -1.5025456 -1.5021685 -1.5021685 -1.5017360 -1.5017360 -1.4990365 -1.4990365 -1.4969888 -1.4969888 -0.2425678 -0.2425678 -0.0328758 -0.0328758 0.2301071 0.2301071 0.3766593 0.3766593 0.4568328 0.4568328 0.4843565 0.4843565 0.5125219 0.5125219 0.5323650 0.5323650 0.5565156 0.5565156 0.6963027 0.6963027 0.7835674 0.7835674 0.8061706 0.8061706 0.9005809 0.9005809 1.1330555 1.1330555 1.2237224 1.2237224 1.3222219 1.3222219 1.3412765 1.3412765 1.3714892 1.3714892 1.5042430 1.5042430 1.5370109 1.5370109 1.5807864 1.5807864 1.6448459 1.6448459 1.7041241 1.7041241 1.7492170 1.7492170 1.7902479 1.7902479 1.8093691 1.8093691 1.9144532 1.9144532 1.9664908 1.9664908 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4588.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.13987 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141260 -6.5141260 -6.5140881 -6.5140881 -6.5119892 -6.5119892 -6.5116731 -6.5116731 -6.5045719 -6.5045719 -6.5045240 -6.5045240 -5.7619086 -5.7619086 -3.3039243 -3.3039243 -3.2772071 -3.2772071 -3.2565031 -3.2565031 -1.5149559 -1.5149559 -1.5091374 -1.5091374 -1.5086837 -1.5086837 -1.5055928 -1.5055928 -1.5030804 -1.5030804 -1.5025447 -1.5025447 -1.5021653 -1.5021653 -1.5017355 -1.5017355 -1.4990371 -1.4990371 -1.4969892 -1.4969892 -0.2427290 -0.2427290 -0.0329999 -0.0329999 0.2299567 0.2299567 0.3765505 0.3765505 0.4569006 0.4569006 0.4845241 0.4845241 0.5124966 0.5124966 0.5324979 0.5324979 0.5564858 0.5564858 0.6967597 0.6967597 0.7835260 0.7835260 0.8060810 0.8060810 0.9013844 0.9013844 1.1335190 1.1335190 1.2240536 1.2240536 1.3226448 1.3226448 1.3407354 1.3407354 1.3713169 1.3713169 1.5040869 1.5040869 1.5370529 1.5370529 1.5813097 1.5813097 1.6445097 1.6445097 1.7036690 1.7036690 1.7486115 1.7486115 1.7900417 1.7900417 1.8092564 1.8092564 1.9136686 1.9136686 1.9665071 1.9665071 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13932 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141259 -6.5141259 -6.5140879 -6.5140879 -6.5119892 -6.5119892 -6.5116731 -6.5116731 -6.5045719 -6.5045719 -6.5045240 -6.5045240 -5.7619087 -5.7619087 -3.3039227 -3.3039227 -3.2772073 -3.2772073 -3.2565032 -3.2565032 -1.5149642 -1.5149642 -1.5091332 -1.5091332 -1.5086955 -1.5086955 -1.5055889 -1.5055889 -1.5030813 -1.5030813 -1.5025438 -1.5025438 -1.5021621 -1.5021621 -1.5017351 -1.5017351 -1.4990376 -1.4990376 -1.4969895 -1.4969895 -0.2428895 -0.2428895 -0.0331237 -0.0331237 0.2298069 0.2298069 0.3764419 0.3764419 0.4569683 0.4569683 0.4846907 0.4846907 0.5124709 0.5124709 0.5326301 0.5326301 0.5564559 0.5564559 0.6972178 0.6972178 0.7834855 0.7834855 0.8059916 0.8059916 0.9021883 0.9021883 1.1339790 1.1339790 1.2243871 1.2243871 1.3230354 1.3230354 1.3402207 1.3402207 1.3711498 1.3711498 1.5039282 1.5039282 1.5370881 1.5370881 1.5818340 1.5818340 1.6441853 1.6441853 1.7032043 1.7032043 1.7480146 1.7480146 1.7898384 1.7898384 1.8091445 1.8091445 1.9128844 1.9128844 1.9665214 1.9665214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13877 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141257 -6.5140877 -6.5140877 -6.5119892 -6.5119892 -6.5116732 -6.5116732 -6.5045719 -6.5045719 -6.5045240 -6.5045240 -5.7619087 -5.7619087 -3.3039211 -3.3039211 -3.2772074 -3.2772074 -3.2565034 -3.2565034 -1.5149725 -1.5149725 -1.5091289 -1.5091289 -1.5087072 -1.5087072 -1.5055849 -1.5055849 -1.5030822 -1.5030822 -1.5025429 -1.5025429 -1.5021589 -1.5021589 -1.5017346 -1.5017346 -1.4990382 -1.4990382 -1.4969899 -1.4969899 -0.2430494 -0.2430494 -0.0332470 -0.0332470 0.2296577 0.2296577 0.3763335 0.3763335 0.4570358 0.4570358 0.4848561 0.4848561 0.5124449 0.5124449 0.5327616 0.5327616 0.5564259 0.5564259 0.6976772 0.6976772 0.7834460 0.7834460 0.8059025 0.8059025 0.9029927 0.9029927 1.1344354 1.1344354 1.2247228 1.2247228 1.3233882 1.3233882 1.3397384 1.3397384 1.3709877 1.3709877 1.5037668 1.5037668 1.5371165 1.5371165 1.5823593 1.5823593 1.6438727 1.6438727 1.7027297 1.7027297 1.7474265 1.7474265 1.7896378 1.7896378 1.8090331 1.8090331 1.9121008 1.9121008 1.9665335 1.9665335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13822 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141255 -6.5141255 -6.5140875 -6.5140875 -6.5119892 -6.5119892 -6.5116732 -6.5116732 -6.5045720 -6.5045720 -6.5045240 -6.5045240 -5.7619088 -5.7619088 -3.3039195 -3.3039195 -3.2772076 -3.2772076 -3.2565035 -3.2565035 -1.5149808 -1.5149808 -1.5091247 -1.5091247 -1.5087189 -1.5087189 -1.5055810 -1.5055810 -1.5030832 -1.5030832 -1.5025419 -1.5025419 -1.5021557 -1.5021557 -1.5017342 -1.5017342 -1.4990387 -1.4990387 -1.4969903 -1.4969903 -0.2432087 -0.2432087 -0.0333698 -0.0333698 0.2295090 0.2295090 0.3762254 0.3762254 0.4571031 0.4571031 0.4850205 0.4850205 0.5124186 0.5124186 0.5328924 0.5328924 0.5563959 0.5563959 0.6981378 0.6981378 0.7834075 0.7834075 0.8058136 0.8058136 0.9037975 0.9037975 1.1348883 1.1348883 1.2250607 1.2250607 1.3236966 1.3236966 1.3392948 1.3392948 1.3708305 1.3708305 1.5036027 1.5036027 1.5371380 1.5371380 1.5828857 1.5828857 1.6435720 1.6435720 1.7022454 1.7022454 1.7468472 1.7468472 1.7894398 1.7894398 1.8089224 1.8089224 1.9113179 1.9113179 1.9665436 1.9665436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13767 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141253 -6.5141253 -6.5140872 -6.5140872 -6.5119892 -6.5119892 -6.5116732 -6.5116732 -6.5045720 -6.5045720 -6.5045241 -6.5045241 -5.7619089 -5.7619089 -3.3039179 -3.3039179 -3.2772077 -3.2772077 -3.2565036 -3.2565036 -1.5149890 -1.5149890 -1.5091205 -1.5091205 -1.5087305 -1.5087305 -1.5055771 -1.5055771 -1.5030843 -1.5030843 -1.5025410 -1.5025410 -1.5021525 -1.5021525 -1.5017337 -1.5017337 -1.4990393 -1.4990393 -1.4969907 -1.4969907 -0.2433673 -0.2433673 -0.0334922 -0.0334922 0.2293608 0.2293608 0.3761174 0.3761174 0.4571702 0.4571702 0.4851838 0.4851838 0.5123919 0.5123919 0.5330224 0.5330224 0.5563657 0.5563657 0.6985995 0.6985995 0.7833700 0.7833700 0.8057249 0.8057249 0.9046027 0.9046027 1.1353376 1.1353376 1.2254010 1.2254010 1.3239538 1.3239538 1.3388973 1.3388973 1.3706782 1.3706782 1.5034358 1.5034358 1.5371524 1.5371524 1.5834132 1.5834132 1.6432831 1.6432831 1.7017513 1.7017513 1.7462770 1.7462770 1.7892445 1.7892445 1.8088123 1.8088123 1.9105358 1.9105358 1.9665516 1.9665516 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13711 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141252 -6.5141252 -6.5140870 -6.5140870 -6.5119892 -6.5119892 -6.5116732 -6.5116732 -6.5045720 -6.5045720 -6.5045241 -6.5045241 -5.7619090 -5.7619090 -3.3039163 -3.3039163 -3.2772079 -3.2772079 -3.2565037 -3.2565037 -1.5149973 -1.5149973 -1.5091164 -1.5091164 -1.5087421 -1.5087421 -1.5055732 -1.5055732 -1.5030853 -1.5030853 -1.5025400 -1.5025400 -1.5021493 -1.5021493 -1.5017332 -1.5017332 -1.4990398 -1.4990398 -1.4969910 -1.4969910 -0.2435254 -0.2435254 -0.0336142 -0.0336142 0.2292131 0.2292131 0.3760097 0.3760097 0.4572372 0.4572372 0.4853461 0.4853461 0.5123650 0.5123650 0.5331516 0.5331516 0.5563354 0.5563354 0.6990622 0.6990622 0.7833335 0.7833335 0.8056365 0.8056365 0.9054083 0.9054083 1.1357833 1.1357833 1.2257435 1.2257435 1.3241525 1.3241525 1.3385534 1.3385534 1.3705305 1.3705305 1.5032660 1.5032660 1.5371598 1.5371598 1.5839418 1.5839418 1.6430061 1.6430061 1.7012475 1.7012475 1.7457159 1.7457159 1.7890518 1.7890518 1.8087029 1.8087029 1.9097545 1.9097545 1.9665575 1.9665575 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13656 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141250 -6.5141250 -6.5140868 -6.5140868 -6.5119892 -6.5119892 -6.5116732 -6.5116732 -6.5045721 -6.5045721 -6.5045241 -6.5045241 -5.7619091 -5.7619091 -3.3039147 -3.3039147 -3.2772080 -3.2772080 -3.2565039 -3.2565039 -1.5150055 -1.5150055 -1.5091122 -1.5091122 -1.5087537 -1.5087537 -1.5055693 -1.5055693 -1.5030865 -1.5030865 -1.5025389 -1.5025389 -1.5021462 -1.5021462 -1.5017327 -1.5017327 -1.4990404 -1.4990404 -1.4969914 -1.4969914 -0.2436828 -0.2436828 -0.0337357 -0.0337357 0.2290660 0.2290660 0.3759023 0.3759023 0.4573040 0.4573040 0.4855073 0.4855073 0.5123377 0.5123377 0.5332801 0.5332801 0.5563050 0.5563050 0.6995260 0.6995260 0.7832981 0.7832981 0.8055483 0.8055483 0.9062142 0.9062142 1.1362254 1.1362254 1.2260882 1.2260882 1.3242855 1.3242855 1.3382702 1.3382702 1.3703874 1.3703874 1.5030933 1.5030933 1.5371600 1.5371600 1.5844715 1.5844715 1.6427409 1.6427409 1.7007340 1.7007340 1.7451640 1.7451640 1.7888615 1.7888615 1.8085939 1.8085939 1.9089743 1.9089743 1.9665613 1.9665613 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13601 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141248 -6.5141248 -6.5140865 -6.5140865 -6.5119893 -6.5119893 -6.5116733 -6.5116733 -6.5045721 -6.5045721 -6.5045241 -6.5045241 -5.7619092 -5.7619092 -3.3039131 -3.3039131 -3.2772082 -3.2772082 -3.2565040 -3.2565040 -1.5150136 -1.5150136 -1.5091081 -1.5091081 -1.5087652 -1.5087652 -1.5055655 -1.5055655 -1.5030876 -1.5030876 -1.5025378 -1.5025378 -1.5021430 -1.5021430 -1.5017321 -1.5017321 -1.4990409 -1.4990409 -1.4969918 -1.4969918 -0.2438396 -0.2438396 -0.0338567 -0.0338567 0.2289194 0.2289194 0.3757950 0.3757950 0.4573706 0.4573706 0.4856675 0.4856675 0.5123102 0.5123102 0.5334078 0.5334078 0.5562745 0.5562745 0.6999908 0.6999908 0.7832638 0.7832638 0.8054604 0.8054604 0.9070205 0.9070205 1.1366638 1.1366638 1.2264353 1.2264353 1.3243465 1.3243465 1.3380544 1.3380544 1.3702488 1.3702488 1.5029176 1.5029176 1.5371530 1.5371530 1.5850022 1.5850022 1.6424876 1.6424876 1.7002109 1.7002109 1.7446214 1.7446214 1.7886737 1.7886737 1.8084856 1.8084856 1.9081951 1.9081951 1.9665631 1.9665631 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13546 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141247 -6.5141247 -6.5140863 -6.5140863 -6.5119893 -6.5119893 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045241 -6.5045241 -5.7619093 -5.7619093 -3.3039115 -3.3039115 -3.2772083 -3.2772083 -3.2565041 -3.2565041 -1.5150218 -1.5150218 -1.5091039 -1.5091039 -1.5087767 -1.5087767 -1.5055616 -1.5055616 -1.5030888 -1.5030888 -1.5025367 -1.5025367 -1.5021398 -1.5021398 -1.5017316 -1.5017316 -1.4990414 -1.4990414 -1.4969921 -1.4969921 -0.2439958 -0.2439958 -0.0339774 -0.0339774 0.2287734 0.2287734 0.3756880 0.3756880 0.4574370 0.4574370 0.4858267 0.4858267 0.5122823 0.5122823 0.5335347 0.5335347 0.5562439 0.5562439 0.7004566 0.7004566 0.7832306 0.7832306 0.8053727 0.8053727 0.9078271 0.9078271 1.1370984 1.1370984 1.2267846 1.2267846 1.3243307 1.3243307 1.3379108 1.3379108 1.3701147 1.3701147 1.5027389 1.5027389 1.5371387 1.5371387 1.5855341 1.5855341 1.6422460 1.6422460 1.6996783 1.6996783 1.7440880 1.7440880 1.7884882 1.7884882 1.8083778 1.8083778 1.9074172 1.9074172 1.9665627 1.9665627 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13491 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141245 -6.5141245 -6.5140861 -6.5140861 -6.5119893 -6.5119893 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045241 -6.5045241 -5.7619094 -5.7619094 -3.3039099 -3.3039099 -3.2772085 -3.2772085 -3.2565043 -3.2565043 -1.5150299 -1.5150299 -1.5090998 -1.5090998 -1.5087881 -1.5087881 -1.5055577 -1.5055577 -1.5030901 -1.5030901 -1.5025356 -1.5025356 -1.5021367 -1.5021367 -1.5017310 -1.5017310 -1.4990420 -1.4990420 -1.4969925 -1.4969925 -0.2441514 -0.2441514 -0.0340975 -0.0340975 0.2286279 0.2286279 0.3755813 0.3755813 0.4575033 0.4575033 0.4859848 0.4859848 0.5122542 0.5122542 0.5336608 0.5336608 0.5562132 0.5562132 0.7009233 0.7009233 0.7831986 0.7831986 0.8052853 0.8052853 0.9086340 0.9086340 1.1375294 1.1375294 1.2271362 1.2271362 1.3242356 1.3242356 1.3378421 1.3378421 1.3699850 1.3699850 1.5025570 1.5025570 1.5371172 1.5371172 1.5860672 1.5860672 1.6420161 1.6420161 1.6991363 1.6991363 1.7435639 1.7435639 1.7883051 1.7883051 1.8082705 1.8082705 1.9066406 1.9066406 1.9665602 1.9665602 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13436 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141243 -6.5141243 -6.5140859 -6.5140859 -6.5119893 -6.5119893 -6.5116733 -6.5116733 -6.5045722 -6.5045722 -6.5045242 -6.5045242 -5.7619095 -5.7619095 -3.3039083 -3.3039083 -3.2772086 -3.2772086 -3.2565044 -3.2565044 -1.5150380 -1.5150380 -1.5090957 -1.5090957 -1.5087995 -1.5087995 -1.5055538 -1.5055538 -1.5030913 -1.5030913 -1.5025345 -1.5025345 -1.5021336 -1.5021336 -1.5017304 -1.5017304 -1.4990425 -1.4990425 -1.4969928 -1.4969928 -0.2443063 -0.2443063 -0.0342173 -0.0342173 0.2284830 0.2284830 0.3754748 0.3754748 0.4575693 0.4575693 0.4861420 0.4861420 0.5122258 0.5122258 0.5337861 0.5337861 0.5561825 0.5561825 0.7013909 0.7013909 0.7831677 0.7831677 0.8051982 0.8051982 0.9094412 0.9094412 1.1379565 1.1379565 1.2274901 1.2274901 1.3240614 1.3240614 1.3378484 1.3378484 1.3698596 1.3698596 1.5023719 1.5023719 1.5370885 1.5370885 1.5866013 1.5866013 1.6417978 1.6417978 1.6985850 1.6985850 1.7430491 1.7430491 1.7881241 1.7881241 1.8081638 1.8081638 1.9058654 1.9058654 1.9665556 1.9665556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13381 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141241 -6.5141241 -6.5140856 -6.5140856 -6.5119893 -6.5119893 -6.5116733 -6.5116733 -6.5045723 -6.5045723 -6.5045242 -6.5045242 -5.7619095 -5.7619095 -3.3039068 -3.3039068 -3.2772088 -3.2772088 -3.2565045 -3.2565045 -1.5150461 -1.5150461 -1.5090917 -1.5090917 -1.5088108 -1.5088108 -1.5055500 -1.5055500 -1.5030926 -1.5030926 -1.5025333 -1.5025333 -1.5021304 -1.5021304 -1.5017298 -1.5017298 -1.4990430 -1.4990430 -1.4969932 -1.4969932 -0.2444606 -0.2444606 -0.0343365 -0.0343365 0.2283386 0.2283386 0.3753685 0.3753685 0.4576353 0.4576353 0.4862981 0.4862981 0.5121971 0.5121971 0.5339106 0.5339106 0.5561516 0.5561516 0.7018593 0.7018593 0.7831380 0.7831380 0.8051113 0.8051113 0.9102486 0.9102486 1.1383799 1.1383799 1.2278463 1.2278463 1.3238106 1.3238106 1.3379272 1.3379272 1.3697385 1.3697385 1.5021836 1.5021836 1.5370525 1.5370525 1.5871367 1.5871367 1.6415911 1.6415911 1.6980246 1.6980246 1.7425435 1.7425435 1.7879454 1.7879454 1.8080575 1.8080575 1.9050918 1.9050918 1.9665489 1.9665489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13326 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141240 -6.5140854 -6.5140854 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045723 -6.5045723 -6.5045242 -6.5045242 -5.7619096 -5.7619096 -3.3039052 -3.3039052 -3.2772089 -3.2772089 -3.2565046 -3.2565046 -1.5150542 -1.5150542 -1.5090876 -1.5090876 -1.5088221 -1.5088221 -1.5055461 -1.5055461 -1.5030940 -1.5030940 -1.5025321 -1.5025321 -1.5021273 -1.5021273 -1.5017292 -1.5017292 -1.4990435 -1.4990435 -1.4969935 -1.4969935 -0.2446143 -0.2446143 -0.0344554 -0.0344554 0.2281947 0.2281947 0.3752625 0.3752625 0.4577010 0.4577010 0.4864532 0.4864532 0.5121682 0.5121682 0.5340343 0.5340343 0.5561206 0.5561206 0.7023285 0.7023285 0.7831095 0.7831095 0.8050247 0.8050247 0.9110563 0.9110563 1.1387995 1.1387995 1.2282047 1.2282047 1.3234882 1.3234882 1.3380737 1.3380737 1.3696216 1.3696216 1.5019919 1.5019919 1.5370093 1.5370093 1.5876731 1.5876731 1.6413959 1.6413959 1.6974553 1.6974553 1.7420472 1.7420472 1.7877688 1.7877688 1.8079518 1.8079518 1.9043198 1.9043198 1.9665401 1.9665401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13271 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141238 -6.5141238 -6.5140852 -6.5140852 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045723 -6.5045723 -6.5045242 -6.5045242 -5.7619097 -5.7619097 -3.3039036 -3.3039036 -3.2772091 -3.2772091 -3.2565048 -3.2565048 -1.5150622 -1.5150622 -1.5090836 -1.5090836 -1.5088333 -1.5088333 -1.5055423 -1.5055423 -1.5030953 -1.5030953 -1.5025308 -1.5025308 -1.5021242 -1.5021242 -1.5017285 -1.5017285 -1.4990441 -1.4990441 -1.4969939 -1.4969939 -0.2447674 -0.2447674 -0.0345737 -0.0345737 0.2280514 0.2280514 0.3751568 0.3751568 0.4577666 0.4577666 0.4866074 0.4866074 0.5121390 0.5121390 0.5341572 0.5341572 0.5560896 0.5560896 0.7027985 0.7027985 0.7830823 0.7830823 0.8049383 0.8049383 0.9118643 0.9118643 1.1392153 1.1392153 1.2285653 1.2285653 1.3231004 1.3231004 1.3382816 1.3382816 1.3695090 1.3695090 1.5017968 1.5017968 1.5369590 1.5369590 1.5882107 1.5882107 1.6412119 1.6412119 1.6968771 1.6968771 1.7415600 1.7415600 1.7875943 1.7875943 1.8078465 1.8078465 1.9035496 1.9035496 1.9665291 1.9665291 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13216 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141236 -6.5141236 -6.5140850 -6.5140850 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045724 -6.5045724 -6.5045242 -6.5045242 -5.7619098 -5.7619098 -3.3039021 -3.3039021 -3.2772092 -3.2772092 -3.2565049 -3.2565049 -1.5150702 -1.5150702 -1.5090796 -1.5090796 -1.5088445 -1.5088445 -1.5055385 -1.5055385 -1.5030968 -1.5030968 -1.5025296 -1.5025296 -1.5021211 -1.5021211 -1.5017279 -1.5017279 -1.4990446 -1.4990446 -1.4969942 -1.4969942 -0.2449198 -0.2449198 -0.0346917 -0.0346917 0.2279086 0.2279086 0.3750513 0.3750513 0.4578319 0.4578319 0.4867605 0.4867605 0.5121095 0.5121095 0.5342793 0.5342793 0.5560584 0.5560584 0.7032693 0.7032693 0.7830563 0.7830563 0.8048522 0.8048522 0.9126724 0.9126724 1.1396272 1.1396272 1.2289281 1.2289281 1.3226543 1.3226543 1.3385441 1.3385441 1.3694006 1.3694006 1.5015982 1.5015982 1.5369015 1.5369015 1.5887495 1.5887495 1.6410392 1.6410392 1.6962904 1.6962904 1.7410820 1.7410820 1.7874219 1.7874219 1.8077416 1.8077416 1.9027812 1.9027812 1.9665159 1.9665159 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13161 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141235 -6.5140848 -6.5140848 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045724 -6.5045724 -6.5045242 -6.5045242 -5.7619099 -5.7619099 -3.3039005 -3.3039005 -3.2772094 -3.2772094 -3.2565050 -3.2565050 -1.5150782 -1.5150782 -1.5090756 -1.5090756 -1.5088556 -1.5088556 -1.5055347 -1.5055347 -1.5030982 -1.5030982 -1.5025283 -1.5025283 -1.5021180 -1.5021180 -1.5017272 -1.5017272 -1.4990451 -1.4990451 -1.4969946 -1.4969946 -0.2450717 -0.2450717 -0.0348091 -0.0348091 0.2277664 0.2277664 0.3749460 0.3749460 0.4578972 0.4578972 0.4869127 0.4869127 0.5120798 0.5120798 0.5344005 0.5344005 0.5560272 0.5560272 0.7037406 0.7037406 0.7830316 0.7830316 0.8047664 0.8047664 0.9134807 0.9134807 1.1400353 1.1400353 1.2292931 1.2292931 1.3221572 1.3221572 1.3388541 1.3388541 1.3692964 1.3692964 1.5013960 1.5013960 1.5368369 1.5368369 1.5892894 1.5892894 1.6408774 1.6408774 1.6956954 1.6956954 1.7406129 1.7406129 1.7872515 1.7872515 1.8076372 1.8076372 1.9020147 1.9020147 1.9665006 1.9665006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13106 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141233 -6.5141233 -6.5140845 -6.5140845 -6.5119893 -6.5119893 -6.5116734 -6.5116734 -6.5045724 -6.5045724 -6.5045242 -6.5045242 -5.7619100 -5.7619100 -3.3038990 -3.3038990 -3.2772095 -3.2772095 -3.2565051 -3.2565051 -1.5150862 -1.5150862 -1.5090717 -1.5090717 -1.5088667 -1.5088667 -1.5055308 -1.5055308 -1.5030997 -1.5030997 -1.5025270 -1.5025270 -1.5021149 -1.5021149 -1.5017265 -1.5017265 -1.4990456 -1.4990456 -1.4969949 -1.4969949 -0.2452229 -0.2452229 -0.0349262 -0.0349262 0.2276247 0.2276247 0.3748411 0.3748411 0.4579622 0.4579622 0.4870640 0.4870640 0.5120499 0.5120499 0.5345209 0.5345209 0.5559959 0.5559959 0.7042126 0.7042126 0.7830083 0.7830083 0.8046809 0.8046809 0.9142892 0.9142892 1.1404394 1.1404394 1.2296603 1.2296603 1.3216158 1.3216158 1.3392047 1.3392047 1.3691965 1.3691965 1.5011902 1.5011902 1.5367654 1.5367654 1.5898305 1.5898305 1.6407266 1.6407266 1.6950923 1.6950923 1.7401527 1.7401527 1.7870830 1.7870830 1.8075332 1.8075332 1.9012504 1.9012504 1.9664832 1.9664832 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.13051 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141231 -6.5141231 -6.5140843 -6.5140843 -6.5119893 -6.5119893 -6.5116735 -6.5116735 -6.5045725 -6.5045725 -6.5045243 -6.5045243 -5.7619101 -5.7619101 -3.3038974 -3.3038974 -3.2772097 -3.2772097 -3.2565053 -3.2565053 -1.5150941 -1.5150941 -1.5090678 -1.5090678 -1.5088777 -1.5088777 -1.5055270 -1.5055270 -1.5031012 -1.5031012 -1.5025257 -1.5025257 -1.5021118 -1.5021118 -1.5017258 -1.5017258 -1.4990461 -1.4990461 -1.4969953 -1.4969953 -0.2453735 -0.2453735 -0.0350428 -0.0350428 0.2274835 0.2274835 0.3747364 0.3747364 0.4580271 0.4580271 0.4872142 0.4872142 0.5120197 0.5120197 0.5346405 0.5346405 0.5559645 0.5559645 0.7046852 0.7046852 0.7829863 0.7829863 0.8045956 0.8045956 0.9150979 0.9150979 1.1408397 1.1408397 1.2300296 1.2300296 1.3210363 1.3210363 1.3395899 1.3395899 1.3691009 1.3691009 1.5009806 1.5009806 1.5366871 1.5366871 1.5903727 1.5903727 1.6405865 1.6405865 1.6944814 1.6944814 1.7397013 1.7397013 1.7869165 1.7869165 1.8074297 1.8074297 1.9004881 1.9004881 1.9664635 1.9664635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12996 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141230 -6.5141230 -6.5140841 -6.5140841 -6.5119893 -6.5119893 -6.5116735 -6.5116735 -6.5045725 -6.5045725 -6.5045243 -6.5045243 -5.7619102 -5.7619102 -3.3038959 -3.3038959 -3.2772098 -3.2772098 -3.2565054 -3.2565054 -1.5151020 -1.5151020 -1.5090639 -1.5090639 -1.5088886 -1.5088886 -1.5055232 -1.5055232 -1.5031027 -1.5031027 -1.5025244 -1.5025244 -1.5021088 -1.5021088 -1.5017251 -1.5017251 -1.4990466 -1.4990466 -1.4969956 -1.4969956 -0.2455235 -0.2455235 -0.0351589 -0.0351589 0.2273429 0.2273429 0.3746320 0.3746320 0.4580918 0.4580918 0.4873636 0.4873636 0.5119893 0.5119893 0.5347592 0.5347592 0.5559330 0.5559330 0.7051584 0.7051584 0.7829656 0.7829656 0.8045107 0.8045107 0.9159067 0.9159067 1.1412361 1.1412361 1.2304009 1.2304009 1.3204244 1.3204244 1.3400041 1.3400041 1.3690095 1.3690095 1.5007673 1.5007673 1.5366019 1.5366019 1.5909160 1.5909160 1.6404569 1.6404569 1.6938630 1.6938630 1.7392586 1.7392586 1.7867518 1.7867518 1.8073264 1.8073264 1.8997282 1.8997282 1.9664416 1.9664416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12941 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141228 -6.5140839 -6.5140839 -6.5119893 -6.5119893 -6.5116735 -6.5116735 -6.5045725 -6.5045725 -6.5045243 -6.5045243 -5.7619102 -5.7619102 -3.3038944 -3.3038944 -3.2772100 -3.2772100 -3.2565055 -3.2565055 -1.5151099 -1.5151099 -1.5090602 -1.5090602 -1.5088995 -1.5088995 -1.5055194 -1.5055194 -1.5031042 -1.5031042 -1.5025230 -1.5025230 -1.5021057 -1.5021057 -1.5017244 -1.5017244 -1.4990471 -1.4990471 -1.4969959 -1.4969959 -0.2456728 -0.2456728 -0.0352746 -0.0352746 0.2272029 0.2272029 0.3745278 0.3745278 0.4581563 0.4581563 0.4875120 0.4875120 0.5119587 0.5119587 0.5348771 0.5348771 0.5559015 0.5559015 0.7056320 0.7056320 0.7829464 0.7829464 0.8044260 0.8044260 0.9167156 0.9167156 1.1416285 1.1416285 1.2307743 1.2307743 1.3197847 1.3197847 1.3404427 1.3404427 1.3689225 1.3689225 1.5005501 1.5005501 1.5365101 1.5365101 1.5914604 1.5914604 1.6403376 1.6403376 1.6932374 1.6932374 1.7388243 1.7388243 1.7865890 1.7865890 1.8072236 1.8072236 1.8989706 1.8989706 1.9664176 1.9664176 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= 0.00000 0.50000 0.12885 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141210 -6.5140746 -6.5140746 -6.5119881 -6.5119881 -6.5116734 -6.5116734 -6.5045722 -6.5045722 -6.5045233 -6.5045233 -5.7619102 -5.7619102 -3.3038917 -3.3038917 -3.2772101 -3.2772101 -3.2565056 -3.2565056 -1.5151003 -1.5151003 -1.5089992 -1.5089992 -1.5088317 -1.5088317 -1.5055042 -1.5055042 -1.5031056 -1.5031056 -1.5025113 -1.5025113 -1.5020821 -1.5020821 -1.5016991 -1.5016991 -1.4990446 -1.4990446 -1.4969951 -1.4969951 -0.2458215 -0.2458215 -0.0353897 -0.0353897 0.2270635 0.2270635 0.3744248 0.3744248 0.4582225 0.4582225 0.4876602 0.4876602 0.5119338 0.5119338 0.5349979 0.5349979 0.5558701 0.5558701 0.7061128 0.7061128 0.7829290 0.7829290 0.8043435 0.8043435 0.9175286 0.9175286 1.1420174 1.1420174 1.2311511 1.2311511 1.3191288 1.3191288 1.3409036 1.3409036 1.3688471 1.3688471 1.5003310 1.5003310 1.5364459 1.5364459 1.5920122 1.5920122 1.6402322 1.6402322 1.6926130 1.6926130 1.7384437 1.7384437 1.7864357 1.7864357 1.8071698 1.8071698 1.8982233 1.8982233 1.9664054 1.9664054 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)) : 0.150 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= 0.00000 0.50000 0.12830 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141208 -6.5140744 -6.5140744 -6.5119881 -6.5119881 -6.5116735 -6.5116735 -6.5045723 -6.5045723 -6.5045234 -6.5045234 -5.7619103 -5.7619103 -3.3038902 -3.3038902 -3.2772102 -3.2772102 -3.2565057 -3.2565057 -1.5151082 -1.5151082 -1.5089955 -1.5089955 -1.5088427 -1.5088427 -1.5055004 -1.5055004 -1.5031072 -1.5031072 -1.5025100 -1.5025100 -1.5020792 -1.5020792 -1.5016983 -1.5016983 -1.4990451 -1.4990451 -1.4969954 -1.4969954 -0.2459696 -0.2459696 -0.0355045 -0.0355045 0.2269245 0.2269245 0.3743213 0.3743213 0.4582867 0.4582867 0.4878067 0.4878067 0.5119028 0.5119028 0.5351141 0.5351141 0.5558383 0.5558383 0.7065872 0.7065872 0.7829127 0.7829127 0.8042594 0.8042594 0.9183377 0.9183377 1.1424019 1.1424019 1.2315284 1.2315284 1.3184456 1.3184456 1.3413792 1.3413792 1.3687690 1.3687690 1.5001059 1.5001059 1.5363412 1.5363412 1.5925588 1.5925588 1.6401329 1.6401329 1.6919741 1.6919741 1.7380257 1.7380257 1.7862765 1.7862765 1.8070675 1.8070675 1.8974707 1.8974707 1.9663770 1.9663770 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)) : 0.150 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= 0.00000 0.50000 0.12775 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141206 -6.5141206 -6.5140742 -6.5140742 -6.5119881 -6.5119881 -6.5116735 -6.5116735 -6.5045723 -6.5045723 -6.5045234 -6.5045234 -5.7619104 -5.7619104 -3.3038887 -3.3038887 -3.2772104 -3.2772104 -3.2565059 -3.2565059 -1.5151160 -1.5151160 -1.5089918 -1.5089918 -1.5088536 -1.5088536 -1.5054967 -1.5054967 -1.5031089 -1.5031089 -1.5025087 -1.5025087 -1.5020762 -1.5020762 -1.5016974 -1.5016974 -1.4990456 -1.4990456 -1.4969957 -1.4969957 -0.2461171 -0.2461171 -0.0356188 -0.0356188 0.2267861 0.2267861 0.3742180 0.3742180 0.4583507 0.4583507 0.4879523 0.4879523 0.5118715 0.5118715 0.5352295 0.5352295 0.5558066 0.5558066 0.7070620 0.7070620 0.7828979 0.7828979 0.8041755 0.8041755 0.9191468 0.9191468 1.1427825 1.1427825 1.2319076 1.2319076 1.3177452 1.3177452 1.3418686 1.3418686 1.3686954 1.3686954 1.4998766 1.4998766 1.5362303 1.5362303 1.5931064 1.5931064 1.6400431 1.6400431 1.6913290 1.6913290 1.7376157 1.7376157 1.7861189 1.7861189 1.8069656 1.8069656 1.8967208 1.8967208 1.9663464 1.9663464 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)) : 0.150 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= 0.00000 0.50000 0.12720 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141205 -6.5141205 -6.5140740 -6.5140740 -6.5119881 -6.5119881 -6.5116735 -6.5116735 -6.5045724 -6.5045724 -6.5045234 -6.5045234 -5.7619105 -5.7619105 -3.3038872 -3.3038872 -3.2772105 -3.2772105 -3.2565060 -3.2565060 -1.5151238 -1.5151238 -1.5089882 -1.5089882 -1.5088644 -1.5088644 -1.5054930 -1.5054930 -1.5031106 -1.5031106 -1.5025074 -1.5025074 -1.5020733 -1.5020733 -1.5016966 -1.5016966 -1.4990461 -1.4990461 -1.4969961 -1.4969961 -0.2462639 -0.2462639 -0.0357326 -0.0357326 0.2266483 0.2266483 0.3741149 0.3741149 0.4584145 0.4584145 0.4880970 0.4880970 0.5118400 0.5118400 0.5353440 0.5353440 0.5557747 0.5557747 0.7075370 0.7075370 0.7828846 0.7828846 0.8040920 0.8040920 0.9199560 0.9199560 1.1431591 1.1431591 1.2322885 1.2322885 1.3170301 1.3170301 1.3423694 1.3423694 1.3686266 1.3686266 1.4996431 1.4996431 1.5361134 1.5361134 1.5936550 1.5936550 1.6399626 1.6399626 1.6906781 1.6906781 1.7372135 1.7372135 1.7859631 1.7859631 1.8068639 1.8068639 1.8959737 1.8959737 1.9663135 1.9663135 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12665 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141174 -6.5140662 -6.5140662 -6.5119868 -6.5119868 -6.5116726 -6.5116726 -6.5045705 -6.5045705 -6.5045221 -6.5045221 -5.7619106 -5.7619106 -3.3038850 -3.3038850 -3.2772106 -3.2772106 -3.2565060 -3.2565060 -1.5151188 -1.5151188 -1.5089754 -1.5089754 -1.5087567 -1.5087567 -1.5054596 -1.5054596 -1.5030968 -1.5030968 -1.5024275 -1.5024275 -1.5020623 -1.5020623 -1.5016434 -1.5016434 -1.4990440 -1.4990440 -1.4969932 -1.4969932 -0.2464101 -0.2464101 -0.0358459 -0.0358459 0.2265112 0.2265112 0.3740128 0.3740128 0.4584783 0.4584783 0.4882501 0.4882501 0.5118088 0.5118088 0.5354594 0.5354594 0.5557434 0.5557434 0.7080155 0.7080155 0.7828739 0.7828739 0.8040091 0.8040091 0.9207668 0.9207668 1.1435344 1.1435344 1.2326722 1.2326722 1.3163054 1.3163054 1.3428993 1.3428993 1.3685799 1.3685799 1.4994392 1.4994392 1.5360104 1.5360104 1.5942301 1.5942301 1.6399019 1.6399019 1.6900609 1.6900609 1.7368234 1.7368234 1.7858510 1.7858510 1.8067665 1.8067665 1.8953941 1.8953941 1.9662847 1.9662847 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12610 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141172 -6.5140660 -6.5140660 -6.5119868 -6.5119868 -6.5116727 -6.5116727 -6.5045705 -6.5045705 -6.5045221 -6.5045221 -5.7619106 -5.7619106 -3.3038835 -3.3038835 -3.2772107 -3.2772107 -3.2565061 -3.2565061 -1.5151266 -1.5151266 -1.5089735 -1.5089735 -1.5087659 -1.5087659 -1.5054560 -1.5054560 -1.5030988 -1.5030988 -1.5024265 -1.5024265 -1.5020595 -1.5020595 -1.5016422 -1.5016422 -1.4990445 -1.4990445 -1.4969936 -1.4969936 -0.2465557 -0.2465557 -0.0359589 -0.0359589 0.2263744 0.2263744 0.3739103 0.3739103 0.4585418 0.4585418 0.4883929 0.4883929 0.5117770 0.5117770 0.5355722 0.5355722 0.5557114 0.5557114 0.7084909 0.7084909 0.7828638 0.7828638 0.8039261 0.8039261 0.9215760 0.9215760 1.1439031 1.1439031 1.2330565 1.2330565 1.3155671 1.3155671 1.3434165 1.3434165 1.3685211 1.3685211 1.4991969 1.4991969 1.5358822 1.5358822 1.5947807 1.5947807 1.6398392 1.6398392 1.6893995 1.6893995 1.7364360 1.7364360 1.7856986 1.7856986 1.8066655 1.8066655 1.8946520 1.8946520 1.9662472 1.9662472 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12555 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141171 -6.5140658 -6.5140658 -6.5119868 -6.5119868 -6.5116727 -6.5116727 -6.5045706 -6.5045706 -6.5045221 -6.5045221 -5.7619107 -5.7619107 -3.3038820 -3.3038820 -3.2772109 -3.2772109 -3.2565062 -3.2565062 -1.5151344 -1.5151344 -1.5089719 -1.5089719 -1.5087749 -1.5087749 -1.5054523 -1.5054523 -1.5031008 -1.5031008 -1.5024255 -1.5024255 -1.5020566 -1.5020566 -1.5016411 -1.5016411 -1.4990450 -1.4990450 -1.4969939 -1.4969939 -0.2467007 -0.2467007 -0.0360714 -0.0360714 0.2262382 0.2262382 0.3738082 0.3738082 0.4586051 0.4586051 0.4885349 0.4885349 0.5117449 0.5117449 0.5356842 0.5356842 0.5556793 0.5556793 0.7089665 0.7089665 0.7828553 0.7828553 0.8038434 0.8038434 0.9223852 0.9223852 1.1442677 1.1442677 1.2334423 1.2334423 1.3148197 1.3148197 1.3439393 1.3439393 1.3684676 1.3684676 1.4989501 1.4989501 1.5357486 1.5357486 1.5953321 1.5953321 1.6397848 1.6397848 1.6887336 1.6887336 1.7360558 1.7360558 1.7855479 1.7855479 1.8065647 1.8065647 1.8939129 1.8939129 1.9662075 1.9662075 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12500 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141169 -6.5140656 -6.5140656 -6.5119868 -6.5119868 -6.5116727 -6.5116727 -6.5045706 -6.5045706 -6.5045221 -6.5045221 -5.7619108 -5.7619108 -3.3038806 -3.3038806 -3.2772110 -3.2772110 -3.2565063 -3.2565063 -1.5151421 -1.5151421 -1.5089705 -1.5089705 -1.5087836 -1.5087836 -1.5054487 -1.5054487 -1.5031028 -1.5031028 -1.5024245 -1.5024245 -1.5020537 -1.5020537 -1.5016399 -1.5016399 -1.4990455 -1.4990455 -1.4969942 -1.4969942 -0.2468451 -0.2468451 -0.0361834 -0.0361834 0.2261026 0.2261026 0.3737063 0.3737063 0.4586682 0.4586682 0.4886760 0.4886760 0.5117127 0.5117127 0.5357952 0.5357952 0.5556472 0.5556472 0.7094421 0.7094421 0.7828485 0.7828485 0.8037611 0.8037611 0.9231944 0.9231944 1.1446284 1.1446284 1.2338295 1.2338295 1.3140646 1.3140646 1.3444663 1.3444663 1.3684194 1.3684194 1.4986988 1.4986988 1.5356098 1.5356098 1.5958844 1.5958844 1.6397385 1.6397385 1.6880635 1.6880635 1.7356826 1.7356826 1.7853987 1.7853987 1.8064641 1.8064641 1.8931771 1.8931771 1.9661653 1.9661653 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 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12445 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141168 -6.5140655 -6.5140655 -6.5119869 -6.5119869 -6.5116727 -6.5116727 -6.5045707 -6.5045707 -6.5045221 -6.5045221 -5.7619109 -5.7619109 -3.3038791 -3.3038791 -3.2772112 -3.2772112 -3.2565064 -3.2565064 -1.5151498 -1.5151498 -1.5089695 -1.5089695 -1.5087919 -1.5087919 -1.5054451 -1.5054451 -1.5031049 -1.5031049 -1.5024235 -1.5024235 -1.5020509 -1.5020509 -1.5016387 -1.5016387 -1.4990460 -1.4990460 -1.4969946 -1.4969946 -0.2469888 -0.2469888 -0.0362950 -0.0362950 0.2259675 0.2259675 0.3736048 0.3736048 0.4587312 0.4587312 0.4888162 0.4888162 0.5116803 0.5116803 0.5359054 0.5359054 0.5556150 0.5556150 0.7099178 0.7099178 0.7828433 0.7828433 0.8036790 0.8036790 0.9240035 0.9240035 1.1449851 1.1449851 1.2342181 1.2342181 1.3133032 1.3133032 1.3449961 1.3449961 1.3683768 1.3683768 1.4984429 1.4984429 1.5354661 1.5354661 1.5964373 1.5964373 1.6396999 1.6396999 1.6873897 1.6873897 1.7353163 1.7353163 1.7852511 1.7852511 1.8063636 1.8063636 1.8924445 1.8924445 1.9661207 1.9661207 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12390 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141166 -6.5140653 -6.5140653 -6.5119869 -6.5119869 -6.5116727 -6.5116727 -6.5045707 -6.5045707 -6.5045221 -6.5045221 -5.7619110 -5.7619110 -3.3038776 -3.3038776 -3.2772113 -3.2772113 -3.2565066 -3.2565066 -1.5151575 -1.5151575 -1.5089689 -1.5089689 -1.5087998 -1.5087998 -1.5054415 -1.5054415 -1.5031069 -1.5031069 -1.5024225 -1.5024225 -1.5020480 -1.5020480 -1.5016376 -1.5016376 -1.4990465 -1.4990465 -1.4969949 -1.4969949 -0.2471319 -0.2471319 -0.0364061 -0.0364061 0.2258330 0.2258330 0.3735036 0.3735036 0.4587940 0.4587940 0.4889555 0.4889555 0.5116477 0.5116477 0.5360148 0.5360148 0.5555828 0.5555828 0.7103934 0.7103934 0.7828399 0.7828399 0.8035972 0.8035972 0.9248125 0.9248125 1.1453377 1.1453377 1.2346079 1.2346079 1.3125364 1.3125364 1.3455277 1.3455277 1.3683401 1.3683401 1.4981823 1.4981823 1.5353175 1.5353175 1.5969909 1.5969909 1.6396687 1.6396687 1.6867128 1.6867128 1.7349565 1.7349565 1.7851051 1.7851051 1.8062634 1.8062634 1.8917154 1.8917154 1.9660737 1.9660737 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 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)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12335 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5141165 -6.5140651 -6.5140651 -6.5119869 -6.5119869 -6.5116727 -6.5116727 -6.5045708 -6.5045708 -6.5045222 -6.5045222 -5.7619111 -5.7619111 -3.3038761 -3.3038761 -3.2772114 -3.2772114 -3.2565067 -3.2565067 -1.5151651 -1.5151651 -1.5089687 -1.5089687 -1.5088072 -1.5088072 -1.5054379 -1.5054379 -1.5031090 -1.5031090 -1.5024215 -1.5024215 -1.5020452 -1.5020452 -1.5016364 -1.5016364 -1.4990470 -1.4990470 -1.4969952 -1.4969952 -0.2472744 -0.2472744 -0.0365168 -0.0365168 0.2256990 0.2256990 0.3734027 0.3734027 0.4588566 0.4588566 0.4890940 0.4890940 0.5116150 0.5116150 0.5361232 0.5361232 0.5555505 0.5555505 0.7108690 0.7108690 0.7828383 0.7828383 0.8035158 0.8035158 0.9256215 0.9256215 1.1456864 1.1456864 1.2349987 1.2349987 1.3117652 1.3117652 1.3460598 1.3460598 1.3683094 1.3683094 1.4979169 1.4979169 1.5351645 1.5351645 1.5975451 1.5975451 1.6396444 1.6396444 1.6860332 1.6860332 1.7346032 1.7346032 1.7849606 1.7849606 1.8061632 1.8061632 1.8909897 1.8909897 1.9660242 1.9660242 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12280 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141163 -6.5140649 -6.5140649 -6.5119869 -6.5119869 -6.5116728 -6.5116728 -6.5045708 -6.5045708 -6.5045222 -6.5045222 -5.7619111 -5.7619111 -3.3038747 -3.3038747 -3.2772116 -3.2772116 -3.2565068 -3.2565068 -1.5151728 -1.5151728 -1.5089691 -1.5089691 -1.5088140 -1.5088140 -1.5054343 -1.5054343 -1.5031110 -1.5031110 -1.5024204 -1.5024204 -1.5020423 -1.5020423 -1.5016352 -1.5016352 -1.4990474 -1.4990474 -1.4969955 -1.4969955 -0.2474163 -0.2474163 -0.0366270 -0.0366270 0.2255656 0.2255656 0.3733021 0.3733021 0.4589191 0.4589191 0.4892316 0.4892316 0.5115821 0.5115821 0.5362308 0.5362308 0.5555181 0.5555181 0.7113444 0.7113444 0.7828384 0.7828384 0.8034346 0.8034346 0.9264303 0.9264303 1.1460310 1.1460310 1.2353906 1.2353906 1.3109904 1.3109904 1.3465917 1.3465917 1.3682852 1.3682852 1.4976467 1.4976467 1.5350072 1.5350072 1.5980997 1.5980997 1.6396266 1.6396266 1.6853514 1.6853514 1.7342560 1.7342560 1.7848175 1.7848175 1.8060632 1.8060632 1.8902677 1.8902677 1.9659723 1.9659723 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12225 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5141161 -6.5140647 -6.5140647 -6.5119869 -6.5119869 -6.5116728 -6.5116728 -6.5045708 -6.5045708 -6.5045222 -6.5045222 -5.7619112 -5.7619112 -3.3038732 -3.3038732 -3.2772117 -3.2772117 -3.2565069 -3.2565069 -1.5151804 -1.5151804 -1.5089700 -1.5089700 -1.5088203 -1.5088203 -1.5054308 -1.5054308 -1.5031131 -1.5031131 -1.5024194 -1.5024194 -1.5020395 -1.5020395 -1.5016339 -1.5016339 -1.4990479 -1.4990479 -1.4969958 -1.4969958 -0.2475575 -0.2475575 -0.0367367 -0.0367367 0.2254327 0.2254327 0.3732018 0.3732018 0.4589814 0.4589814 0.4893684 0.4893684 0.5115490 0.5115490 0.5363375 0.5363375 0.5554857 0.5554857 0.7118197 0.7118197 0.7828404 0.7828404 0.8033538 0.8033538 0.9272390 0.9272390 1.1463717 1.1463717 1.2357833 1.2357833 1.3102128 1.3102128 1.3471222 1.3471222 1.3682677 1.3682677 1.4973715 1.4973715 1.5348460 1.5348460 1.5986547 1.5986547 1.6396149 1.6396149 1.6846679 1.6846679 1.7339147 1.7339147 1.7846760 1.7846760 1.8059632 1.8059632 1.8895494 1.8895494 1.9659177 1.9659177 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.12170 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5141160 -6.5140645 -6.5140645 -6.5119869 -6.5119869 -6.5116728 -6.5116728 -6.5045709 -6.5045709 -6.5045222 -6.5045222 -5.7619113 -5.7619113 -3.3038717 -3.3038717 -3.2772118 -3.2772118 -3.2565070 -3.2565070 -1.5151879 -1.5151879 -1.5089715 -1.5089715 -1.5088260 -1.5088260 -1.5054272 -1.5054272 -1.5031152 -1.5031152 -1.5024184 -1.5024184 -1.5020367 -1.5020367 -1.5016327 -1.5016327 -1.4990484 -1.4990484 -1.4969961 -1.4969961 -0.2476981 -0.2476981 -0.0368460 -0.0368460 0.2253004 0.2253004 0.3731018 0.3731018 0.4590435 0.4590435 0.4895043 0.4895043 0.5115158 0.5115158 0.5364434 0.5364434 0.5554532 0.5554532 0.7122946 0.7122946 0.7828442 0.7828442 0.8032733 0.8032733 0.9280476 0.9280476 1.1467083 1.1467083 1.2361766 1.2361766 1.3094331 1.3094331 1.3476506 1.3476506 1.3682573 1.3682573 1.4970914 1.4970914 1.5346810 1.5346810 1.5992100 1.5992100 1.6396090 1.6396090 1.6839835 1.6839835 1.7335792 1.7335792 1.7845359 1.7845359 1.8058633 1.8058633 1.8888349 1.8888349 1.9658607 1.9658607 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)) : 0.160 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= 0.00000 0.50000 0.12115 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141197 -6.5140673 -6.5140673 -6.5119871 -6.5119871 -6.5116742 -6.5116742 -6.5045711 -6.5045711 -6.5045226 -6.5045226 -5.7619114 -5.7619114 -3.3038706 -3.3038706 -3.2772122 -3.2772122 -3.2565072 -3.2565072 -1.5152325 -1.5152325 -1.5089991 -1.5089991 -1.5088525 -1.5088525 -1.5054786 -1.5054786 -1.5031362 -1.5031362 -1.5024343 -1.5024343 -1.5020385 -1.5020385 -1.5016397 -1.5016397 -1.4990501 -1.4990501 -1.4969965 -1.4969965 -0.2478383 -0.2478383 -0.0369549 -0.0369549 0.2251685 0.2251685 0.3730015 0.3730015 0.4591019 0.4591019 0.4896392 0.4896392 0.5114780 0.5114780 0.5365448 0.5365448 0.5554195 0.5554195 0.7127675 0.7127675 0.7828464 0.7828464 0.8031930 0.8031930 0.9288551 0.9288551 1.1470381 1.1470381 1.2365620 1.2365620 1.3086509 1.3086509 1.3481688 1.3481688 1.3682529 1.3682529 1.4968034 1.4968034 1.5345015 1.5345015 1.5997513 1.5997513 1.6396014 1.6396014 1.6832611 1.6832611 1.7332445 1.7332445 1.7843953 1.7843953 1.8057223 1.8057223 1.8881093 1.8881093 1.9657891 1.9657891 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)) : 0.030 4010.490 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= 0.00000 0.50000 0.12059 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141195 -6.5141195 -6.5140671 -6.5140671 -6.5119872 -6.5119872 -6.5116742 -6.5116742 -6.5045712 -6.5045712 -6.5045226 -6.5045226 -5.7619115 -5.7619115 -3.3038691 -3.3038691 -3.2772124 -3.2772124 -3.2565073 -3.2565073 -1.5152401 -1.5152401 -1.5090028 -1.5090028 -1.5088560 -1.5088560 -1.5054752 -1.5054752 -1.5031385 -1.5031385 -1.5024332 -1.5024332 -1.5020357 -1.5020357 -1.5016386 -1.5016386 -1.4990505 -1.4990505 -1.4969968 -1.4969968 -0.2479776 -0.2479776 -0.0370633 -0.0370633 0.2250373 0.2250373 0.3729021 0.3729021 0.4591636 0.4591636 0.4897735 0.4897735 0.5114445 0.5114445 0.5366488 0.5366488 0.5553869 0.5553869 0.7132417 0.7132417 0.7828541 0.7828541 0.8031131 0.8031131 0.9296633 0.9296633 1.1473668 1.1473668 1.2369560 1.2369560 1.3078690 1.3078690 1.3486900 1.3486900 1.3682580 1.3682580 1.4965130 1.4965130 1.5343299 1.5343299 1.6003067 1.6003067 1.6396049 1.6396049 1.6825766 1.6825766 1.7329199 1.7329199 1.7842580 1.7842580 1.8056223 1.8056223 1.8874028 1.8874028 1.9657266 1.9657266 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)) : 0.150 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= 0.00000 0.50000 0.12004 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141194 -6.5140669 -6.5140669 -6.5119872 -6.5119872 -6.5116742 -6.5116742 -6.5045712 -6.5045712 -6.5045226 -6.5045226 -5.7619116 -5.7619116 -3.3038677 -3.3038677 -3.2772125 -3.2772125 -3.2565074 -3.2565074 -1.5152477 -1.5152477 -1.5090072 -1.5090072 -1.5088589 -1.5088589 -1.5054719 -1.5054719 -1.5031407 -1.5031407 -1.5024321 -1.5024321 -1.5020328 -1.5020328 -1.5016374 -1.5016374 -1.4990510 -1.4990510 -1.4969971 -1.4969971 -0.2481164 -0.2481164 -0.0371712 -0.0371712 0.2249066 0.2249066 0.3728031 0.3728031 0.4592252 0.4592252 0.4899069 0.4899069 0.5114108 0.5114108 0.5367520 0.5367520 0.5553543 0.5553543 0.7137156 0.7137156 0.7828638 0.7828638 0.8030335 0.8030335 0.9304714 0.9304714 1.1476916 1.1476916 1.2373502 1.2373502 1.3070869 1.3070869 1.3492066 1.3492066 1.3682716 1.3682716 1.4962174 1.4962174 1.5341553 1.5341553 1.6008620 1.6008620 1.6396126 1.6396126 1.6818929 1.6818929 1.7326004 1.7326004 1.7841220 1.7841220 1.8055222 1.8055222 1.8867006 1.8867006 1.9656614 1.9656614 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)) : 0.150 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= 0.00000 0.50000 0.11949 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141192 -6.5141192 -6.5140668 -6.5140668 -6.5119872 -6.5119872 -6.5116743 -6.5116743 -6.5045713 -6.5045713 -6.5045226 -6.5045226 -5.7619117 -5.7619117 -3.3038663 -3.3038663 -3.2772126 -3.2772126 -3.2565075 -3.2565075 -1.5152552 -1.5152552 -1.5090123 -1.5090123 -1.5088610 -1.5088610 -1.5054685 -1.5054685 -1.5031430 -1.5031430 -1.5024310 -1.5024310 -1.5020300 -1.5020300 -1.5016362 -1.5016362 -1.4990515 -1.4990515 -1.4969974 -1.4969974 -0.2482545 -0.2482545 -0.0372786 -0.0372786 0.2247766 0.2247766 0.3727044 0.3727044 0.4592867 0.4592867 0.4900395 0.4900395 0.5113770 0.5113770 0.5368543 0.5368543 0.5553217 0.5553217 0.7141890 0.7141890 0.7828755 0.7828755 0.8029542 0.8029542 0.9312792 0.9312792 1.1480123 1.1480123 1.2377443 1.2377443 1.3063050 1.3063050 1.3497175 1.3497175 1.3682940 1.3682940 1.4959166 1.4959166 1.5339781 1.5339781 1.6014171 1.6014171 1.6396239 1.6396239 1.6812106 1.6812106 1.7322858 1.7322858 1.7839875 1.7839875 1.8054221 1.8054221 1.8860025 1.8860025 1.9655934 1.9655934 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= 0.00000 0.50000 0.11894 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141191 -6.5141191 -6.5140666 -6.5140666 -6.5119872 -6.5119872 -6.5116743 -6.5116743 -6.5045713 -6.5045713 -6.5045226 -6.5045226 -5.7619117 -5.7619117 -3.3038648 -3.3038648 -3.2772128 -3.2772128 -3.2565076 -3.2565076 -1.5152628 -1.5152628 -1.5090179 -1.5090179 -1.5088625 -1.5088625 -1.5054651 -1.5054651 -1.5031453 -1.5031453 -1.5024299 -1.5024299 -1.5020271 -1.5020271 -1.5016350 -1.5016350 -1.4990520 -1.4990520 -1.4969977 -1.4969977 -0.2483920 -0.2483920 -0.0373856 -0.0373856 0.2246470 0.2246470 0.3726061 0.3726061 0.4593479 0.4593479 0.4901713 0.4901713 0.5113430 0.5113430 0.5369558 0.5369558 0.5552890 0.5552890 0.7146618 0.7146618 0.7828892 0.7828892 0.8028752 0.8028752 0.9320868 0.9320868 1.1483291 1.1483291 1.2381380 1.2381380 1.3055240 1.3055240 1.3502219 1.3502219 1.3683260 1.3683260 1.4956104 1.4956104 1.5337985 1.5337985 1.6019718 1.6019718 1.6396383 1.6396383 1.6805305 1.6805305 1.7319758 1.7319758 1.7838543 1.7838543 1.8053219 1.8053219 1.8853088 1.8853088 1.9655227 1.9655227 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= 0.00000 0.50000 0.11839 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141189 -6.5141189 -6.5140664 -6.5140664 -6.5119872 -6.5119872 -6.5116743 -6.5116743 -6.5045714 -6.5045714 -6.5045226 -6.5045226 -5.7619118 -5.7619118 -3.3038634 -3.3038634 -3.2772129 -3.2772129 -3.2565077 -3.2565077 -1.5152703 -1.5152703 -1.5090241 -1.5090241 -1.5088634 -1.5088634 -1.5054618 -1.5054618 -1.5031476 -1.5031476 -1.5024287 -1.5024287 -1.5020243 -1.5020243 -1.5016339 -1.5016339 -1.4990524 -1.4990524 -1.4969980 -1.4969980 -0.2485289 -0.2485289 -0.0374921 -0.0374921 0.2245181 0.2245181 0.3725080 0.3725080 0.4594090 0.4594090 0.4903023 0.4903023 0.5113089 0.5113089 0.5370564 0.5370564 0.5552562 0.5552562 0.7151340 0.7151340 0.7829051 0.7829051 0.8027966 0.8027966 0.9328942 0.9328942 1.1486420 1.1486420 1.2385312 1.2385312 1.3047443 1.3047443 1.3507190 1.3507190 1.3683680 1.3683680 1.4952989 1.4952989 1.5336168 1.5336168 1.6025259 1.6025259 1.6396552 1.6396552 1.6798533 1.6798533 1.7316702 1.7316702 1.7837224 1.7837224 1.8052215 1.8052215 1.8846196 1.8846196 1.9654492 1.9654492 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11784 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141188 -6.5140662 -6.5140662 -6.5119872 -6.5119872 -6.5116743 -6.5116743 -6.5045714 -6.5045714 -6.5045226 -6.5045226 -5.7619119 -5.7619119 -3.3038620 -3.3038620 -3.2772130 -3.2772130 -3.2565079 -3.2565079 -1.5152777 -1.5152777 -1.5090308 -1.5090308 -1.5088638 -1.5088638 -1.5054584 -1.5054584 -1.5031498 -1.5031498 -1.5024276 -1.5024276 -1.5020214 -1.5020214 -1.5016327 -1.5016327 -1.4990529 -1.4990529 -1.4969983 -1.4969983 -0.2486651 -0.2486651 -0.0375981 -0.0375981 0.2243897 0.2243897 0.3724103 0.3724103 0.4594699 0.4594699 0.4904325 0.4904325 0.5112747 0.5112747 0.5371561 0.5371561 0.5552234 0.5552234 0.7156055 0.7156055 0.7829231 0.7829231 0.8027183 0.8027183 0.9337013 0.9337013 1.1489509 1.1489509 1.2389236 1.2389236 1.3039664 1.3039664 1.3512079 1.3512079 1.3684207 1.3684207 1.4949819 1.4949819 1.5334332 1.5334332 1.6030793 1.6030793 1.6396740 1.6396740 1.6791797 1.6791797 1.7313689 1.7313689 1.7835918 1.7835918 1.8051210 1.8051210 1.8839350 1.8839350 1.9653728 1.9653728 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)) : 0.150 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= 0.00000 0.50000 0.11729 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141186 -6.5141186 -6.5140661 -6.5140661 -6.5119872 -6.5119872 -6.5116743 -6.5116743 -6.5045714 -6.5045714 -6.5045227 -6.5045227 -5.7619120 -5.7619120 -3.3038606 -3.3038606 -3.2772132 -3.2772132 -3.2565080 -3.2565080 -1.5152852 -1.5152852 -1.5090379 -1.5090379 -1.5088637 -1.5088637 -1.5054551 -1.5054551 -1.5031521 -1.5031521 -1.5024265 -1.5024265 -1.5020186 -1.5020186 -1.5016315 -1.5016315 -1.4990533 -1.4990533 -1.4969986 -1.4969986 -0.2488007 -0.2488007 -0.0377037 -0.0377037 0.2242619 0.2242619 0.3723130 0.3723130 0.4595307 0.4595307 0.4905619 0.4905619 0.5112404 0.5112404 0.5372549 0.5372549 0.5551906 0.5551906 0.7160763 0.7160763 0.7829433 0.7829433 0.8026403 0.8026403 0.9345081 0.9345081 1.1492559 1.1492559 1.2393148 1.2393148 1.3031910 1.3031910 1.3516877 1.3516877 1.3684847 1.3684847 1.4946594 1.4946594 1.5332480 1.5332480 1.6036317 1.6036317 1.6396940 1.6396940 1.6785105 1.6785105 1.7310716 1.7310716 1.7834625 1.7834625 1.8050204 1.8050204 1.8832551 1.8832551 1.9652934 1.9652934 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11674 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141185 -6.5141185 -6.5140659 -6.5140659 -6.5119872 -6.5119872 -6.5116744 -6.5116744 -6.5045715 -6.5045715 -6.5045227 -6.5045227 -5.7619121 -5.7619121 -3.3038592 -3.3038592 -3.2772133 -3.2772133 -3.2565081 -3.2565081 -1.5152926 -1.5152926 -1.5090454 -1.5090454 -1.5088632 -1.5088632 -1.5054518 -1.5054518 -1.5031544 -1.5031544 -1.5024254 -1.5024254 -1.5020158 -1.5020158 -1.5016302 -1.5016302 -1.4990538 -1.4990538 -1.4969989 -1.4969989 -0.2489357 -0.2489357 -0.0378088 -0.0378088 0.2241346 0.2241346 0.3722160 0.3722160 0.4595912 0.4595912 0.4906905 0.4906905 0.5112059 0.5112059 0.5373528 0.5373528 0.5551578 0.5551578 0.7165462 0.7165462 0.7829656 0.7829656 0.8025626 0.8025626 0.9353145 0.9353145 1.1495570 1.1495570 1.2397047 1.2397047 1.3024183 1.3024183 1.3521575 1.3521575 1.3685609 1.3685609 1.4943314 1.4943314 1.5330615 1.5330615 1.6041830 1.6041830 1.6397146 1.6397146 1.6778466 1.6778466 1.7307781 1.7307781 1.7833344 1.7833344 1.8049195 1.8049195 1.8825800 1.8825800 1.9652111 1.9652111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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= 0.00000 0.50000 0.11619 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141184 -6.5141184 -6.5140657 -6.5140657 -6.5119872 -6.5119872 -6.5116744 -6.5116744 -6.5045715 -6.5045715 -6.5045227 -6.5045227 -5.7619121 -5.7619121 -3.3038578 -3.3038578 -3.2772134 -3.2772134 -3.2565082 -3.2565082 -1.5153000 -1.5153000 -1.5090532 -1.5090532 -1.5088624 -1.5088624 -1.5054484 -1.5054484 -1.5031567 -1.5031567 -1.5024243 -1.5024243 -1.5020130 -1.5020130 -1.5016290 -1.5016290 -1.4990542 -1.4990542 -1.4969992 -1.4969992 -0.2490701 -0.2490701 -0.0379135 -0.0379135 0.2240079 0.2240079 0.3721193 0.3721193 0.4596516 0.4596516 0.4908183 0.4908183 0.5111714 0.5111714 0.5374499 0.5374499 0.5551249 0.5551249 0.7170153 0.7170153 0.7829903 0.7829903 0.8024852 0.8024852 0.9361207 0.9361207 1.1498541 1.1498541 1.2400928 1.2400928 1.3016491 1.3016491 1.3526164 1.3526164 1.3686497 1.3686497 1.4939978 1.4939978 1.5328740 1.5328740 1.6047329 1.6047329 1.6397351 1.6397351 1.6771889 1.6771889 1.7304883 1.7304883 1.7832077 1.7832077 1.8048183 1.8048183 1.8819098 1.8819098 1.9651257 1.9651257 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.11564 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141182 -6.5140655 -6.5140655 -6.5119873 -6.5119873 -6.5116744 -6.5116744 -6.5045716 -6.5045716 -6.5045227 -6.5045227 -5.7619122 -5.7619122 -3.3038564 -3.3038564 -3.2772136 -3.2772136 -3.2565083 -3.2565083 -1.5153074 -1.5153074 -1.5090613 -1.5090613 -1.5088613 -1.5088613 -1.5054451 -1.5054451 -1.5031590 -1.5031590 -1.5024231 -1.5024231 -1.5020102 -1.5020102 -1.5016278 -1.5016278 -1.4990547 -1.4990547 -1.4969994 -1.4969994 -0.2492038 -0.2492038 -0.0380177 -0.0380177 0.2238817 0.2238817 0.3720229 0.3720229 0.4597118 0.4597118 0.4909454 0.4909454 0.5111367 0.5111367 0.5375461 0.5375461 0.5550920 0.5550920 0.7174834 0.7174834 0.7830173 0.7830173 0.8024082 0.8024082 0.9369265 0.9369265 1.1501474 1.1501474 1.2404789 1.2404789 1.3008837 1.3008837 1.3530634 1.3530634 1.3687521 1.3687521 1.4936586 1.4936586 1.5326857 1.5326857 1.6052813 1.6052813 1.6397548 1.6397548 1.6765381 1.6765381 1.7302020 1.7302020 1.7830821 1.7830821 1.8047169 1.8047169 1.8812447 1.8812447 1.9650372 1.9650372 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)) : 0.150 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= 0.00000 0.50000 0.11509 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141181 -6.5141181 -6.5140654 -6.5140654 -6.5119873 -6.5119873 -6.5116744 -6.5116744 -6.5045716 -6.5045716 -6.5045227 -6.5045227 -5.7619123 -5.7619123 -3.3038550 -3.3038550 -3.2772137 -3.2772137 -3.2565084 -3.2565084 -1.5153147 -1.5153147 -1.5090696 -1.5090696 -1.5088599 -1.5088599 -1.5054418 -1.5054418 -1.5031613 -1.5031613 -1.5024220 -1.5024220 -1.5020075 -1.5020075 -1.5016265 -1.5016265 -1.4990551 -1.4990551 -1.4969997 -1.4969997 -0.2493369 -0.2493369 -0.0381214 -0.0381214 0.2237562 0.2237562 0.3719269 0.3719269 0.4597719 0.4597719 0.4910716 0.4910716 0.5111019 0.5111019 0.5376414 0.5376414 0.5550590 0.5550590 0.7179505 0.7179505 0.7830466 0.7830466 0.8023315 0.8023315 0.9377319 0.9377319 1.1504369 1.1504369 1.2408626 1.2408626 1.3001227 1.3001227 1.3534977 1.3534977 1.3688686 1.3688686 1.4933138 1.4933138 1.5324969 1.5324969 1.6058277 1.6058277 1.6397729 1.6397729 1.6758953 1.6758953 1.7299189 1.7299189 1.7829578 1.7829578 1.8046152 1.8046152 1.8805847 1.8805847 1.9649456 1.9649456 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)) : 0.150 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= 0.00000 0.50000 0.11454 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141179 -6.5141179 -6.5140652 -6.5140652 -6.5119873 -6.5119873 -6.5116744 -6.5116744 -6.5045716 -6.5045716 -6.5045227 -6.5045227 -5.7619124 -5.7619124 -3.3038536 -3.3038536 -3.2772138 -3.2772138 -3.2565085 -3.2565085 -1.5153220 -1.5153220 -1.5090781 -1.5090781 -1.5088583 -1.5088583 -1.5054385 -1.5054385 -1.5031636 -1.5031636 -1.5024209 -1.5024209 -1.5020047 -1.5020047 -1.5016253 -1.5016253 -1.4990556 -1.4990556 -1.4970000 -1.4970000 -0.2494694 -0.2494694 -0.0382246 -0.0382246 0.2236311 0.2236311 0.3718313 0.3718313 0.4598317 0.4598317 0.4911971 0.4911971 0.5110671 0.5110671 0.5377359 0.5377359 0.5550261 0.5550261 0.7184166 0.7184166 0.7830783 0.7830783 0.8022551 0.8022551 0.9385370 0.9385370 1.1507224 1.1507224 1.2412434 1.2412434 1.2993667 1.2993667 1.3539184 1.3539184 1.3690001 1.3690001 1.4929633 1.4929633 1.5323078 1.5323078 1.6063720 1.6063720 1.6397887 1.6397887 1.6752615 1.6752615 1.7296389 1.7296389 1.7828348 1.7828348 1.8045131 1.8045131 1.8799299 1.8799299 1.9648507 1.9648507 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)) : 0.150 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= 0.00000 0.50000 0.11399 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141178 -6.5140650 -6.5140650 -6.5119873 -6.5119873 -6.5116745 -6.5116745 -6.5045717 -6.5045717 -6.5045227 -6.5045227 -5.7619124 -5.7619124 -3.3038522 -3.3038522 -3.2772140 -3.2772140 -3.2565086 -3.2565086 -1.5153293 -1.5153293 -1.5090867 -1.5090867 -1.5088565 -1.5088565 -1.5054353 -1.5054353 -1.5031659 -1.5031659 -1.5024198 -1.5024198 -1.5020019 -1.5020019 -1.5016240 -1.5016240 -1.4990560 -1.4990560 -1.4970003 -1.4970003 -0.2496012 -0.2496012 -0.0383274 -0.0383274 0.2235067 0.2235067 0.3717360 0.3717360 0.4598914 0.4598914 0.4913219 0.4913219 0.5110321 0.5110321 0.5378295 0.5378295 0.5549931 0.5549931 0.7188815 0.7188815 0.7831124 0.7831124 0.8021791 0.8021791 0.9393416 0.9393416 1.1510042 1.1510042 1.2416210 1.2416210 1.2986161 1.2986161 1.3543246 1.3543246 1.3691473 1.3691473 1.4926072 1.4926072 1.5321187 1.5321187 1.6069138 1.6069138 1.6398013 1.6398013 1.6746377 1.6746377 1.7293618 1.7293618 1.7827129 1.7827129 1.8044107 1.8044107 1.8792806 1.8792806 1.9647526 1.9647526 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)) : 0.150 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= 0.00000 0.50000 0.11344 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141176 -6.5140649 -6.5140649 -6.5119873 -6.5119873 -6.5116745 -6.5116745 -6.5045717 -6.5045717 -6.5045227 -6.5045227 -5.7619125 -5.7619125 -3.3038508 -3.3038508 -3.2772141 -3.2772141 -3.2565088 -3.2565088 -1.5153365 -1.5153365 -1.5090955 -1.5090955 -1.5088546 -1.5088546 -1.5054320 -1.5054320 -1.5031682 -1.5031682 -1.5024187 -1.5024187 -1.5019992 -1.5019992 -1.5016227 -1.5016227 -1.4990564 -1.4990564 -1.4970006 -1.4970006 -0.2497325 -0.2497325 -0.0384297 -0.0384297 0.2233828 0.2233828 0.3716410 0.3716410 0.4599509 0.4599509 0.4914459 0.4914459 0.5109971 0.5109971 0.5379222 0.5379222 0.5549601 0.5549601 0.7193451 0.7193451 0.7831490 0.7831490 0.8021034 0.8021034 0.9401458 0.9401458 1.1512821 1.1512821 1.2419949 1.2419949 1.2978716 1.2978716 1.3547156 1.3547156 1.3693107 1.3693107 1.4922454 1.4922454 1.5319299 1.5319299 1.6074528 1.6074528 1.6398101 1.6398101 1.6740249 1.6740249 1.7290874 1.7290874 1.7825922 1.7825922 1.8043078 1.8043078 1.8786367 1.8786367 1.9646511 1.9646511 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)) : 0.150 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= 0.00000 0.50000 0.11289 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141175 -6.5140647 -6.5140647 -6.5119873 -6.5119873 -6.5116745 -6.5116745 -6.5045718 -6.5045718 -6.5045227 -6.5045227 -5.7619126 -5.7619126 -3.3038495 -3.3038495 -3.2772142 -3.2772142 -3.2565089 -3.2565089 -1.5153438 -1.5153438 -1.5091044 -1.5091044 -1.5088525 -1.5088525 -1.5054287 -1.5054287 -1.5031705 -1.5031705 -1.5024175 -1.5024175 -1.5019964 -1.5019964 -1.5016214 -1.5016214 -1.4990569 -1.4990569 -1.4970008 -1.4970008 -0.2498631 -0.2498631 -0.0385316 -0.0385316 0.2232595 0.2232595 0.3715464 0.3715464 0.4600103 0.4600103 0.4915691 0.4915691 0.5109619 0.5109619 0.5380141 0.5380141 0.5549270 0.5549270 0.7198075 0.7198075 0.7831882 0.7831882 0.8020280 0.8020280 0.9409496 0.9409496 1.1515563 1.1515563 1.2423646 1.2423646 1.2971338 1.2971338 1.3550907 1.3550907 1.3694910 1.3694910 1.4918778 1.4918778 1.5317416 1.5317416 1.6079887 1.6079887 1.6398140 1.6398140 1.6734242 1.6734242 1.7288155 1.7288155 1.7824726 1.7824726 1.8042045 1.8042045 1.8779984 1.8779984 1.9645462 1.9645462 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11233 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141237 -6.5141237 -6.5140677 -6.5140677 -6.5119873 -6.5119873 -6.5116749 -6.5116749 -6.5045718 -6.5045718 -6.5045230 -6.5045230 -5.7619127 -5.7619127 -3.3038492 -3.3038492 -3.2772144 -3.2772144 -3.2565090 -3.2565090 -1.5154286 -1.5154286 -1.5091744 -1.5091744 -1.5088554 -1.5088554 -1.5054395 -1.5054395 -1.5032015 -1.5032015 -1.5024213 -1.5024213 -1.5020240 -1.5020240 -1.5016327 -1.5016327 -1.4990603 -1.4990603 -1.4970015 -1.4970015 -0.2499930 -0.2499930 -0.0386330 -0.0386330 0.2231367 0.2231367 0.3714510 0.3714510 0.4600687 0.4600687 0.4916890 0.4916890 0.5109265 0.5109265 0.5381025 0.5381025 0.5548934 0.5548934 0.7202613 0.7202613 0.7832273 0.7832273 0.8019512 0.8019512 0.9417519 0.9417519 1.1518265 1.1518265 1.2427292 1.2427292 1.2963896 1.2963896 1.3554475 1.3554475 1.3696877 1.3696877 1.4914954 1.4914954 1.5315319 1.5315319 1.6085028 1.6085028 1.6398003 1.6398003 1.6728300 1.6728300 1.7285374 1.7285374 1.7823449 1.7823449 1.8040751 1.8040751 1.8772993 1.8772993 1.9643998 1.9643998 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.11178 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141235 -6.5140675 -6.5140675 -6.5119873 -6.5119873 -6.5116749 -6.5116749 -6.5045718 -6.5045718 -6.5045230 -6.5045230 -5.7619128 -5.7619128 -3.3038478 -3.3038478 -3.2772145 -3.2772145 -3.2565091 -3.2565091 -1.5154360 -1.5154360 -1.5091839 -1.5091839 -1.5088527 -1.5088527 -1.5054363 -1.5054363 -1.5032038 -1.5032038 -1.5024201 -1.5024201 -1.5020215 -1.5020215 -1.5016314 -1.5016314 -1.4990607 -1.4990607 -1.4970018 -1.4970018 -0.2501224 -0.2501224 -0.0387339 -0.0387339 0.2230145 0.2230145 0.3713571 0.3713571 0.4601277 0.4601277 0.4918108 0.4918108 0.5108912 0.5108912 0.5381926 0.5381926 0.5548603 0.5548603 0.7207210 0.7207210 0.7832716 0.7832716 0.8018765 0.8018765 0.9425547 0.9425547 1.1520931 1.1520931 1.2430888 1.2430888 1.2956671 1.2956671 1.3557889 1.3557889 1.3699031 1.3699031 1.4911166 1.4911166 1.5313451 1.5313451 1.6090311 1.6090311 1.6397919 1.6397919 1.6722575 1.6722575 1.7282700 1.7282700 1.7822276 1.7822276 1.8039705 1.8039705 1.8766729 1.8766729 1.9642873 1.9642873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11123 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141234 -6.5140674 -6.5140674 -6.5119873 -6.5119873 -6.5116750 -6.5116750 -6.5045719 -6.5045719 -6.5045230 -6.5045230 -5.7619129 -5.7619129 -3.3038465 -3.3038465 -3.2772147 -3.2772147 -3.2565092 -3.2565092 -1.5154433 -1.5154433 -1.5091935 -1.5091935 -1.5088500 -1.5088500 -1.5054331 -1.5054331 -1.5032062 -1.5032062 -1.5024190 -1.5024190 -1.5020190 -1.5020190 -1.5016300 -1.5016300 -1.4990611 -1.4990611 -1.4970020 -1.4970020 -0.2502511 -0.2502511 -0.0388343 -0.0388343 0.2228929 0.2228929 0.3712636 0.3712636 0.4601865 0.4601865 0.4919318 0.4919318 0.5108558 0.5108558 0.5382819 0.5382819 0.5548272 0.5548272 0.7211791 0.7211791 0.7833185 0.7833185 0.8018022 0.8018022 0.9433570 0.9433570 1.1523560 1.1523560 1.2434426 1.2434426 1.2949532 1.2949532 1.3561128 1.3561128 1.3701365 1.3701365 1.4907321 1.4907321 1.5311595 1.5311595 1.6095549 1.6095549 1.6397763 1.6397763 1.6717007 1.6717007 1.7280047 1.7280047 1.7821115 1.7821115 1.8038654 1.8038654 1.8760525 1.8760525 1.9641711 1.9641711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11068 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141233 -6.5141233 -6.5140672 -6.5140672 -6.5119873 -6.5119873 -6.5116750 -6.5116750 -6.5045719 -6.5045719 -6.5045230 -6.5045230 -5.7619129 -5.7619129 -3.3038451 -3.3038451 -3.2772148 -3.2772148 -3.2565093 -3.2565093 -1.5154506 -1.5154506 -1.5092031 -1.5092031 -1.5088472 -1.5088472 -1.5054299 -1.5054299 -1.5032085 -1.5032085 -1.5024179 -1.5024179 -1.5020165 -1.5020165 -1.5016286 -1.5016286 -1.4990615 -1.4990615 -1.4970023 -1.4970023 -0.2503792 -0.2503792 -0.0389343 -0.0389343 0.2227718 0.2227718 0.3711704 0.3711704 0.4602451 0.4602451 0.4920520 0.4920520 0.5108203 0.5108203 0.5383703 0.5383703 0.5547942 0.5547942 0.7216356 0.7216356 0.7833682 0.7833682 0.8017281 0.8017281 0.9441588 0.9441588 1.1526152 1.1526152 1.2437898 1.2437898 1.2942487 1.2942487 1.3564189 1.3564189 1.3703882 1.3703882 1.4903420 1.4903420 1.5309753 1.5309753 1.6100738 1.6100738 1.6397525 1.6397525 1.6711609 1.6711609 1.7277412 1.7277412 1.7819965 1.7819965 1.8037597 1.8037597 1.8754381 1.8754381 1.9640511 1.9640511 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.11013 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141232 -6.5141232 -6.5140670 -6.5140670 -6.5119873 -6.5119873 -6.5116750 -6.5116750 -6.5045720 -6.5045720 -6.5045230 -6.5045230 -5.7619130 -5.7619130 -3.3038438 -3.3038438 -3.2772149 -3.2772149 -3.2565094 -3.2565094 -1.5154579 -1.5154579 -1.5092127 -1.5092127 -1.5088444 -1.5088444 -1.5054267 -1.5054267 -1.5032109 -1.5032109 -1.5024168 -1.5024168 -1.5020141 -1.5020141 -1.5016273 -1.5016273 -1.4990620 -1.4990620 -1.4970026 -1.4970026 -0.2505067 -0.2505067 -0.0390338 -0.0390338 0.2226513 0.2226513 0.3710776 0.3710776 0.4603036 0.4603036 0.4921716 0.4921716 0.5107848 0.5107848 0.5384578 0.5384578 0.5547611 0.5547611 0.7220904 0.7220904 0.7834206 0.7834206 0.8016544 0.8016544 0.9449601 0.9449601 1.1528708 1.1528708 1.2441298 1.2441298 1.2935543 1.2935543 1.3567072 1.3567072 1.3706580 1.3706580 1.4899462 1.4899462 1.5307926 1.5307926 1.6105871 1.6105871 1.6397200 1.6397200 1.6706392 1.6706392 1.7274796 1.7274796 1.7818826 1.7818826 1.8036533 1.8036533 1.8748300 1.8748300 1.9639272 1.9639272 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10958 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141230 -6.5141230 -6.5140669 -6.5140669 -6.5119874 -6.5119874 -6.5116750 -6.5116750 -6.5045720 -6.5045720 -6.5045231 -6.5045231 -5.7619131 -5.7619131 -3.3038425 -3.3038425 -3.2772151 -3.2772151 -3.2565095 -3.2565095 -1.5154652 -1.5154652 -1.5092222 -1.5092222 -1.5088416 -1.5088416 -1.5054236 -1.5054236 -1.5032132 -1.5032132 -1.5024157 -1.5024157 -1.5020116 -1.5020116 -1.5016259 -1.5016259 -1.4990624 -1.4990624 -1.4970028 -1.4970028 -0.2506335 -0.2506335 -0.0391329 -0.0391329 0.2225314 0.2225314 0.3709852 0.3709852 0.4603618 0.4603618 0.4922904 0.4922904 0.5107492 0.5107492 0.5385445 0.5385445 0.5547280 0.5547280 0.7225436 0.7225436 0.7834759 0.7834759 0.8015811 0.8015811 0.9457607 0.9457607 1.1531227 1.1531227 1.2444618 1.2444618 1.2928709 1.2928709 1.3569775 1.3569775 1.3709459 1.3709459 1.4895448 1.4895448 1.5306118 1.5306118 1.6110944 1.6110944 1.6396778 1.6396778 1.6701369 1.6701369 1.7272195 1.7272195 1.7817698 1.7817698 1.8035463 1.8035463 1.8742281 1.8742281 1.9637994 1.9637994 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10903 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141229 -6.5141229 -6.5140667 -6.5140667 -6.5119874 -6.5119874 -6.5116750 -6.5116750 -6.5045720 -6.5045720 -6.5045231 -6.5045231 -5.7619132 -5.7619132 -3.3038411 -3.3038411 -3.2772152 -3.2772152 -3.2565097 -3.2565097 -1.5154724 -1.5154724 -1.5092318 -1.5092318 -1.5088388 -1.5088388 -1.5054204 -1.5054204 -1.5032155 -1.5032155 -1.5024146 -1.5024146 -1.5020091 -1.5020091 -1.5016245 -1.5016245 -1.4990628 -1.4990628 -1.4970031 -1.4970031 -0.2507597 -0.2507597 -0.0392314 -0.0392314 0.2224121 0.2224121 0.3708931 0.3708931 0.4604199 0.4604199 0.4924085 0.4924085 0.5107135 0.5107135 0.5386304 0.5386304 0.5546949 0.5546949 0.7229949 0.7229949 0.7835340 0.7835340 0.8015081 0.8015081 0.9465608 0.9465608 1.1533710 1.1533710 1.2447850 1.2447850 1.2921992 1.2921992 1.3572302 1.3572302 1.3712515 1.3712515 1.4891379 1.4891379 1.5304329 1.5304329 1.6115949 1.6115949 1.6396253 1.6396253 1.6696553 1.6696553 1.7269609 1.7269609 1.7816581 1.7816581 1.8034385 1.8034385 1.8736326 1.8736326 1.9636676 1.9636676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10848 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141228 -6.5141228 -6.5140666 -6.5140666 -6.5119874 -6.5119874 -6.5116751 -6.5116751 -6.5045721 -6.5045721 -6.5045231 -6.5045231 -5.7619132 -5.7619132 -3.3038398 -3.3038398 -3.2772153 -3.2772153 -3.2565098 -3.2565098 -1.5154796 -1.5154796 -1.5092414 -1.5092414 -1.5088359 -1.5088359 -1.5054173 -1.5054173 -1.5032179 -1.5032179 -1.5024135 -1.5024135 -1.5020067 -1.5020067 -1.5016231 -1.5016231 -1.4990632 -1.4990632 -1.4970033 -1.4970033 -0.2508853 -0.2508853 -0.0393295 -0.0393295 0.2222933 0.2222933 0.3708014 0.3708014 0.4604778 0.4604778 0.4925259 0.4925259 0.5106778 0.5106778 0.5387154 0.5387154 0.5546618 0.5546618 0.7234444 0.7234444 0.7835950 0.7835950 0.8014354 0.8014354 0.9473603 0.9473603 1.1536157 1.1536157 1.2450987 1.2450987 1.2915402 1.2915402 1.3574656 1.3574656 1.3715745 1.3715745 1.4887254 1.4887254 1.5302562 1.5302562 1.6120878 1.6120878 1.6395621 1.6395621 1.6691957 1.6691957 1.7267036 1.7267036 1.7815474 1.7815474 1.8033300 1.8033300 1.8730437 1.8730437 1.9635316 1.9635316 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10793 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141227 -6.5141227 -6.5140664 -6.5140664 -6.5119874 -6.5119874 -6.5116751 -6.5116751 -6.5045721 -6.5045721 -6.5045231 -6.5045231 -5.7619133 -5.7619133 -3.3038385 -3.3038385 -3.2772154 -3.2772154 -3.2565099 -3.2565099 -1.5154868 -1.5154868 -1.5092509 -1.5092509 -1.5088331 -1.5088331 -1.5054142 -1.5054142 -1.5032202 -1.5032202 -1.5024124 -1.5024124 -1.5020043 -1.5020043 -1.5016217 -1.5016217 -1.4990636 -1.4990636 -1.4970036 -1.4970036 -0.2510102 -0.2510102 -0.0394271 -0.0394271 0.2221751 0.2221751 0.3707101 0.3707101 0.4605355 0.4605355 0.4926425 0.4926425 0.5106420 0.5106420 0.5387996 0.5387996 0.5546287 0.5546287 0.7238918 0.7238918 0.7836590 0.7836590 0.8013631 0.8013631 0.9481591 0.9481591 1.1538568 1.1538568 1.2454018 1.2454018 1.2908947 1.2908947 1.3576841 1.3576841 1.3719144 1.3719144 1.4883075 1.4883075 1.5300818 1.5300818 1.6125724 1.6125724 1.6394874 1.6394874 1.6687591 1.6687591 1.7264474 1.7264474 1.7814378 1.7814378 1.8032207 1.8032207 1.8724614 1.8724614 1.9633915 1.9633915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10738 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141226 -6.5141226 -6.5140663 -6.5140663 -6.5119874 -6.5119874 -6.5116751 -6.5116751 -6.5045722 -6.5045722 -6.5045231 -6.5045231 -5.7619134 -5.7619134 -3.3038372 -3.3038372 -3.2772156 -3.2772156 -3.2565100 -3.2565100 -1.5154939 -1.5154939 -1.5092604 -1.5092604 -1.5088302 -1.5088302 -1.5054111 -1.5054111 -1.5032226 -1.5032226 -1.5024114 -1.5024114 -1.5020019 -1.5020019 -1.5016202 -1.5016202 -1.4990640 -1.4990640 -1.4970038 -1.4970038 -0.2511346 -0.2511346 -0.0395243 -0.0395243 0.2220575 0.2220575 0.3706192 0.3706192 0.4605930 0.4605930 0.4927585 0.4927585 0.5106062 0.5106062 0.5388829 0.5388829 0.5545956 0.5545956 0.7243373 0.7243373 0.7837259 0.7837259 0.8012911 0.8012911 0.9489573 0.9489573 1.1540943 1.1540943 1.2456936 1.2456936 1.2902639 1.2902639 1.3578863 1.3578863 1.3722703 1.3722703 1.4878842 1.4878842 1.5299100 1.5299100 1.6130479 1.6130479 1.6394011 1.6394011 1.6683467 1.6683467 1.7261923 1.7261923 1.7813292 1.7813292 1.8031106 1.8031106 1.8718859 1.8718859 1.9632469 1.9632469 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10683 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141224 -6.5141224 -6.5140661 -6.5140661 -6.5119874 -6.5119874 -6.5116751 -6.5116751 -6.5045722 -6.5045722 -6.5045231 -6.5045231 -5.7619135 -5.7619135 -3.3038359 -3.3038359 -3.2772157 -3.2772157 -3.2565101 -3.2565101 -1.5155010 -1.5155010 -1.5092699 -1.5092699 -1.5088273 -1.5088273 -1.5054080 -1.5054080 -1.5032249 -1.5032249 -1.5024103 -1.5024103 -1.5019994 -1.5019994 -1.5016188 -1.5016188 -1.4990644 -1.4990644 -1.4970041 -1.4970041 -0.2512583 -0.2512583 -0.0396210 -0.0396210 0.2219404 0.2219404 0.3705286 0.3705286 0.4606504 0.4606504 0.4928738 0.4928738 0.5105703 0.5105703 0.5389654 0.5389654 0.5545625 0.5545625 0.7247806 0.7247806 0.7837960 0.7837960 0.8012195 0.8012195 0.9497548 0.9497548 1.1543284 1.1543284 1.2459730 1.2459730 1.2896487 1.2896487 1.3580728 1.3580728 1.3726417 1.3726417 1.4874555 1.4874555 1.5297408 1.5297408 1.6135131 1.6135131 1.6393030 1.6393030 1.6679596 1.6679596 1.7259382 1.7259382 1.7812216 1.7812216 1.8029996 1.8029996 1.8713172 1.8713172 1.9630979 1.9630979 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10628 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141223 -6.5141223 -6.5140660 -6.5140660 -6.5119874 -6.5119874 -6.5116751 -6.5116751 -6.5045722 -6.5045722 -6.5045231 -6.5045231 -5.7619135 -5.7619135 -3.3038346 -3.3038346 -3.2772158 -3.2772158 -3.2565102 -3.2565102 -1.5155081 -1.5155081 -1.5092794 -1.5092794 -1.5088243 -1.5088243 -1.5054049 -1.5054049 -1.5032272 -1.5032272 -1.5024092 -1.5024092 -1.5019970 -1.5019970 -1.5016174 -1.5016174 -1.4990648 -1.4990648 -1.4970043 -1.4970043 -0.2513813 -0.2513813 -0.0397172 -0.0397172 0.2218239 0.2218239 0.3704384 0.3704384 0.4607075 0.4607075 0.4929884 0.4929884 0.5105344 0.5105344 0.5390471 0.5390471 0.5545295 0.5545295 0.7252218 0.7252218 0.7838691 0.7838691 0.8011482 0.8011482 0.9505517 0.9505517 1.1545590 1.1545590 1.2462388 1.2462388 1.2890501 1.2890501 1.3582444 1.3582444 1.3730276 1.3730276 1.4870216 1.4870216 1.5295745 1.5295745 1.6139671 1.6139671 1.6391929 1.6391929 1.6675988 1.6675988 1.7256848 1.7256848 1.7811151 1.7811151 1.8028878 1.8028878 1.8707556 1.8707556 1.9629444 1.9629444 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10573 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141222 -6.5141222 -6.5140658 -6.5140658 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045723 -6.5045723 -6.5045231 -6.5045231 -5.7619136 -5.7619136 -3.3038333 -3.3038333 -3.2772159 -3.2772159 -3.2565103 -3.2565103 -1.5155151 -1.5155151 -1.5092889 -1.5092889 -1.5088214 -1.5088214 -1.5054018 -1.5054018 -1.5032296 -1.5032296 -1.5024081 -1.5024081 -1.5019947 -1.5019947 -1.5016159 -1.5016159 -1.4990652 -1.4990652 -1.4970046 -1.4970046 -0.2515038 -0.2515038 -0.0398129 -0.0398129 0.2217080 0.2217080 0.3703486 0.3703486 0.4607645 0.4607645 0.4931022 0.4931022 0.5104984 0.5104984 0.5391279 0.5391279 0.5544964 0.5544964 0.7256607 0.7256607 0.7839454 0.7839454 0.8010773 0.8010773 0.9513478 0.9513478 1.1547861 1.1547861 1.2464902 1.2464902 1.2884695 1.2884695 1.3584018 1.3584018 1.3734272 1.3734272 1.4865825 1.4865825 1.5294111 1.5294111 1.6144086 1.6144086 1.6390712 1.6390712 1.6672651 1.6672651 1.7254321 1.7254321 1.7810096 1.7810096 1.8027750 1.8027750 1.8702010 1.8702010 1.9627862 1.9627862 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10518 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141221 -6.5141221 -6.5140656 -6.5140656 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045723 -6.5045723 -6.5045231 -6.5045231 -5.7619137 -5.7619137 -3.3038320 -3.3038320 -3.2772160 -3.2772160 -3.2565104 -3.2565104 -1.5155222 -1.5155222 -1.5092983 -1.5092983 -1.5088185 -1.5088185 -1.5053987 -1.5053987 -1.5032319 -1.5032319 -1.5024071 -1.5024071 -1.5019923 -1.5019923 -1.5016145 -1.5016145 -1.4990656 -1.4990656 -1.4970048 -1.4970048 -0.2516256 -0.2516256 -0.0399081 -0.0399081 0.2215927 0.2215927 0.3702591 0.3702591 0.4608213 0.4608213 0.4932154 0.4932154 0.5104625 0.5104625 0.5392079 0.5392079 0.5544634 0.5544634 0.7260972 0.7260972 0.7840249 0.7840249 0.8010067 0.8010067 0.9521432 0.9521432 1.1550098 1.1550098 1.2467258 1.2467258 1.2879078 1.2879078 1.3585459 1.3585459 1.3738396 1.3738396 1.4861383 1.4861383 1.5292508 1.5292508 1.6148362 1.6148362 1.6389384 1.6389384 1.6669594 1.6669594 1.7251799 1.7251799 1.7809051 1.7809051 1.8026612 1.8026612 1.8696537 1.8696537 1.9626232 1.9626232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10463 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141220 -6.5141220 -6.5140655 -6.5140655 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045723 -6.5045723 -6.5045231 -6.5045231 -5.7619138 -5.7619138 -3.3038307 -3.3038307 -3.2772162 -3.2772162 -3.2565105 -3.2565105 -1.5155291 -1.5155291 -1.5093077 -1.5093077 -1.5088155 -1.5088155 -1.5053957 -1.5053957 -1.5032342 -1.5032342 -1.5024060 -1.5024060 -1.5019899 -1.5019899 -1.5016130 -1.5016130 -1.4990660 -1.4990660 -1.4970050 -1.4970050 -0.2517468 -0.2517468 -0.0400029 -0.0400029 0.2214779 0.2214779 0.3701700 0.3701700 0.4608779 0.4608779 0.4933280 0.4933280 0.5104264 0.5104264 0.5392871 0.5392871 0.5544303 0.5544303 0.7265313 0.7265313 0.7841077 0.7841077 0.8009365 0.8009365 0.9529378 0.9529378 1.1552301 1.1552301 1.2469446 1.2469446 1.2873663 1.2873663 1.3586776 1.3586776 1.3742639 1.3742639 1.4856891 1.4856891 1.5290937 1.5290937 1.6152487 1.6152487 1.6387950 1.6387950 1.6666822 1.6666822 1.7249282 1.7249282 1.7808015 1.7808015 1.8025464 1.8025464 1.8691137 1.8691137 1.9624552 1.9624552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10407 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141218 -6.5141218 -6.5140653 -6.5140653 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045724 -6.5045724 -6.5045231 -6.5045231 -5.7619138 -5.7619138 -3.3038294 -3.3038294 -3.2772163 -3.2772163 -3.2565106 -3.2565106 -1.5155361 -1.5155361 -1.5093171 -1.5093171 -1.5088126 -1.5088126 -1.5053926 -1.5053926 -1.5032365 -1.5032365 -1.5024049 -1.5024049 -1.5019876 -1.5019876 -1.5016116 -1.5016116 -1.4990663 -1.4990663 -1.4970053 -1.4970053 -0.2518673 -0.2518673 -0.0400972 -0.0400972 0.2213637 0.2213637 0.3700814 0.3700814 0.4609343 0.4609343 0.4934398 0.4934398 0.5103904 0.5103904 0.5393654 0.5393654 0.5543973 0.5543973 0.7269629 0.7269629 0.7841937 0.7841937 0.8008666 0.8008666 0.9537316 0.9537316 1.1554470 1.1554470 1.2471452 1.2471452 1.2868463 1.2868463 1.3587976 1.3587976 1.3746991 1.3746991 1.4852350 1.4852350 1.5289400 1.5289400 1.6156442 1.6156442 1.6386423 1.6386423 1.6664340 1.6664340 1.7246768 1.7246768 1.7806990 1.7806990 1.8024306 1.8024306 1.8685812 1.8685812 1.9622823 1.9622823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10352 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141217 -6.5141217 -6.5140652 -6.5140652 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045724 -6.5045724 -6.5045232 -6.5045232 -5.7619139 -5.7619139 -3.3038282 -3.3038282 -3.2772164 -3.2772164 -3.2565107 -3.2565107 -1.5155430 -1.5155430 -1.5093265 -1.5093265 -1.5088097 -1.5088097 -1.5053896 -1.5053896 -1.5032389 -1.5032389 -1.5024039 -1.5024039 -1.5019852 -1.5019852 -1.5016101 -1.5016101 -1.4990667 -1.4990667 -1.4970055 -1.4970055 -0.2519872 -0.2519872 -0.0401911 -0.0401911 0.2212501 0.2212501 0.3699931 0.3699931 0.4609906 0.4609906 0.4935509 0.4935509 0.5103543 0.5103543 0.5394429 0.5394429 0.5543643 0.5543643 0.7273920 0.7273920 0.7842831 0.7842831 0.8007971 0.8007971 0.9545247 0.9545247 1.1556606 1.1556606 1.2473266 1.2473266 1.2863490 1.2863490 1.3589068 1.3589068 1.3751443 1.3751443 1.4847761 1.4847761 1.5287897 1.5287897 1.6160212 1.6160212 1.6384814 1.6384814 1.6662152 1.6662152 1.7244256 1.7244256 1.7805973 1.7805973 1.8023137 1.8023137 1.8680562 1.8680562 1.9621041 1.9621041 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10297 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141216 -6.5141216 -6.5140650 -6.5140650 -6.5119874 -6.5119874 -6.5116752 -6.5116752 -6.5045725 -6.5045725 -6.5045232 -6.5045232 -5.7619140 -5.7619140 -3.3038269 -3.3038269 -3.2772165 -3.2772165 -3.2565108 -3.2565108 -1.5155499 -1.5155499 -1.5093358 -1.5093358 -1.5088067 -1.5088067 -1.5053865 -1.5053865 -1.5032412 -1.5032412 -1.5024028 -1.5024028 -1.5019829 -1.5019829 -1.5016086 -1.5016086 -1.4990671 -1.4990671 -1.4970057 -1.4970057 -0.2521065 -0.2521065 -0.0402844 -0.0402844 0.2211371 0.2211371 0.3699052 0.3699052 0.4610466 0.4610466 0.4936614 0.4936614 0.5103182 0.5103182 0.5395197 0.5395197 0.5543314 0.5543314 0.7278184 0.7278184 0.7843759 0.7843759 0.8007280 0.8007280 0.9553169 0.9553169 1.1558709 1.1558709 1.2474873 1.2474873 1.2858757 1.2858757 1.3590059 1.3590059 1.3755987 1.3755987 1.4843126 1.4843126 1.5286430 1.5286430 1.6163775 1.6163775 1.6383141 1.6383141 1.6660259 1.6660259 1.7241746 1.7241746 1.7804967 1.7804967 1.8021957 1.8021957 1.8675389 1.8675389 1.9619207 1.9619207 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10242 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141215 -6.5141215 -6.5140649 -6.5140649 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045725 -6.5045725 -6.5045232 -6.5045232 -5.7619140 -5.7619140 -3.3038256 -3.3038256 -3.2772167 -3.2772167 -3.2565109 -3.2565109 -1.5155568 -1.5155568 -1.5093451 -1.5093451 -1.5088038 -1.5088038 -1.5053835 -1.5053835 -1.5032435 -1.5032435 -1.5024018 -1.5024018 -1.5019806 -1.5019806 -1.5016071 -1.5016071 -1.4990675 -1.4990675 -1.4970059 -1.4970059 -0.2522252 -0.2522252 -0.0403773 -0.0403773 0.2210246 0.2210246 0.3698176 0.3698176 0.4611024 0.4611024 0.4937712 0.4937712 0.5102820 0.5102820 0.5395956 0.5395956 0.5542984 0.5542984 0.7282420 0.7282420 0.7844722 0.7844722 0.8006592 0.8006592 0.9561082 0.9561082 1.1560779 1.1560779 1.2476261 1.2476261 1.2854277 1.2854277 1.3590959 1.3590959 1.3760613 1.3760613 1.4838444 1.4838444 1.5284999 1.5284999 1.6167112 1.6167112 1.6381424 1.6381424 1.6658662 1.6658662 1.7239236 1.7239236 1.7803970 1.7803970 1.8020766 1.8020766 1.8670293 1.8670293 1.9617318 1.9617318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10187 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141214 -6.5141214 -6.5140647 -6.5140647 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045725 -6.5045725 -6.5045232 -6.5045232 -5.7619141 -5.7619141 -3.3038244 -3.3038244 -3.2772168 -3.2772168 -3.2565110 -3.2565110 -1.5155636 -1.5155636 -1.5093543 -1.5093543 -1.5088009 -1.5088009 -1.5053805 -1.5053805 -1.5032458 -1.5032458 -1.5024008 -1.5024008 -1.5019782 -1.5019782 -1.5016056 -1.5016056 -1.4990678 -1.4990678 -1.4970062 -1.4970062 -0.2523432 -0.2523432 -0.0404697 -0.0404697 0.2209127 0.2209127 0.3697305 0.3697305 0.4611581 0.4611581 0.4938804 0.4938804 0.5102459 0.5102459 0.5396707 0.5396707 0.5542655 0.5542655 0.7286628 0.7286628 0.7845720 0.7845720 0.8005907 0.8005907 0.9568988 0.9568988 1.1562817 1.1562817 1.2477419 1.2477419 1.2850062 1.2850062 1.3591773 1.3591773 1.3765314 1.3765314 1.4833719 1.4833719 1.5283606 1.5283606 1.6170198 1.6170198 1.6379685 1.6379685 1.6657360 1.6657360 1.7236725 1.7236725 1.7802982 1.7802982 1.8019563 1.8019563 1.8665277 1.8665277 1.9615373 1.9615373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10132 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141212 -6.5141212 -6.5140646 -6.5140646 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045726 -6.5045726 -6.5045232 -6.5045232 -5.7619142 -5.7619142 -3.3038231 -3.3038231 -3.2772169 -3.2772169 -3.2565111 -3.2565111 -1.5155705 -1.5155705 -1.5093636 -1.5093636 -1.5087979 -1.5087979 -1.5053775 -1.5053775 -1.5032481 -1.5032481 -1.5023997 -1.5023997 -1.5019759 -1.5019759 -1.5016042 -1.5016042 -1.4990682 -1.4990682 -1.4970064 -1.4970064 -0.2524606 -0.2524606 -0.0405616 -0.0405616 0.2208014 0.2208014 0.3696438 0.3696438 0.4612136 0.4612136 0.4939889 0.4939889 0.5102097 0.5102097 0.5397450 0.5397450 0.5542326 0.5542326 0.7290807 0.7290807 0.7846753 0.7846753 0.8005227 0.8005227 0.9576884 0.9576884 1.1564823 1.1564823 1.2478334 1.2478334 1.2846125 1.2846125 1.3592509 1.3592509 1.3770082 1.3770082 1.4828951 1.4828951 1.5282250 1.5282250 1.6173011 1.6173011 1.6377950 1.6377950 1.6656349 1.6656349 1.7234212 1.7234212 1.7802004 1.7802004 1.8018348 1.8018348 1.8660340 1.8660340 1.9613371 1.9613371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.10077 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141211 -6.5140645 -6.5140645 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045726 -6.5045726 -6.5045232 -6.5045232 -5.7619143 -5.7619143 -3.3038219 -3.3038219 -3.2772170 -3.2772170 -3.2565112 -3.2565112 -1.5155772 -1.5155772 -1.5093727 -1.5093727 -1.5087950 -1.5087950 -1.5053745 -1.5053745 -1.5032504 -1.5032504 -1.5023987 -1.5023987 -1.5019737 -1.5019737 -1.5016026 -1.5016026 -1.4990686 -1.4990686 -1.4970066 -1.4970066 -0.2525774 -0.2525774 -0.0406531 -0.0406531 0.2206907 0.2206907 0.3695574 0.3695574 0.4612688 0.4612688 0.4940967 0.4940967 0.5101736 0.5101736 0.5398185 0.5398185 0.5541998 0.5541998 0.7294957 0.7294957 0.7847822 0.7847822 0.8004550 0.8004550 0.9584771 0.9584771 1.1566797 1.1566797 1.2478993 1.2478993 1.2842477 1.2842477 1.3593174 1.3593174 1.3774910 1.3774910 1.4824141 1.4824141 1.5280934 1.5280934 1.6175524 1.6175524 1.6376249 1.6376249 1.6655627 1.6655627 1.7231696 1.7231696 1.7801034 1.7801034 1.8017120 1.8017120 1.8655484 1.8655484 1.9611310 1.9611310 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.10022 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141210 -6.5141210 -6.5140643 -6.5140643 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045726 -6.5045726 -6.5045232 -6.5045232 -5.7619143 -5.7619143 -3.3038207 -3.3038207 -3.2772171 -3.2772171 -3.2565113 -3.2565113 -1.5155840 -1.5155840 -1.5093819 -1.5093819 -1.5087921 -1.5087921 -1.5053716 -1.5053716 -1.5032527 -1.5032527 -1.5023977 -1.5023977 -1.5019714 -1.5019714 -1.5016011 -1.5016011 -1.4990689 -1.4990689 -1.4970068 -1.4970068 -0.2526936 -0.2526936 -0.0407440 -0.0407440 0.2205805 0.2205805 0.3694715 0.3694715 0.4613239 0.4613239 0.4942039 0.4942039 0.5101374 0.5101374 0.5398912 0.5398912 0.5541670 0.5541670 0.7299076 0.7299076 0.7848928 0.7848928 0.8003876 0.8003876 0.9592648 0.9592648 1.1568740 1.1568740 1.2479387 1.2479387 1.2839129 1.2839129 1.3593773 1.3593773 1.3779790 1.3779790 1.4819290 1.4819290 1.5279657 1.5279657 1.6177710 1.6177710 1.6374611 1.6374611 1.6655187 1.6655187 1.7229177 1.7229177 1.7800074 1.7800074 1.8015880 1.8015880 1.8650711 1.8650711 1.9609189 1.9609189 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.09967 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141209 -6.5141209 -6.5140642 -6.5140642 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045727 -6.5045727 -6.5045232 -6.5045232 -5.7619144 -5.7619144 -3.3038194 -3.3038194 -3.2772172 -3.2772172 -3.2565114 -3.2565114 -1.5155907 -1.5155907 -1.5093910 -1.5093910 -1.5087891 -1.5087891 -1.5053686 -1.5053686 -1.5032549 -1.5032549 -1.5023967 -1.5023967 -1.5019691 -1.5019691 -1.5015996 -1.5015996 -1.4990693 -1.4990693 -1.4970070 -1.4970070 -0.2528091 -0.2528091 -0.0408345 -0.0408345 0.2204709 0.2204709 0.3693859 0.3693859 0.4613788 0.4613788 0.4943104 0.4943104 0.5101012 0.5101012 0.5399631 0.5399631 0.5541342 0.5541342 0.7303164 0.7303164 0.7850071 0.7850071 0.8003206 0.8003206 0.9600516 0.9600516 1.1570651 1.1570651 1.2479506 1.2479506 1.2836091 1.2836091 1.3594313 1.3594313 1.3784716 1.3784716 1.4814401 1.4814401 1.5278420 1.5278420 1.6179542 1.6179542 1.6373071 1.6373071 1.6655024 1.6655024 1.7226654 1.7226654 1.7799122 1.7799122 1.8014627 1.8014627 1.8646020 1.8646020 1.9607006 1.9607006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09912 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141208 -6.5140640 -6.5140640 -6.5119875 -6.5119875 -6.5116753 -6.5116753 -6.5045727 -6.5045727 -6.5045232 -6.5045232 -5.7619145 -5.7619145 -3.3038182 -3.3038182 -3.2772174 -3.2772174 -3.2565115 -3.2565115 -1.5155974 -1.5155974 -1.5094001 -1.5094001 -1.5087862 -1.5087862 -1.5053657 -1.5053657 -1.5032572 -1.5032572 -1.5023957 -1.5023957 -1.5019668 -1.5019668 -1.5015981 -1.5015981 -1.4990696 -1.4990696 -1.4970072 -1.4970072 -0.2529240 -0.2529240 -0.0409246 -0.0409246 0.2203619 0.2203619 0.3693008 0.3693008 0.4614335 0.4614335 0.4944162 0.4944162 0.5100650 0.5100650 0.5400342 0.5400342 0.5541015 0.5541015 0.7307220 0.7307220 0.7851250 0.7851250 0.8002540 0.8002540 0.9608374 0.9608374 1.1572532 1.1572532 1.2479340 1.2479340 1.2833373 1.2833373 1.3594798 1.3594798 1.3789682 1.3789682 1.4809475 1.4809475 1.5277223 1.5277223 1.6180993 1.6180993 1.6371659 1.6371659 1.6655130 1.6655130 1.7224126 1.7224126 1.7798179 1.7798179 1.8013361 1.8013361 1.8641413 1.8641413 1.9604760 1.9604760 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09857 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141207 -6.5141207 -6.5140639 -6.5140639 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045727 -6.5045727 -6.5045232 -6.5045232 -5.7619145 -5.7619145 -3.3038170 -3.3038170 -3.2772175 -3.2772175 -3.2565116 -3.2565116 -1.5156040 -1.5156040 -1.5094091 -1.5094091 -1.5087833 -1.5087833 -1.5053627 -1.5053627 -1.5032595 -1.5032595 -1.5023947 -1.5023947 -1.5019646 -1.5019646 -1.5015966 -1.5015966 -1.4990700 -1.4990700 -1.4970074 -1.4970074 -0.2530382 -0.2530382 -0.0410141 -0.0410141 0.2202535 0.2202535 0.3692160 0.3692160 0.4614880 0.4614880 0.4945215 0.4945215 0.5100289 0.5100289 0.5401045 0.5401045 0.5540688 0.5540688 0.7311243 0.7311243 0.7852468 0.7852468 0.8001878 0.8001878 0.9616222 0.9616222 1.1574382 1.1574382 1.2478882 1.2478882 1.2830980 1.2830980 1.3595234 1.3595234 1.3794681 1.3794681 1.4804513 1.4804513 1.5276067 1.5276067 1.6182038 1.6182038 1.6370410 1.6370410 1.6655499 1.6655499 1.7221592 1.7221592 1.7797245 1.7797245 1.8012082 1.8012082 1.8636890 1.8636890 1.9602449 1.9602449 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09802 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141206 -6.5141206 -6.5140637 -6.5140637 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045728 -6.5045728 -6.5045232 -6.5045232 -5.7619146 -5.7619146 -3.3038158 -3.3038158 -3.2772176 -3.2772176 -3.2565117 -3.2565117 -1.5156107 -1.5156107 -1.5094181 -1.5094181 -1.5087804 -1.5087804 -1.5053598 -1.5053598 -1.5032618 -1.5032618 -1.5023937 -1.5023937 -1.5019623 -1.5019623 -1.5015951 -1.5015951 -1.4990703 -1.4990703 -1.4970076 -1.4970076 -0.2531518 -0.2531518 -0.0411032 -0.0411032 0.2201457 0.2201457 0.3691317 0.3691317 0.4615423 0.4615423 0.4946260 0.4946260 0.5099927 0.5099927 0.5401740 0.5401740 0.5540361 0.5540361 0.7315233 0.7315233 0.7853724 0.7853724 0.8001219 0.8001219 0.9624060 0.9624060 1.1576202 1.1576202 1.2478126 1.2478126 1.2828921 1.2828921 1.3595626 1.3595626 1.3799710 1.3799710 1.4799517 1.4799517 1.5274953 1.5274953 1.6182651 1.6182651 1.6369354 1.6369354 1.6656121 1.6656121 1.7219052 1.7219052 1.7796320 1.7796320 1.8010789 1.8010789 1.8632454 1.8632454 1.9600072 1.9600072 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09747 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141204 -6.5141204 -6.5140636 -6.5140636 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045728 -6.5045728 -6.5045232 -6.5045232 -5.7619147 -5.7619147 -3.3038146 -3.3038146 -3.2772177 -3.2772177 -3.2565118 -3.2565118 -1.5156173 -1.5156173 -1.5094271 -1.5094271 -1.5087775 -1.5087775 -1.5053569 -1.5053569 -1.5032640 -1.5032640 -1.5023927 -1.5023927 -1.5019601 -1.5019601 -1.5015935 -1.5015935 -1.4990707 -1.4990707 -1.4970078 -1.4970078 -0.2532648 -0.2532648 -0.0411917 -0.0411917 0.2200384 0.2200384 0.3690477 0.3690477 0.4615964 0.4615964 0.4947300 0.4947300 0.5099565 0.5099565 0.5402428 0.5402428 0.5540035 0.5540035 0.7319188 0.7319188 0.7855019 0.7855019 0.8000564 0.8000564 0.9631887 0.9631887 1.1577993 1.1577993 1.2477068 1.2477068 1.2827198 1.2827198 1.3595976 1.3595976 1.3804762 1.3804762 1.4794488 1.4794488 1.5273881 1.5273881 1.6182812 1.6182812 1.6368520 1.6368520 1.6656989 1.6656989 1.7216504 1.7216504 1.7795403 1.7795403 1.8009482 1.8009482 1.8628104 1.8628104 1.9597626 1.9597626 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09692 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141203 -6.5141203 -6.5140634 -6.5140634 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045728 -6.5045728 -6.5045232 -6.5045232 -5.7619147 -5.7619147 -3.3038134 -3.3038134 -3.2772178 -3.2772178 -3.2565119 -3.2565119 -1.5156238 -1.5156238 -1.5094360 -1.5094360 -1.5087746 -1.5087746 -1.5053540 -1.5053540 -1.5032663 -1.5032663 -1.5023917 -1.5023917 -1.5019579 -1.5019579 -1.5015920 -1.5015920 -1.4990710 -1.4990710 -1.4970080 -1.4970080 -0.2533772 -0.2533772 -0.0412798 -0.0412798 0.2199317 0.2199317 0.3689641 0.3689641 0.4616503 0.4616503 0.4948333 0.4948333 0.5099204 0.5099204 0.5403108 0.5403108 0.5539710 0.5539710 0.7323108 0.7323108 0.7856352 0.7856352 0.7999913 0.7999913 0.9639704 0.9639704 1.1579753 1.1579753 1.2475706 1.2475706 1.2825814 1.2825814 1.3596290 1.3596290 1.3809832 1.3809832 1.4789429 1.4789429 1.5272850 1.5272850 1.6182505 1.6182505 1.6367931 1.6367931 1.6658094 1.6658094 1.7213948 1.7213948 1.7794495 1.7794495 1.8008162 1.8008162 1.8623842 1.8623842 1.9595111 1.9595111 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09637 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141202 -6.5141202 -6.5140633 -6.5140633 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045729 -6.5045729 -6.5045232 -6.5045232 -5.7619148 -5.7619148 -3.3038122 -3.3038122 -3.2772179 -3.2772179 -3.2565120 -3.2565120 -1.5156303 -1.5156303 -1.5094449 -1.5094449 -1.5087717 -1.5087717 -1.5053511 -1.5053511 -1.5032685 -1.5032685 -1.5023907 -1.5023907 -1.5019557 -1.5019557 -1.5015905 -1.5015905 -1.4990713 -1.4990713 -1.4970082 -1.4970082 -0.2534889 -0.2534889 -0.0413674 -0.0413674 0.2198256 0.2198256 0.3688810 0.3688810 0.4617040 0.4617040 0.4949359 0.4949359 0.5098842 0.5098842 0.5403780 0.5403780 0.5539385 0.5539385 0.7326993 0.7326993 0.7857725 0.7857725 0.7999265 0.7999265 0.9647509 0.9647509 1.1581485 1.1581485 1.2474038 1.2474038 1.2824770 1.2824770 1.3596571 1.3596571 1.3814918 1.3814918 1.4784340 1.4784340 1.5271862 1.5271862 1.6181718 1.6181718 1.6367609 1.6367609 1.6659427 1.6659427 1.7211385 1.7211385 1.7793594 1.7793594 1.8006827 1.8006827 1.8619668 1.8619668 1.9592524 1.9592524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09581 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141201 -6.5140632 -6.5140632 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045729 -6.5045729 -6.5045232 -6.5045232 -5.7619149 -5.7619149 -3.3038110 -3.3038110 -3.2772180 -3.2772180 -3.2565121 -3.2565121 -1.5156368 -1.5156368 -1.5094537 -1.5094537 -1.5087688 -1.5087688 -1.5053482 -1.5053482 -1.5032707 -1.5032707 -1.5023898 -1.5023898 -1.5019535 -1.5019535 -1.5015889 -1.5015889 -1.4990717 -1.4990717 -1.4970084 -1.4970084 -0.2536000 -0.2536000 -0.0414546 -0.0414546 0.2197201 0.2197201 0.3687983 0.3687983 0.4617575 0.4617575 0.4950380 0.4950380 0.5098481 0.5098481 0.5404445 0.5404445 0.5539061 0.5539061 0.7330842 0.7330842 0.7859138 0.7859138 0.7998622 0.7998622 0.9655303 0.9655303 1.1583188 1.1583188 1.2472067 1.2472067 1.2824064 1.2824064 1.3596822 1.3596822 1.3820013 1.3820013 1.4779224 1.4779224 1.5270916 1.5270916 1.6180445 1.6180445 1.6367565 1.6367565 1.6660978 1.6660978 1.7208812 1.7208812 1.7792702 1.7792702 1.8005478 1.8005478 1.8615583 1.8615583 1.9589863 1.9589863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09526 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141200 -6.5141200 -6.5140630 -6.5140630 -6.5119875 -6.5119875 -6.5116754 -6.5116754 -6.5045729 -6.5045729 -6.5045232 -6.5045232 -5.7619149 -5.7619149 -3.3038098 -3.3038098 -3.2772182 -3.2772182 -3.2565122 -3.2565122 -1.5156433 -1.5156433 -1.5094625 -1.5094625 -1.5087659 -1.5087659 -1.5053453 -1.5053453 -1.5032730 -1.5032730 -1.5023888 -1.5023888 -1.5019513 -1.5019513 -1.5015874 -1.5015874 -1.4990720 -1.4990720 -1.4970086 -1.4970086 -0.2537105 -0.2537105 -0.0415412 -0.0415412 0.2196152 0.2196152 0.3687159 0.3687159 0.4618108 0.4618108 0.4951394 0.4951394 0.5098120 0.5098120 0.5405101 0.5405101 0.5538737 0.5538737 0.7334653 0.7334653 0.7860591 0.7860591 0.7997982 0.7997982 0.9663086 0.9663086 1.1584862 1.1584862 1.2469795 1.2469795 1.2823694 1.2823694 1.3597046 1.3597046 1.3825115 1.3825115 1.4774083 1.4774083 1.5270013 1.5270013 1.6178686 1.6178686 1.6367809 1.6367809 1.6662740 1.6662740 1.7206229 1.7206229 1.7791818 1.7791818 1.8004115 1.8004115 1.8611588 1.8611588 1.9587129 1.9587129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09471 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141199 -6.5141199 -6.5140629 -6.5140629 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045730 -6.5045730 -6.5045232 -6.5045232 -5.7619150 -5.7619150 -3.3038086 -3.3038086 -3.2772183 -3.2772183 -3.2565123 -3.2565123 -1.5156497 -1.5156497 -1.5094713 -1.5094713 -1.5087631 -1.5087631 -1.5053425 -1.5053425 -1.5032752 -1.5032752 -1.5023878 -1.5023878 -1.5019491 -1.5019491 -1.5015858 -1.5015858 -1.4990723 -1.4990723 -1.4970088 -1.4970088 -0.2538203 -0.2538203 -0.0416274 -0.0416274 0.2195108 0.2195108 0.3686340 0.3686340 0.4618639 0.4618639 0.4952401 0.4952401 0.5097760 0.5097760 0.5405751 0.5405751 0.5538414 0.5538414 0.7338427 0.7338427 0.7862084 0.7862084 0.7997346 0.7997346 0.9670856 0.9670856 1.1586508 1.1586508 1.2467227 1.2467227 1.2823653 1.2823653 1.3597246 1.3597246 1.3830219 1.3830219 1.4768918 1.4768918 1.5269152 1.5269152 1.6176447 1.6176447 1.6368341 1.6368341 1.6664704 1.6664704 1.7203637 1.7203637 1.7790943 1.7790943 1.8002737 1.8002737 1.8607684 1.8607684 1.9584317 1.9584317 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09416 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141198 -6.5141198 -6.5140627 -6.5140627 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045730 -6.5045730 -6.5045232 -6.5045232 -5.7619151 -5.7619151 -3.3038075 -3.3038075 -3.2772184 -3.2772184 -3.2565124 -3.2565124 -1.5156561 -1.5156561 -1.5094800 -1.5094800 -1.5087602 -1.5087602 -1.5053396 -1.5053396 -1.5032774 -1.5032774 -1.5023869 -1.5023869 -1.5019470 -1.5019470 -1.5015842 -1.5015842 -1.4990726 -1.4990726 -1.4970090 -1.4970090 -0.2539295 -0.2539295 -0.0417131 -0.0417131 0.2194071 0.2194071 0.3685525 0.3685525 0.4619168 0.4619168 0.4953403 0.4953403 0.5097399 0.5097399 0.5406392 0.5406392 0.5538092 0.5538092 0.7342163 0.7342163 0.7863619 0.7863619 0.7996714 0.7996714 0.9678615 0.9678615 1.1588127 1.1588127 1.2464369 1.2464369 1.2823937 1.2823937 1.3597425 1.3597425 1.3835323 1.3835323 1.4763732 1.4763732 1.5268333 1.5268333 1.6173740 1.6173740 1.6369156 1.6369156 1.6666862 1.6666862 1.7201034 1.7201034 1.7790075 1.7790075 1.8001345 1.8001345 1.8603871 1.8603871 1.9581428 1.9581428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09361 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141197 -6.5140626 -6.5140626 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045730 -6.5045730 -6.5045232 -6.5045232 -5.7619151 -5.7619151 -3.3038063 -3.3038063 -3.2772185 -3.2772185 -3.2565125 -3.2565125 -1.5156625 -1.5156625 -1.5094887 -1.5094887 -1.5087574 -1.5087574 -1.5053368 -1.5053368 -1.5032796 -1.5032796 -1.5023859 -1.5023859 -1.5019448 -1.5019448 -1.5015827 -1.5015827 -1.4990730 -1.4990730 -1.4970091 -1.4970091 -0.2540381 -0.2540381 -0.0417983 -0.0417983 0.2193039 0.2193039 0.3684714 0.3684714 0.4619695 0.4619695 0.4954398 0.4954398 0.5097039 0.5097039 0.5407027 0.5407027 0.5537770 0.5537770 0.7345859 0.7345859 0.7865194 0.7865194 0.7996085 0.7996085 0.9686361 0.9686361 1.1589718 1.1589718 1.2461229 1.2461229 1.2824536 1.2824536 1.3597585 1.3597585 1.3840422 1.3840422 1.4758525 1.4758525 1.5267558 1.5267558 1.6170582 1.6170582 1.6370247 1.6370247 1.6669205 1.6669205 1.7198421 1.7198421 1.7789214 1.7789214 1.7999938 1.7999938 1.8600150 1.8600150 1.9578458 1.9578458 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09306 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141196 -6.5141196 -6.5140625 -6.5140625 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045731 -6.5045731 -6.5045233 -6.5045233 -5.7619152 -5.7619152 -3.3038051 -3.3038051 -3.2772186 -3.2772186 -3.2565125 -3.2565125 -1.5156688 -1.5156688 -1.5094973 -1.5094973 -1.5087545 -1.5087545 -1.5053340 -1.5053340 -1.5032818 -1.5032818 -1.5023850 -1.5023850 -1.5019427 -1.5019427 -1.5015811 -1.5015811 -1.4990733 -1.4990733 -1.4970093 -1.4970093 -0.2541461 -0.2541461 -0.0418831 -0.0418831 0.2192013 0.2192013 0.3683907 0.3683907 0.4620219 0.4620219 0.4955387 0.4955387 0.5096680 0.5096680 0.5407653 0.5407653 0.5537449 0.5537449 0.7349516 0.7349516 0.7866811 0.7866811 0.7995461 0.7995461 0.9694095 0.9694095 1.1591281 1.1591281 1.2457817 1.2457817 1.2825442 1.2825442 1.3597727 1.3597727 1.3845515 1.3845515 1.4753301 1.4753301 1.5266825 1.5266825 1.6166993 1.6166993 1.6371599 1.6371599 1.6671725 1.6671725 1.7195796 1.7195796 1.7788362 1.7788362 1.7998517 1.7998517 1.8596522 1.8596522 1.9575407 1.9575407 1.9998653 1.9998653 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09251 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141195 -6.5141195 -6.5140623 -6.5140623 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045731 -6.5045731 -6.5045233 -6.5045233 -5.7619153 -5.7619153 -3.3038040 -3.3038040 -3.2772187 -3.2772187 -3.2565126 -3.2565126 -1.5156752 -1.5156752 -1.5095059 -1.5095059 -1.5087517 -1.5087517 -1.5053312 -1.5053312 -1.5032840 -1.5032840 -1.5023841 -1.5023841 -1.5019405 -1.5019405 -1.5015796 -1.5015796 -1.4990736 -1.4990736 -1.4970095 -1.4970095 -0.2542534 -0.2542534 -0.0419673 -0.0419673 0.2190992 0.2190992 0.3683104 0.3683104 0.4620742 0.4620742 0.4956370 0.4956370 0.5096320 0.5096320 0.5408273 0.5408273 0.5537128 0.5537128 0.7353133 0.7353133 0.7868469 0.7868469 0.7994841 0.7994841 0.9701816 0.9701816 1.1592818 1.1592818 1.2454142 1.2454142 1.2826645 1.2826645 1.3597855 1.3597855 1.3850597 1.3850597 1.4748060 1.4748060 1.5266134 1.5266134 1.6162995 1.6162995 1.6373195 1.6373195 1.6674416 1.6674416 1.7193161 1.7193161 1.7787517 1.7787517 1.7997082 1.7997082 1.8592987 1.8592987 1.9572274 1.9572274 1.9993230 1.9993230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09196 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141193 -6.5141193 -6.5140622 -6.5140622 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045731 -6.5045731 -6.5045233 -6.5045233 -5.7619153 -5.7619153 -3.3038028 -3.3038028 -3.2772188 -3.2772188 -3.2565127 -3.2565127 -1.5156814 -1.5156814 -1.5095144 -1.5095144 -1.5087489 -1.5087489 -1.5053284 -1.5053284 -1.5032862 -1.5032862 -1.5023832 -1.5023832 -1.5019384 -1.5019384 -1.5015780 -1.5015780 -1.4990739 -1.4990739 -1.4970097 -1.4970097 -0.2543601 -0.2543601 -0.0420511 -0.0420511 0.2189978 0.2189978 0.3682306 0.3682306 0.4621263 0.4621263 0.4957347 0.4957347 0.5095961 0.5095961 0.5408885 0.5408885 0.5536809 0.5536809 0.7356709 0.7356709 0.7870169 0.7870169 0.7994224 0.7994224 0.9709524 0.9709524 1.1594328 1.1594328 1.2450216 1.2450216 1.2828132 1.2828132 1.3597970 1.3597970 1.3855666 1.3855666 1.4742805 1.4742805 1.5265486 1.5265486 1.6158614 1.6158614 1.6375017 1.6375017 1.6677271 1.6677271 1.7190513 1.7190513 1.7786680 1.7786680 1.7995632 1.7995632 1.8589545 1.8589545 1.9569055 1.9569055 1.9987823 1.9987823 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09141 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141192 -6.5141192 -6.5140621 -6.5140621 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045732 -6.5045732 -6.5045233 -6.5045233 -5.7619154 -5.7619154 -3.3038017 -3.3038017 -3.2772189 -3.2772189 -3.2565128 -3.2565128 -1.5156877 -1.5156877 -1.5095229 -1.5095229 -1.5087461 -1.5087461 -1.5053256 -1.5053256 -1.5032884 -1.5032884 -1.5023823 -1.5023823 -1.5019363 -1.5019363 -1.5015764 -1.5015764 -1.4990742 -1.4990742 -1.4970098 -1.4970098 -0.2544661 -0.2544661 -0.0421344 -0.0421344 0.2188969 0.2188969 0.3681511 0.3681511 0.4621781 0.4621781 0.4958317 0.4958317 0.5095603 0.5095603 0.5409489 0.5409489 0.5536490 0.5536490 0.7360243 0.7360243 0.7871912 0.7871912 0.7993612 0.7993612 0.9717219 0.9717219 1.1595812 1.1595812 1.2446049 1.2446049 1.2829893 1.2829893 1.3598074 1.3598074 1.3860719 1.3860719 1.4737539 1.4737539 1.5264880 1.5264880 1.6153876 1.6153876 1.6377044 1.6377044 1.6680281 1.6680281 1.7187854 1.7187854 1.7785850 1.7785850 1.7994168 1.7994168 1.8586198 1.8586198 1.9565750 1.9565750 1.9982437 1.9982437 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09086 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141191 -6.5141191 -6.5140619 -6.5140619 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045732 -6.5045732 -6.5045233 -6.5045233 -5.7619155 -5.7619155 -3.3038006 -3.3038006 -3.2772190 -3.2772190 -3.2565129 -3.2565129 -1.5156939 -1.5156939 -1.5095314 -1.5095314 -1.5087433 -1.5087433 -1.5053228 -1.5053228 -1.5032905 -1.5032905 -1.5023814 -1.5023814 -1.5019342 -1.5019342 -1.5015748 -1.5015748 -1.4990745 -1.4990745 -1.4970100 -1.4970100 -0.2545715 -0.2545715 -0.0422172 -0.0422172 0.2187967 0.2187967 0.3680721 0.3680721 0.4622298 0.4622298 0.4959282 0.4959282 0.5095245 0.5095245 0.5410086 0.5410086 0.5536172 0.5536172 0.7363736 0.7363736 0.7873696 0.7873696 0.7993004 0.7993004 0.9724900 0.9724900 1.1597270 1.1597270 1.2441655 1.2441655 1.2831915 1.2831915 1.3598168 1.3598168 1.3865755 1.3865755 1.4732262 1.4732262 1.5264315 1.5264315 1.6148808 1.6148808 1.6379256 1.6379256 1.6683442 1.6683442 1.7185182 1.7185182 1.7785027 1.7785027 1.7992689 1.7992689 1.8582945 1.8582945 1.9562358 1.9562358 1.9977075 1.9977075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.09031 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141190 -6.5141190 -6.5140618 -6.5140618 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045732 -6.5045732 -6.5045233 -6.5045233 -5.7619155 -5.7619155 -3.3037994 -3.3037994 -3.2772191 -3.2772191 -3.2565130 -3.2565130 -1.5157000 -1.5157000 -1.5095398 -1.5095398 -1.5087405 -1.5087405 -1.5053200 -1.5053200 -1.5032927 -1.5032927 -1.5023805 -1.5023805 -1.5019321 -1.5019321 -1.5015733 -1.5015733 -1.4990748 -1.4990748 -1.4970101 -1.4970101 -0.2546763 -0.2546763 -0.0422995 -0.0422995 0.2186970 0.2186970 0.3679935 0.3679935 0.4622812 0.4622812 0.4960240 0.4960240 0.5094888 0.5094888 0.5410676 0.5410676 0.5535855 0.5535855 0.7367187 0.7367187 0.7875523 0.7875523 0.7992400 0.7992400 0.9732567 0.9732567 1.1598703 1.1598703 1.2437045 1.2437045 1.2834187 1.2834187 1.3598254 1.3598254 1.3870769 1.3870769 1.4726978 1.4726978 1.5263793 1.5263793 1.6143434 1.6143434 1.6381632 1.6381632 1.6686747 1.6686747 1.7182499 1.7182499 1.7784211 1.7784211 1.7991197 1.7991197 1.8579787 1.8579787 1.9558876 1.9558876 1.9971740 1.9971740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08976 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141189 -6.5141189 -6.5140617 -6.5140617 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045733 -6.5045733 -6.5045233 -6.5045233 -5.7619156 -5.7619156 -3.3037983 -3.3037983 -3.2772192 -3.2772192 -3.2565131 -3.2565131 -1.5157062 -1.5157062 -1.5095481 -1.5095481 -1.5087377 -1.5087377 -1.5053173 -1.5053173 -1.5032949 -1.5032949 -1.5023796 -1.5023796 -1.5019300 -1.5019300 -1.5015717 -1.5015717 -1.4990751 -1.4990751 -1.4970103 -1.4970103 -0.2547805 -0.2547805 -0.0423813 -0.0423813 0.2185979 0.2185979 0.3679154 0.3679154 0.4623325 0.4623325 0.4961193 0.4961193 0.5094531 0.5094531 0.5411259 0.5411259 0.5535538 0.5535538 0.7370595 0.7370595 0.7877393 0.7877393 0.7991800 0.7991800 0.9740220 0.9740220 1.1600110 1.1600110 1.2432231 1.2432231 1.2836694 1.2836694 1.3598334 1.3598334 1.3875760 1.3875760 1.4721687 1.4721687 1.5263312 1.5263312 1.6137780 1.6137780 1.6384152 1.6384152 1.6690191 1.6690191 1.7179803 1.7179803 1.7783403 1.7783403 1.7989691 1.7989691 1.8576725 1.8576725 1.9555304 1.9555304 1.9966435 1.9966435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.08921 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141188 -6.5141188 -6.5140615 -6.5140615 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045733 -6.5045733 -6.5045233 -6.5045233 -5.7619156 -5.7619156 -3.3037972 -3.3037972 -3.2772194 -3.2772194 -3.2565132 -3.2565132 -1.5157123 -1.5157123 -1.5095565 -1.5095565 -1.5087350 -1.5087350 -1.5053145 -1.5053145 -1.5032970 -1.5032970 -1.5023787 -1.5023787 -1.5019279 -1.5019279 -1.5015701 -1.5015701 -1.4990754 -1.4990754 -1.4970105 -1.4970105 -0.2548840 -0.2548840 -0.0424627 -0.0424627 0.2184994 0.2184994 0.3678376 0.3678376 0.4623835 0.4623835 0.4962139 0.4962139 0.5094174 0.5094174 0.5411835 0.5411835 0.5535223 0.5535223 0.7373959 0.7373959 0.7879304 0.7879304 0.7991204 0.7991204 0.9747858 0.9747858 1.1601492 1.1601492 1.2427226 1.2427226 1.2839426 1.2839426 1.3598408 1.3598408 1.3880726 1.3880726 1.4716393 1.4716393 1.5262872 1.5262872 1.6131868 1.6131868 1.6386798 1.6386798 1.6693766 1.6693766 1.7177096 1.7177096 1.7782602 1.7782602 1.7988171 1.7988171 1.8573758 1.8573758 1.9551640 1.9551640 1.9961163 1.9961163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08866 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141187 -6.5141187 -6.5140614 -6.5140614 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045733 -6.5045733 -6.5045233 -6.5045233 -5.7619157 -5.7619157 -3.3037961 -3.3037961 -3.2772195 -3.2772195 -3.2565133 -3.2565133 -1.5157184 -1.5157184 -1.5095647 -1.5095647 -1.5087322 -1.5087322 -1.5053118 -1.5053118 -1.5032991 -1.5032991 -1.5023778 -1.5023778 -1.5019258 -1.5019258 -1.5015685 -1.5015685 -1.4990756 -1.4990756 -1.4970106 -1.4970106 -0.2549869 -0.2549869 -0.0425435 -0.0425435 0.2184015 0.2184015 0.3677603 0.3677603 0.4624343 0.4624343 0.4963079 0.4963079 0.5093819 0.5093819 0.5412403 0.5412403 0.5534908 0.5534908 0.7377280 0.7377280 0.7881259 0.7881259 0.7990612 0.7990612 0.9755482 0.9755482 1.1602850 1.1602850 1.2422042 1.2422042 1.2842369 1.2842369 1.3598477 1.3598477 1.3885664 1.3885664 1.4711097 1.4711097 1.5262472 1.5262472 1.6125723 1.6125723 1.6389551 1.6389551 1.6697469 1.6697469 1.7174376 1.7174376 1.7781807 1.7781807 1.7986639 1.7986639 1.8570887 1.8570887 1.9547883 1.9547883 1.9955927 1.9955927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08811 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141186 -6.5141186 -6.5140613 -6.5140613 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045734 -6.5045734 -6.5045233 -6.5045233 -5.7619158 -5.7619158 -3.3037950 -3.3037950 -3.2772196 -3.2772196 -3.2565134 -3.2565134 -1.5157244 -1.5157244 -1.5095730 -1.5095730 -1.5087295 -1.5087295 -1.5053091 -1.5053091 -1.5033013 -1.5033013 -1.5023769 -1.5023769 -1.5019238 -1.5019238 -1.5015669 -1.5015669 -1.4990759 -1.4990759 -1.4970108 -1.4970108 -0.2550892 -0.2550892 -0.0426239 -0.0426239 0.2183041 0.2183041 0.3676834 0.3676834 0.4624849 0.4624849 0.4964013 0.4964013 0.5093463 0.5093463 0.5412965 0.5412965 0.5534595 0.5534595 0.7380556 0.7380556 0.7883256 0.7883256 0.7990025 0.7990025 0.9763091 0.9763091 1.1604183 1.1604183 1.2416690 1.2416690 1.2845511 1.2845511 1.3598544 1.3598544 1.3890573 1.3890573 1.4705802 1.4705802 1.5262113 1.5262113 1.6119363 1.6119363 1.6392394 1.6392394 1.6701295 1.6701295 1.7171645 1.7171645 1.7781019 1.7781019 1.7985093 1.7985093 1.8568112 1.8568112 1.9544031 1.9544031 1.9950731 1.9950731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08756 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141185 -6.5141185 -6.5140611 -6.5140611 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045734 -6.5045734 -6.5045233 -6.5045233 -5.7619158 -5.7619158 -3.3037939 -3.3037939 -3.2772197 -3.2772197 -3.2565134 -3.2565134 -1.5157304 -1.5157304 -1.5095812 -1.5095812 -1.5087267 -1.5087267 -1.5053064 -1.5053064 -1.5033034 -1.5033034 -1.5023761 -1.5023761 -1.5019217 -1.5019217 -1.5015653 -1.5015653 -1.4990762 -1.4990762 -1.4970109 -1.4970109 -0.2551908 -0.2551908 -0.0427038 -0.0427038 0.2182074 0.2182074 0.3676069 0.3676069 0.4625352 0.4625352 0.4964941 0.4964941 0.5093109 0.5093109 0.5413519 0.5413519 0.5534282 0.5534282 0.7383789 0.7383789 0.7885295 0.7885295 0.7989443 0.7989443 0.9770684 0.9770684 1.1605492 1.1605492 1.2411182 1.2411182 1.2848842 1.2848842 1.3598609 1.3598609 1.3895449 1.3895449 1.4700509 1.4700509 1.5261794 1.5261794 1.6112808 1.6112808 1.6395314 1.6395314 1.6705238 1.6705238 1.7168902 1.7168902 1.7780238 1.7780238 1.7983534 1.7983534 1.8565433 1.8565433 1.9540084 1.9540084 1.9945576 1.9945576 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08700 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141184 -6.5141184 -6.5140610 -6.5140610 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045734 -6.5045734 -6.5045233 -6.5045233 -5.7619159 -5.7619159 -3.3037928 -3.3037928 -3.2772198 -3.2772198 -3.2565135 -3.2565135 -1.5157364 -1.5157364 -1.5095893 -1.5095893 -1.5087240 -1.5087240 -1.5053037 -1.5053037 -1.5033055 -1.5033055 -1.5023752 -1.5023752 -1.5019197 -1.5019197 -1.5015638 -1.5015638 -1.4990765 -1.4990765 -1.4970111 -1.4970111 -0.2552918 -0.2552918 -0.0427832 -0.0427832 0.2181112 0.2181112 0.3675308 0.3675308 0.4625854 0.4625854 0.4965864 0.4965864 0.5092755 0.5092755 0.5414066 0.5414066 0.5533971 0.5533971 0.7386976 0.7386976 0.7887377 0.7887377 0.7988864 0.7988864 0.9778263 0.9778263 1.1606777 1.1606777 1.2405529 1.2405529 1.2852350 1.2852350 1.3598673 1.3598673 1.3900291 1.3900291 1.4695221 1.4695221 1.5261515 1.5261515 1.6106077 1.6106077 1.6398294 1.6398294 1.6709294 1.6709294 1.7166148 1.7166148 1.7779464 1.7779464 1.7981963 1.7981963 1.8562850 1.8562850 1.9536041 1.9536041 1.9940466 1.9940466 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08645 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141183 -6.5141183 -6.5140609 -6.5140609 -6.5119876 -6.5119876 -6.5116756 -6.5116756 -6.5045734 -6.5045734 -6.5045233 -6.5045233 -5.7619160 -5.7619160 -3.3037917 -3.3037917 -3.2772199 -3.2772199 -3.2565136 -3.2565136 -1.5157423 -1.5157423 -1.5095974 -1.5095974 -1.5087213 -1.5087213 -1.5053010 -1.5053010 -1.5033076 -1.5033076 -1.5023744 -1.5023744 -1.5019177 -1.5019177 -1.5015622 -1.5015622 -1.4990767 -1.4990767 -1.4970112 -1.4970112 -0.2553921 -0.2553921 -0.0428621 -0.0428621 0.2180156 0.2180156 0.3674552 0.3674552 0.4626353 0.4626353 0.4966780 0.4966780 0.5092402 0.5092402 0.5414607 0.5414607 0.5533660 0.5533660 0.7390118 0.7390118 0.7889502 0.7889502 0.7988291 0.7988291 0.9785825 0.9785825 1.1608039 1.1608039 1.2399742 1.2399742 1.2856023 1.2856023 1.3598736 1.3598736 1.3905097 1.3905097 1.4689940 1.4689940 1.5261275 1.5261275 1.6099184 1.6099184 1.6401323 1.6401323 1.6713458 1.6713458 1.7163383 1.7163383 1.7778696 1.7778696 1.7980380 1.7980380 1.8560364 1.8560364 1.9531900 1.9531900 1.9935401 1.9935401 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08590 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141182 -6.5140607 -6.5140607 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045735 -6.5045735 -6.5045233 -6.5045233 -5.7619160 -5.7619160 -3.3037906 -3.3037906 -3.2772200 -3.2772200 -3.2565137 -3.2565137 -1.5157482 -1.5157482 -1.5096054 -1.5096054 -1.5087186 -1.5087186 -1.5052984 -1.5052984 -1.5033097 -1.5033097 -1.5023735 -1.5023735 -1.5019157 -1.5019157 -1.5015606 -1.5015606 -1.4990770 -1.4990770 -1.4970113 -1.4970113 -0.2554919 -0.2554919 -0.0429406 -0.0429406 0.2179207 0.2179207 0.3673800 0.3673800 0.4626850 0.4626850 0.4967690 0.4967690 0.5092050 0.5092050 0.5415140 0.5415140 0.5533350 0.5533350 0.7393215 0.7393215 0.7891668 0.7891668 0.7987722 0.7987722 0.9793371 0.9793371 1.1609277 1.1609277 1.2393830 1.2393830 1.2859852 1.2859852 1.3598801 1.3598801 1.3909864 1.3909864 1.4684669 1.4684669 1.5261073 1.5261073 1.6092146 1.6092146 1.6404390 1.6404390 1.6717726 1.6717726 1.7160608 1.7160608 1.7777935 1.7777935 1.7978786 1.7978786 1.8557974 1.8557974 1.9527661 1.9527661 1.9930386 1.9930386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.08535 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141181 -6.5141181 -6.5140606 -6.5140606 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045735 -6.5045735 -6.5045233 -6.5045233 -5.7619161 -5.7619161 -3.3037895 -3.3037895 -3.2772201 -3.2772201 -3.2565138 -3.2565138 -1.5157541 -1.5157541 -1.5096134 -1.5096134 -1.5087159 -1.5087159 -1.5052957 -1.5052957 -1.5033117 -1.5033117 -1.5023727 -1.5023727 -1.5019137 -1.5019137 -1.5015590 -1.5015590 -1.4990773 -1.4990773 -1.4970115 -1.4970115 -0.2555910 -0.2555910 -0.0430185 -0.0430185 0.2178263 0.2178263 0.3673052 0.3673052 0.4627345 0.4627345 0.4968594 0.4968594 0.5091699 0.5091699 0.5415667 0.5415667 0.5533042 0.5533042 0.7396267 0.7396267 0.7893877 0.7893877 0.7987158 0.7987158 0.9800901 0.9800901 1.1610493 1.1610493 1.2387803 1.2387803 1.2863828 1.2863828 1.3598868 1.3598868 1.3914592 1.3914592 1.4679409 1.4679409 1.5260909 1.5260909 1.6084976 1.6084976 1.6407482 1.6407482 1.6722094 1.6722094 1.7157823 1.7157823 1.7777180 1.7777180 1.7977180 1.7977180 1.8555680 1.8555680 1.9523323 1.9523323 1.9925422 1.9925422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08480 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141180 -6.5141180 -6.5140605 -6.5140605 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045735 -6.5045735 -6.5045233 -6.5045233 -5.7619161 -5.7619161 -3.3037885 -3.3037885 -3.2772202 -3.2772202 -3.2565139 -3.2565139 -1.5157600 -1.5157600 -1.5096214 -1.5096214 -1.5087132 -1.5087132 -1.5052931 -1.5052931 -1.5033138 -1.5033138 -1.5023719 -1.5023719 -1.5019117 -1.5019117 -1.5015574 -1.5015574 -1.4990775 -1.4990775 -1.4970116 -1.4970116 -0.2556894 -0.2556894 -0.0430960 -0.0430960 0.2177324 0.2177324 0.3672309 0.3672309 0.4627838 0.4627838 0.4969493 0.4969493 0.5091348 0.5091348 0.5416187 0.5416187 0.5532734 0.5532734 0.7399272 0.7399272 0.7896127 0.7896127 0.7986598 0.7986598 0.9808414 0.9808414 1.1611686 1.1611686 1.2381670 1.2381670 1.2867939 1.2867939 1.3598937 1.3598937 1.3919277 1.3919277 1.4674164 1.4674164 1.5260782 1.5260782 1.6077686 1.6077686 1.6410591 1.6410591 1.6726557 1.6726557 1.7155029 1.7155029 1.7776431 1.7776431 1.7975564 1.7975564 1.8553482 1.8553482 1.9518886 1.9518886 1.9920510 1.9920510 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08425 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141179 -6.5141179 -6.5140604 -6.5140604 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045736 -6.5045736 -6.5045233 -6.5045233 -5.7619162 -5.7619162 -3.3037874 -3.3037874 -3.2772203 -3.2772203 -3.2565140 -3.2565140 -1.5157658 -1.5157658 -1.5096293 -1.5096293 -1.5087106 -1.5087106 -1.5052904 -1.5052904 -1.5033159 -1.5033159 -1.5023711 -1.5023711 -1.5019097 -1.5019097 -1.5015558 -1.5015558 -1.4990778 -1.4990778 -1.4970117 -1.4970117 -0.2557873 -0.2557873 -0.0431729 -0.0431729 0.2176392 0.2176392 0.3671570 0.3671570 0.4628328 0.4628328 0.4970385 0.4970385 0.5090998 0.5090998 0.5416699 0.5416699 0.5532428 0.5532428 0.7402232 0.7402232 0.7898419 0.7898419 0.7986044 0.7986044 0.9815910 0.9815910 1.1612857 1.1612857 1.2375439 1.2375439 1.2872179 1.2872179 1.3599009 1.3599009 1.3923918 1.3923918 1.4668934 1.4668934 1.5260693 1.5260693 1.6070288 1.6070288 1.6413709 1.6413709 1.6731113 1.6731113 1.7152227 1.7152227 1.7775688 1.7775688 1.7973938 1.7973938 1.8551380 1.8551380 1.9514350 1.9514350 1.9915652 1.9915652 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08370 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141178 -6.5141178 -6.5140602 -6.5140602 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045736 -6.5045736 -6.5045233 -6.5045233 -5.7619163 -5.7619163 -3.3037864 -3.3037864 -3.2772204 -3.2772204 -3.2565140 -3.2565140 -1.5157715 -1.5157715 -1.5096372 -1.5096372 -1.5087079 -1.5087079 -1.5052878 -1.5052878 -1.5033179 -1.5033179 -1.5023703 -1.5023703 -1.5019077 -1.5019077 -1.5015542 -1.5015542 -1.4990780 -1.4990780 -1.4970118 -1.4970118 -0.2558845 -0.2558845 -0.0432494 -0.0432494 0.2175466 0.2175466 0.3670835 0.3670835 0.4628817 0.4628817 0.4971271 0.4971271 0.5090649 0.5090649 0.5417206 0.5417206 0.5532123 0.5532123 0.7405145 0.7405145 0.7900752 0.7900752 0.7985496 0.7985496 0.9823389 0.9823389 1.1614005 1.1614005 1.2369119 1.2369119 1.2876538 1.2876538 1.3599085 1.3599085 1.3928514 1.3928514 1.4663723 1.4663723 1.5260639 1.5260639 1.6062792 1.6062792 1.6416826 1.6416826 1.6735756 1.6735756 1.7149417 1.7149417 1.7774951 1.7774951 1.7972302 1.7972302 1.8549373 1.8549373 1.9509713 1.9509713 1.9910850 1.9910850 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08315 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5141177 -6.5140601 -6.5140601 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045736 -6.5045736 -6.5045233 -6.5045233 -5.7619163 -5.7619163 -3.3037853 -3.3037853 -3.2772205 -3.2772205 -3.2565141 -3.2565141 -1.5157773 -1.5157773 -1.5096450 -1.5096450 -1.5087053 -1.5087053 -1.5052852 -1.5052852 -1.5033199 -1.5033199 -1.5023695 -1.5023695 -1.5019057 -1.5019057 -1.5015526 -1.5015526 -1.4990783 -1.4990783 -1.4970120 -1.4970120 -0.2559810 -0.2559810 -0.0433254 -0.0433254 0.2174546 0.2174546 0.3670105 0.3670105 0.4629303 0.4629303 0.4972152 0.4972152 0.5090301 0.5090301 0.5417705 0.5417705 0.5531819 0.5531819 0.7408012 0.7408012 0.7903125 0.7903125 0.7984952 0.7984952 0.9830850 0.9830850 1.1615132 1.1615132 1.2362717 1.2362717 1.2881008 1.2881008 1.3599166 1.3599166 1.3933061 1.3933061 1.4658533 1.4658533 1.5260621 1.5260621 1.6055209 1.6055209 1.6419937 1.6419937 1.6740482 1.6740482 1.7146601 1.7146601 1.7774220 1.7774220 1.7970658 1.7970658 1.8547462 1.8547462 1.9504976 1.9504976 1.9906105 1.9906105 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08260 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141176 -6.5140600 -6.5140600 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045736 -6.5045736 -6.5045233 -6.5045233 -5.7619164 -5.7619164 -3.3037843 -3.3037843 -3.2772206 -3.2772206 -3.2565142 -3.2565142 -1.5157830 -1.5157830 -1.5096528 -1.5096528 -1.5087027 -1.5087027 -1.5052826 -1.5052826 -1.5033220 -1.5033220 -1.5023687 -1.5023687 -1.5019038 -1.5019038 -1.5015510 -1.5015510 -1.4990785 -1.4990785 -1.4970121 -1.4970121 -0.2560770 -0.2560770 -0.0434009 -0.0434009 0.2173631 0.2173631 0.3669379 0.3669379 0.4629786 0.4629786 0.4973027 0.4973027 0.5089954 0.5089954 0.5418198 0.5418198 0.5531516 0.5531516 0.7410833 0.7410833 0.7905538 0.7905538 0.7984415 0.7984415 0.9838293 0.9838293 1.1616238 1.1616238 1.2356240 1.2356240 1.2885582 1.2885582 1.3599253 1.3599253 1.3937558 1.3937558 1.4653366 1.4653366 1.5260638 1.5260638 1.6047546 1.6047546 1.6423035 1.6423035 1.6745289 1.6745289 1.7143780 1.7143780 1.7773495 1.7773495 1.7969005 1.7969005 1.8545646 1.8545646 1.9500139 1.9500139 1.9901419 1.9901419 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08205 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141175 -6.5141175 -6.5140599 -6.5140599 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045737 -6.5045737 -6.5045233 -6.5045233 -5.7619164 -5.7619164 -3.3037832 -3.3037832 -3.2772207 -3.2772207 -3.2565143 -3.2565143 -1.5157886 -1.5157886 -1.5096605 -1.5096605 -1.5087000 -1.5087000 -1.5052801 -1.5052801 -1.5033240 -1.5033240 -1.5023679 -1.5023679 -1.5019018 -1.5019018 -1.5015494 -1.5015494 -1.4990788 -1.4990788 -1.4970122 -1.4970122 -0.2561723 -0.2561723 -0.0434760 -0.0434760 0.2172723 0.2172723 0.3668657 0.3668657 0.4630268 0.4630268 0.4973896 0.4973896 0.5089608 0.5089608 0.5418684 0.5418684 0.5531214 0.5531214 0.7413607 0.7413607 0.7907991 0.7907991 0.7983883 0.7983883 0.9845718 0.9845718 1.1617322 1.1617322 1.2349695 1.2349695 1.2890254 1.2890254 1.3599345 1.3599345 1.3942004 1.3942004 1.4648225 1.4648225 1.5260688 1.5260688 1.6039814 1.6039814 1.6426114 1.6426114 1.6750171 1.6750171 1.7140955 1.7140955 1.7772775 1.7772775 1.7967344 1.7967344 1.8543924 1.8543924 1.9495201 1.9495201 1.9896792 1.9896792 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08150 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141174 -6.5141174 -6.5140597 -6.5140597 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045737 -6.5045737 -6.5045233 -6.5045233 -5.7619165 -5.7619165 -3.3037822 -3.3037822 -3.2772208 -3.2772208 -3.2565144 -3.2565144 -1.5157943 -1.5157943 -1.5096682 -1.5096682 -1.5086974 -1.5086974 -1.5052775 -1.5052775 -1.5033260 -1.5033260 -1.5023671 -1.5023671 -1.5018999 -1.5018999 -1.5015478 -1.5015478 -1.4990790 -1.4990790 -1.4970123 -1.4970123 -0.2562669 -0.2562669 -0.0435505 -0.0435505 0.2171820 0.2171820 0.3667940 0.3667940 0.4630747 0.4630747 0.4974758 0.4974758 0.5089263 0.5089263 0.5419164 0.5419164 0.5530914 0.5530914 0.7416335 0.7416335 0.7910483 0.7910483 0.7983358 0.7983358 0.9853124 0.9853124 1.1618385 1.1618385 1.2343088 1.2343088 1.2895015 1.2895015 1.3599444 1.3599444 1.3946396 1.3946396 1.4643111 1.4643111 1.5260772 1.5260772 1.6032018 1.6032018 1.6429169 1.6429169 1.6755126 1.6755126 1.7138127 1.7138127 1.7772061 1.7772061 1.7965676 1.7965676 1.8542297 1.8542297 1.9490164 1.9490164 1.9892224 1.9892224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08095 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141173 -6.5141173 -6.5140596 -6.5140596 -6.5119876 -6.5119876 -6.5116757 -6.5116757 -6.5045737 -6.5045737 -6.5045233 -6.5045233 -5.7619166 -5.7619166 -3.3037812 -3.3037812 -3.2772209 -3.2772209 -3.2565144 -3.2565144 -1.5157999 -1.5157999 -1.5096758 -1.5096758 -1.5086949 -1.5086949 -1.5052750 -1.5052750 -1.5033280 -1.5033280 -1.5023663 -1.5023663 -1.5018980 -1.5018980 -1.5015462 -1.5015462 -1.4990792 -1.4990792 -1.4970124 -1.4970124 -0.2563610 -0.2563610 -0.0436245 -0.0436245 0.2170923 0.2170923 0.3667227 0.3667227 0.4631224 0.4631224 0.4975616 0.4975616 0.5088919 0.5088919 0.5419637 0.5419637 0.5530615 0.5530615 0.7419016 0.7419016 0.7913012 0.7913012 0.7982839 0.7982839 0.9860512 0.9860512 1.1619427 1.1619427 1.2336425 1.2336425 1.2899861 1.2899861 1.3599550 1.3599550 1.3950733 1.3950733 1.4638029 1.4638029 1.5260888 1.5260888 1.6024167 1.6024167 1.6432196 1.6432196 1.6760148 1.6760148 1.7135299 1.7135299 1.7771353 1.7771353 1.7964002 1.7964002 1.8540764 1.8540764 1.9485027 1.9485027 1.9887718 1.9887718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.08040 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141172 -6.5140595 -6.5140595 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045737 -6.5045737 -6.5045233 -6.5045233 -5.7619166 -5.7619166 -3.3037802 -3.3037802 -3.2772210 -3.2772210 -3.2565145 -3.2565145 -1.5158054 -1.5158054 -1.5096834 -1.5096834 -1.5086923 -1.5086923 -1.5052724 -1.5052724 -1.5033300 -1.5033300 -1.5023656 -1.5023656 -1.5018961 -1.5018961 -1.5015446 -1.5015446 -1.4990795 -1.4990795 -1.4970125 -1.4970125 -0.2564544 -0.2564544 -0.0436981 -0.0436981 0.2170032 0.2170032 0.3666519 0.3666519 0.4631698 0.4631698 0.4976467 0.4976467 0.5088576 0.5088576 0.5420103 0.5420103 0.5530317 0.5530317 0.7421651 0.7421651 0.7915579 0.7915579 0.7982328 0.7982328 0.9867881 0.9867881 1.1620449 1.1620449 1.2329712 1.2329712 1.2904786 1.2904786 1.3599664 1.3599664 1.3955012 1.3955012 1.4632979 1.4632979 1.5261036 1.5261036 1.6016267 1.6016267 1.6435189 1.6435189 1.6765234 1.6765234 1.7132472 1.7132472 1.7770650 1.7770650 1.7962322 1.7962322 1.8539323 1.8539323 1.9479792 1.9479792 1.9883273 1.9883273 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07985 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141171 -6.5141171 -6.5140594 -6.5140594 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045738 -6.5045738 -6.5045233 -6.5045233 -5.7619167 -5.7619167 -3.3037792 -3.3037792 -3.2772211 -3.2772211 -3.2565146 -3.2565146 -1.5158110 -1.5158110 -1.5096909 -1.5096909 -1.5086897 -1.5086897 -1.5052699 -1.5052699 -1.5033319 -1.5033319 -1.5023648 -1.5023648 -1.5018941 -1.5018941 -1.5015431 -1.5015431 -1.4990797 -1.4990797 -1.4970126 -1.4970126 -0.2565471 -0.2565471 -0.0437712 -0.0437712 0.2169147 0.2169147 0.3665815 0.3665815 0.4632170 0.4632170 0.4977312 0.4977312 0.5088234 0.5088234 0.5420563 0.5420563 0.5530021 0.5530021 0.7424240 0.7424240 0.7918182 0.7918182 0.7981825 0.7981825 0.9875230 0.9875230 1.1621451 1.1621451 1.2322953 1.2322953 1.2909783 1.2909783 1.3599787 1.3599787 1.3959232 1.3959232 1.4627965 1.4627965 1.5261214 1.5261214 1.6008324 1.6008324 1.6438145 1.6438145 1.6770380 1.6770380 1.7129647 1.7129647 1.7769952 1.7769952 1.7960637 1.7960637 1.8537975 1.8537975 1.9474458 1.9474458 1.9878890 1.9878890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3262.771 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07930 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141170 -6.5140592 -6.5140592 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045738 -6.5045738 -6.5045233 -6.5045233 -5.7619167 -5.7619167 -3.3037782 -3.3037782 -3.2772211 -3.2772211 -3.2565147 -3.2565147 -1.5158165 -1.5158165 -1.5096984 -1.5096984 -1.5086872 -1.5086872 -1.5052674 -1.5052674 -1.5033339 -1.5033339 -1.5023641 -1.5023641 -1.5018922 -1.5018922 -1.5015415 -1.5015415 -1.4990799 -1.4990799 -1.4970127 -1.4970127 -0.2566393 -0.2566393 -0.0438437 -0.0438437 0.2168269 0.2168269 0.3665115 0.3665115 0.4632640 0.4632640 0.4978152 0.4978152 0.5087893 0.5087893 0.5421017 0.5421017 0.5529726 0.5529726 0.7426783 0.7426783 0.7920820 0.7920820 0.7981330 0.7981330 0.9882559 0.9882559 1.1622432 1.1622432 1.2316153 1.2316153 1.2914847 1.2914847 1.3599918 1.3599918 1.3963390 1.3963390 1.4622989 1.4622989 1.5261421 1.5261421 1.6000344 1.6000344 1.6441061 1.6441061 1.6775581 1.6775581 1.7126828 1.7126828 1.7769260 1.7769260 1.7958948 1.7958948 1.8536720 1.8536720 1.9469026 1.9469026 1.9874568 1.9874568 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07874 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141169 -6.5140591 -6.5140591 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045738 -6.5045738 -6.5045233 -6.5045233 -5.7619168 -5.7619168 -3.3037772 -3.3037772 -3.2772212 -3.2772212 -3.2565148 -3.2565148 -1.5158219 -1.5158219 -1.5097058 -1.5097058 -1.5086846 -1.5086846 -1.5052649 -1.5052649 -1.5033358 -1.5033358 -1.5023633 -1.5023633 -1.5018904 -1.5018904 -1.5015399 -1.5015399 -1.4990801 -1.4990801 -1.4970128 -1.4970128 -0.2567308 -0.2567308 -0.0439158 -0.0439158 0.2167395 0.2167395 0.3664420 0.3664420 0.4633108 0.4633108 0.4978985 0.4978985 0.5087554 0.5087554 0.5421465 0.5421465 0.5529432 0.5529432 0.7429279 0.7429279 0.7923492 0.7923492 0.7980844 0.7980844 0.9889868 0.9889868 1.1623394 1.1623394 1.2309318 1.2309318 1.2919974 1.2919974 1.3600058 1.3600058 1.3967486 1.3967486 1.4618053 1.4618053 1.5261657 1.5261657 1.5992333 1.5992333 1.6443933 1.6443933 1.6780833 1.6780833 1.7124017 1.7124017 1.7768573 1.7768573 1.7957256 1.7957256 1.8535555 1.8535555 1.9463498 1.9463498 1.9870308 1.9870308 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07819 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141168 -6.5140590 -6.5140590 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045739 -6.5045739 -6.5045233 -6.5045233 -5.7619168 -5.7619168 -3.3037762 -3.3037762 -3.2772213 -3.2772213 -3.2565148 -3.2565148 -1.5158273 -1.5158273 -1.5097132 -1.5097132 -1.5086821 -1.5086821 -1.5052624 -1.5052624 -1.5033378 -1.5033378 -1.5023626 -1.5023626 -1.5018885 -1.5018885 -1.5015383 -1.5015383 -1.4990803 -1.4990803 -1.4970129 -1.4970129 -0.2568216 -0.2568216 -0.0439874 -0.0439874 0.2166528 0.2166528 0.3663729 0.3663729 0.4633573 0.4633573 0.4979813 0.4979813 0.5087215 0.5087215 0.5421906 0.5421906 0.5529140 0.5529140 0.7431730 0.7431730 0.7926196 0.7926196 0.7980369 0.7980369 0.9897157 0.9897157 1.1624337 1.1624337 1.2302450 1.2302450 1.2925159 1.2925159 1.3600208 1.3600208 1.3971517 1.3971517 1.4613160 1.4613160 1.5261920 1.5261920 1.5984296 1.5984296 1.6446759 1.6446759 1.6786132 1.6786132 1.7121217 1.7121217 1.7767890 1.7767890 1.7955560 1.7955560 1.8534481 1.8534481 1.9457874 1.9457874 1.9866109 1.9866109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07764 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141167 -6.5141167 -6.5140589 -6.5140589 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045739 -6.5045739 -6.5045233 -6.5045233 -5.7619169 -5.7619169 -3.3037752 -3.3037752 -3.2772214 -3.2772214 -3.2565149 -3.2565149 -1.5158327 -1.5158327 -1.5097205 -1.5097205 -1.5086796 -1.5086796 -1.5052599 -1.5052599 -1.5033397 -1.5033397 -1.5023619 -1.5023619 -1.5018866 -1.5018866 -1.5015367 -1.5015367 -1.4990806 -1.4990806 -1.4970130 -1.4970130 -0.2569118 -0.2569118 -0.0440585 -0.0440585 0.2165667 0.2165667 0.3663043 0.3663043 0.4634036 0.4634036 0.4980635 0.4980635 0.5086878 0.5086878 0.5422340 0.5422340 0.5528849 0.5528849 0.7434135 0.7434135 0.7928929 0.7928929 0.7979906 0.7979906 0.9904425 0.9904425 1.1625260 1.1625260 1.2295555 1.2295555 1.2930397 1.2930397 1.3600369 1.3600369 1.3975481 1.3975481 1.4608313 1.4608313 1.5262209 1.5262209 1.5976238 1.5976238 1.6449535 1.6449535 1.6791472 1.6791472 1.7118430 1.7118430 1.7767213 1.7767213 1.7953863 1.7953863 1.8533497 1.8533497 1.9452156 1.9452156 1.9861972 1.9861972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07709 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141166 -6.5141166 -6.5140588 -6.5140588 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045739 -6.5045739 -6.5045233 -6.5045233 -5.7619169 -5.7619169 -3.3037742 -3.3037742 -3.2772215 -3.2772215 -3.2565150 -3.2565150 -1.5158381 -1.5158381 -1.5097278 -1.5097278 -1.5086771 -1.5086771 -1.5052575 -1.5052575 -1.5033416 -1.5033416 -1.5023612 -1.5023612 -1.5018847 -1.5018847 -1.5015351 -1.5015351 -1.4990808 -1.4990808 -1.4970131 -1.4970131 -0.2570014 -0.2570014 -0.0441291 -0.0441291 0.2164812 0.2164812 0.3662361 0.3662361 0.4634496 0.4634496 0.4981451 0.4981451 0.5086542 0.5086542 0.5422769 0.5422769 0.5528560 0.5528560 0.7436494 0.7436494 0.7931690 0.7931690 0.7979456 0.7979456 0.9911672 0.9911672 1.1626164 1.1626164 1.2288636 1.2288636 1.2935684 1.2935684 1.3600540 1.3600540 1.3979376 1.3979376 1.4603515 1.4603515 1.5262522 1.5262522 1.5968164 1.5968164 1.6452260 1.6452260 1.6796847 1.6796847 1.7115660 1.7115660 1.7766540 1.7766540 1.7952165 1.7952165 1.8532602 1.8532602 1.9446345 1.9446345 1.9857895 1.9857895 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07654 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141165 -6.5141165 -6.5140586 -6.5140586 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045739 -6.5045739 -6.5045233 -6.5045233 -5.7619170 -5.7619170 -3.3037732 -3.3037732 -3.2772216 -3.2772216 -3.2565151 -3.2565151 -1.5158434 -1.5158434 -1.5097351 -1.5097351 -1.5086746 -1.5086746 -1.5052550 -1.5052550 -1.5033435 -1.5033435 -1.5023605 -1.5023605 -1.5018829 -1.5018829 -1.5015335 -1.5015335 -1.4990810 -1.4990810 -1.4970132 -1.4970132 -0.2570904 -0.2570904 -0.0441993 -0.0441993 0.2163963 0.2163963 0.3661684 0.3661684 0.4634954 0.4634954 0.4982262 0.4982262 0.5086208 0.5086208 0.5423191 0.5423191 0.5528272 0.5528272 0.7438808 0.7438808 0.7934476 0.7934476 0.7979023 0.7979023 0.9918897 0.9918897 1.1627049 1.1627049 1.2281697 1.2281697 1.2941017 1.2941017 1.3600723 1.3600723 1.3983201 1.3983201 1.4598767 1.4598767 1.5262860 1.5262860 1.5960078 1.5960078 1.6454931 1.6454931 1.6802254 1.6802254 1.7112911 1.7112911 1.7765873 1.7765873 1.7950467 1.7950467 1.8531795 1.8531795 1.9440442 1.9440442 1.9853879 1.9853879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.07599 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141164 -6.5141164 -6.5140585 -6.5140585 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045739 -6.5045739 -6.5045233 -6.5045233 -5.7619171 -5.7619171 -3.3037723 -3.3037723 -3.2772217 -3.2772217 -3.2565151 -3.2565151 -1.5158487 -1.5158487 -1.5097423 -1.5097423 -1.5086722 -1.5086722 -1.5052526 -1.5052526 -1.5033454 -1.5033454 -1.5023598 -1.5023598 -1.5018811 -1.5018811 -1.5015320 -1.5015320 -1.4990812 -1.4990812 -1.4970133 -1.4970133 -0.2571787 -0.2571787 -0.0442689 -0.0442689 0.2163119 0.2163119 0.3661011 0.3661011 0.4635409 0.4635409 0.4983066 0.4983066 0.5085874 0.5085874 0.5423608 0.5423608 0.5527985 0.5527985 0.7441078 0.7441078 0.7937283 0.7937283 0.7978608 0.7978608 0.9926101 0.9926101 1.1627916 1.1627916 1.2274740 1.2274740 1.2946390 1.2946390 1.3600917 1.3600917 1.3986953 1.3986953 1.4594072 1.4594072 1.5263219 1.5263219 1.5951986 1.5951986 1.6457546 1.6457546 1.6807686 1.6807686 1.7110188 1.7110188 1.7765210 1.7765210 1.7948769 1.7948769 1.8531075 1.8531075 1.9434449 1.9434449 1.9849922 1.9849922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1256.007 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.07544 MATRIX SIZE 716 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5141163 -6.5140584 -6.5140584 -6.5119876 -6.5119876 -6.5116758 -6.5116758 -6.5045740 -6.5045740 -6.5045233 -6.5045233 -5.7619171 -5.7619171 -3.3037713 -3.3037713 -3.2772218 -3.2772218 -3.2565152 -3.2565152 -1.5158539 -1.5158539 -1.5097494 -1.5097494 -1.5086697 -1.5086697 -1.5052502 -1.5052502 -1.5033473 -1.5033473 -1.5023591 -1.5023591 -1.5018792 -1.5018792 -1.5015304 -1.5015304 -1.4990814 -1.4990814 -1.4970134 -1.4970134 -0.2572664 -0.2572664 -0.0443380 -0.0443380 0.2162282 0.2162282 0.3660343 0.3660343 0.4635863 0.4635863 0.4983865 0.4983865 0.5085542 0.5085542 0.5424018 0.5424018 0.5527701 0.5527701 0.7443303 0.7443303 0.7940106 0.7940106 0.7978217 0.7978217 0.9933283 0.9933283 1.1628764 1.1628764 1.2267769 1.2267769 1.2951802 1.2951802 1.3601123 1.3601123 1.3990631 1.3990631 1.4589433 1.4589433 1.5263599 1.5263599 1.5943890 1.5943890 1.6460103 1.6460103 1.6813137 1.6813137 1.7107494 1.7107494 1.7764551 1.7764551 1.7947072 1.7947072 1.8530442 1.8530442 1.9428367 1.9428367 1.9846024 1.9846024 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07489 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141100 -6.5140583 -6.5140583 -6.5119876 -6.5119876 -6.5116755 -6.5116755 -6.5045739 -6.5045739 -6.5045227 -6.5045227 -5.7619171 -5.7619171 -3.3037697 -3.3037697 -3.2772218 -3.2772218 -3.2565151 -3.2565151 -1.5158050 -1.5158050 -1.5097556 -1.5097556 -1.5086664 -1.5086664 -1.5052397 -1.5052397 -1.5033331 -1.5033331 -1.5023577 -1.5023577 -1.5018383 -1.5018383 -1.5015223 -1.5015223 -1.4990795 -1.4990795 -1.4970125 -1.4970125 -0.2573534 -0.2573534 -0.0444066 -0.0444066 0.2161451 0.2161451 0.3659679 0.3659679 0.4636316 0.4636316 0.4984737 0.4984737 0.5085215 0.5085215 0.5424486 0.5424486 0.5527444 0.5527444 0.7445487 0.7445487 0.7942958 0.7942958 0.7977864 0.7977864 0.9940443 0.9940443 1.1629594 1.1629594 1.2260842 1.2260842 1.2957290 1.2957290 1.3601343 1.3601343 1.3994304 1.3994304 1.4584881 1.4584881 1.5264000 1.5264000 1.5935861 1.5935861 1.6462645 1.6462645 1.6818612 1.6818612 1.7104839 1.7104839 1.7764134 1.7764134 1.7945383 1.7945383 1.8529946 1.8529946 1.9422893 1.9422893 1.9842443 1.9842443 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 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= 0.00000 0.50000 0.07434 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5141099 -6.5140582 -6.5140582 -6.5119876 -6.5119876 -6.5116755 -6.5116755 -6.5045739 -6.5045739 -6.5045227 -6.5045227 -5.7619172 -5.7619172 -3.3037688 -3.3037688 -3.2772219 -3.2772219 -3.2565152 -3.2565152 -1.5158102 -1.5158102 -1.5097626 -1.5097626 -1.5086640 -1.5086640 -1.5052373 -1.5052373 -1.5033350 -1.5033350 -1.5023571 -1.5023571 -1.5018367 -1.5018367 -1.5015207 -1.5015207 -1.4990797 -1.4990797 -1.4970125 -1.4970125 -0.2574399 -0.2574399 -0.0444748 -0.0444748 0.2160626 0.2160626 0.3659020 0.3659020 0.4636764 0.4636764 0.4985524 0.4985524 0.5084886 0.5084886 0.5424884 0.5424884 0.5527162 0.5527162 0.7447624 0.7447624 0.7945792 0.7945792 0.7977538 0.7977538 0.9947579 0.9947579 1.1630406 1.1630406 1.2253852 1.2253852 1.2962766 1.2962766 1.3601575 1.3601575 1.3997829 1.3997829 1.4580362 1.4580362 1.5264416 1.5264416 1.5927773 1.5927773 1.6465080 1.6465080 1.6824081 1.6824081 1.7102221 1.7102221 1.7763483 1.7763483 1.7943691 1.7943691 1.8529483 1.8529483 1.9416644 1.9416644 1.9838650 1.9838650 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07379 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141098 -6.5141098 -6.5140581 -6.5140581 -6.5119876 -6.5119876 -6.5116755 -6.5116755 -6.5045739 -6.5045739 -6.5045227 -6.5045227 -5.7619172 -5.7619172 -3.3037678 -3.3037678 -3.2772219 -3.2772219 -3.2565153 -3.2565153 -1.5158154 -1.5158154 -1.5097696 -1.5097696 -1.5086615 -1.5086615 -1.5052350 -1.5052350 -1.5033369 -1.5033369 -1.5023564 -1.5023564 -1.5018351 -1.5018351 -1.5015191 -1.5015191 -1.4990799 -1.4990799 -1.4970126 -1.4970126 -0.2575257 -0.2575257 -0.0445424 -0.0445424 0.2159806 0.2159806 0.3658365 0.3658365 0.4637210 0.4637210 0.4986305 0.4986305 0.5084559 0.5084559 0.5425276 0.5425276 0.5526882 0.5526882 0.7449717 0.7449717 0.7948615 0.7948615 0.7977260 0.7977260 0.9954692 0.9954692 1.1631200 1.1631200 1.2246857 1.2246857 1.2968270 1.2968270 1.3601820 1.3601820 1.4001274 1.4001274 1.4575906 1.4575906 1.5264848 1.5264848 1.5919694 1.5919694 1.6467453 1.6467453 1.6829548 1.6829548 1.7099651 1.7099651 1.7762837 1.7762837 1.7942004 1.7942004 1.8529102 1.8529102 1.9410311 1.9410311 1.9834912 1.9834912 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07324 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141097 -6.5141097 -6.5140580 -6.5140580 -6.5119876 -6.5119876 -6.5116755 -6.5116755 -6.5045740 -6.5045740 -6.5045227 -6.5045227 -5.7619173 -5.7619173 -3.3037669 -3.3037669 -3.2772220 -3.2772220 -3.2565153 -3.2565153 -1.5158205 -1.5158205 -1.5097766 -1.5097766 -1.5086592 -1.5086592 -1.5052326 -1.5052326 -1.5033388 -1.5033388 -1.5023557 -1.5023557 -1.5018335 -1.5018335 -1.5015175 -1.5015175 -1.4990801 -1.4990801 -1.4970127 -1.4970127 -0.2576108 -0.2576108 -0.0446096 -0.0446096 0.2158993 0.2158993 0.3657715 0.3657715 0.4637653 0.4637653 0.4987081 0.4987081 0.5084232 0.5084232 0.5425661 0.5425661 0.5526603 0.5526603 0.7451767 0.7451767 0.7951409 0.7951409 0.7977048 0.7977048 0.9961782 0.9961782 1.1631977 1.1631977 1.2239858 1.2239858 1.2973799 1.2973799 1.3602078 1.3602078 1.4004637 1.4004637 1.4571517 1.4571517 1.5265294 1.5265294 1.5911629 1.5911629 1.6469762 1.6469762 1.6835004 1.6835004 1.7097136 1.7097136 1.7762196 1.7762196 1.7940322 1.7940322 1.8528805 1.8528805 1.9403896 1.9403896 1.9831230 1.9831230 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 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07269 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141096 -6.5140579 -6.5140579 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045740 -6.5045740 -6.5045227 -6.5045227 -5.7619173 -5.7619173 -3.3037660 -3.3037660 -3.2772221 -3.2772221 -3.2565154 -3.2565154 -1.5158257 -1.5158257 -1.5097835 -1.5097835 -1.5086568 -1.5086568 -1.5052303 -1.5052303 -1.5033406 -1.5033406 -1.5023550 -1.5023550 -1.5018319 -1.5018319 -1.5015159 -1.5015159 -1.4990802 -1.4990802 -1.4970128 -1.4970128 -0.2576953 -0.2576953 -0.0446763 -0.0446763 0.2158185 0.2158185 0.3657069 0.3657069 0.4638094 0.4638094 0.4987850 0.4987850 0.5083907 0.5083907 0.5426041 0.5426041 0.5526326 0.5526326 0.7453775 0.7453775 0.7954148 0.7954148 0.7976926 0.7976926 0.9968848 0.9968848 1.1632736 1.1632736 1.2232859 1.2232859 1.2979350 1.2979350 1.3602351 1.3602351 1.4007917 1.4007917 1.4567197 1.4567197 1.5265752 1.5265752 1.5903582 1.5903582 1.6472006 1.6472006 1.6840440 1.6840440 1.7094683 1.7094683 1.7761558 1.7761558 1.7938645 1.7938645 1.8528588 1.8528588 1.9397402 1.9397402 1.9827600 1.9827600 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 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07214 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141096 -6.5140577 -6.5140577 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045740 -6.5045740 -6.5045227 -6.5045227 -5.7619174 -5.7619174 -3.3037650 -3.3037650 -3.2772222 -3.2772222 -3.2565155 -3.2565155 -1.5158307 -1.5158307 -1.5097903 -1.5097903 -1.5086544 -1.5086544 -1.5052279 -1.5052279 -1.5033425 -1.5033425 -1.5023544 -1.5023544 -1.5018303 -1.5018303 -1.5015143 -1.5015143 -1.4990804 -1.4990804 -1.4970128 -1.4970128 -0.2577792 -0.2577792 -0.0447425 -0.0447425 0.2157383 0.2157383 0.3656428 0.3656428 0.4638532 0.4638532 0.4988614 0.4988614 0.5083584 0.5083584 0.5426416 0.5426416 0.5526051 0.5526051 0.7455740 0.7455740 0.7956792 0.7956792 0.7976933 0.7976933 0.9975889 0.9975889 1.1633478 1.1633478 1.2225861 1.2225861 1.2984920 1.2984920 1.3602638 1.3602638 1.4011112 1.4011112 1.4562949 1.4562949 1.5266219 1.5266219 1.5895556 1.5895556 1.6474182 1.6474182 1.6845846 1.6845846 1.7092303 1.7092303 1.7760924 1.7760924 1.7936974 1.7936974 1.8528451 1.8528451 1.9390830 1.9390830 1.9824023 1.9824023 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07159 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141095 -6.5141095 -6.5140576 -6.5140576 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045740 -6.5045740 -6.5045227 -6.5045227 -5.7619174 -5.7619174 -3.3037641 -3.3037641 -3.2772223 -3.2772223 -3.2565156 -3.2565156 -1.5158358 -1.5158358 -1.5097971 -1.5097971 -1.5086521 -1.5086521 -1.5052256 -1.5052256 -1.5033443 -1.5033443 -1.5023537 -1.5023537 -1.5018287 -1.5018287 -1.5015127 -1.5015127 -1.4990806 -1.4990806 -1.4970129 -1.4970129 -0.2578625 -0.2578625 -0.0448081 -0.0448081 0.2156588 0.2156588 0.3655791 0.3655791 0.4638968 0.4638968 0.4989372 0.4989372 0.5083263 0.5083263 0.5426784 0.5426784 0.5525778 0.5525778 0.7457663 0.7457663 0.7959283 0.7959283 0.7977128 0.7977128 0.9982906 0.9982906 1.1634203 1.1634203 1.2218867 1.2218867 1.2990505 1.2990505 1.3602941 1.3602941 1.4014220 1.4014220 1.4558775 1.4558775 1.5266694 1.5266694 1.5887556 1.5887556 1.6476291 1.6476291 1.6851211 1.6851211 1.7090005 1.7090005 1.7760295 1.7760295 1.7935311 1.7935311 1.8528393 1.8528393 1.9384183 1.9384183 1.9820496 1.9820496 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07104 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141094 -6.5141094 -6.5140575 -6.5140575 -6.5119875 -6.5119875 -6.5116755 -6.5116755 -6.5045740 -6.5045740 -6.5045227 -6.5045227 -5.7619175 -5.7619175 -3.3037632 -3.3037632 -3.2772224 -3.2772224 -3.2565156 -3.2565156 -1.5158408 -1.5158408 -1.5098039 -1.5098039 -1.5086497 -1.5086497 -1.5052233 -1.5052233 -1.5033461 -1.5033461 -1.5023531 -1.5023531 -1.5018271 -1.5018271 -1.5015111 -1.5015111 -1.4990808 -1.4990808 -1.4970129 -1.4970129 -0.2579451 -0.2579451 -0.0448733 -0.0448733 0.2155798 0.2155798 0.3655159 0.3655159 0.4639401 0.4639401 0.4990124 0.4990124 0.5082942 0.5082942 0.5427147 0.5427147 0.5525506 0.5525506 0.7459545 0.7459545 0.7961537 0.7961537 0.7977592 0.7977592 0.9989898 0.9989898 1.1634910 1.1634910 1.2211878 1.2211878 1.2996105 1.2996105 1.3603258 1.3603258 1.4017239 1.4017239 1.4554678 1.4554678 1.5267175 1.5267175 1.5879585 1.5879585 1.6478332 1.6478332 1.6856524 1.6856524 1.7087800 1.7087800 1.7759669 1.7759669 1.7933657 1.7933657 1.8528413 1.8528413 1.9377462 1.9377462 1.9817019 1.9817019 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.07048 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5141093 -6.5140574 -6.5140574 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045741 -6.5045741 -6.5045227 -6.5045227 -5.7619175 -5.7619175 -3.3037623 -3.3037623 -3.2772225 -3.2772225 -3.2565157 -3.2565157 -1.5158458 -1.5158458 -1.5098106 -1.5098106 -1.5086474 -1.5086474 -1.5052210 -1.5052210 -1.5033479 -1.5033479 -1.5023525 -1.5023525 -1.5018256 -1.5018256 -1.5015095 -1.5015095 -1.4990809 -1.4990809 -1.4970130 -1.4970130 -0.2580271 -0.2580271 -0.0449381 -0.0449381 0.2155014 0.2155014 0.3654531 0.3654531 0.4639832 0.4639832 0.4990871 0.4990871 0.5082624 0.5082624 0.5427504 0.5427504 0.5525236 0.5525236 0.7461387 0.7461387 0.7963453 0.7963453 0.7978425 0.7978425 0.9996865 0.9996865 1.1635602 1.1635602 1.2204897 1.2204897 1.3001715 1.3001715 1.3603591 1.3603591 1.4020169 1.4020169 1.4550661 1.4550661 1.5267658 1.5267658 1.5871648 1.5871648 1.6480302 1.6480302 1.6861770 1.6861770 1.7085700 1.7085700 1.7759047 1.7759047 1.7932011 1.7932011 1.8528510 1.8528510 1.9370669 1.9370669 1.9813589 1.9813589 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 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)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06993 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5141093 -6.5140573 -6.5140573 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045741 -6.5045741 -6.5045227 -6.5045227 -5.7619176 -5.7619176 -3.3037614 -3.3037614 -3.2772225 -3.2772225 -3.2565158 -3.2565158 -1.5158507 -1.5158507 -1.5098172 -1.5098172 -1.5086451 -1.5086451 -1.5052188 -1.5052188 -1.5033497 -1.5033497 -1.5023518 -1.5023518 -1.5018240 -1.5018240 -1.5015080 -1.5015080 -1.4990811 -1.4990811 -1.4970130 -1.4970130 -0.2581084 -0.2581084 -0.0450023 -0.0450023 0.2154237 0.2154237 0.3653908 0.3653908 0.4640260 0.4640260 0.4991611 0.4991611 0.5082307 0.5082307 0.5427855 0.5427855 0.5524967 0.5524967 0.7463188 0.7463188 0.7964944 0.7964944 0.7979716 0.7979716 1.0003805 1.0003805 1.1636276 1.1636276 1.2197926 1.2197926 1.3007335 1.3007335 1.3603939 1.3603939 1.4023007 1.4023007 1.4546725 1.4546725 1.5268142 1.5268142 1.5863749 1.5863749 1.6482201 1.6482201 1.6866935 1.6866935 1.7083721 1.7083721 1.7758428 1.7758428 1.7930376 1.7930376 1.8528681 1.8528681 1.9363808 1.9363808 1.9810206 1.9810206 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= 0.00000 0.50000 0.06938 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141092 -6.5141092 -6.5140572 -6.5140572 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045741 -6.5045741 -6.5045227 -6.5045227 -5.7619176 -5.7619176 -3.3037605 -3.3037605 -3.2772226 -3.2772226 -3.2565158 -3.2565158 -1.5158556 -1.5158556 -1.5098238 -1.5098238 -1.5086428 -1.5086428 -1.5052165 -1.5052165 -1.5033515 -1.5033515 -1.5023512 -1.5023512 -1.5018225 -1.5018225 -1.5015064 -1.5015064 -1.4990813 -1.4990813 -1.4970131 -1.4970131 -0.2581891 -0.2581891 -0.0450660 -0.0450660 0.2153465 0.2153465 0.3653290 0.3653290 0.4640685 0.4640685 0.4992346 0.4992346 0.5081992 0.5081992 0.5428201 0.5428201 0.5524701 0.5524701 0.7464949 0.7464949 0.7965982 0.7965982 0.7981489 0.7981489 1.0010720 1.0010720 1.1636934 1.1636934 1.2190966 1.2190966 1.3012960 1.3012960 1.3604304 1.3604304 1.4025752 1.4025752 1.4542874 1.4542874 1.5268623 1.5268623 1.5855892 1.5855892 1.6484028 1.6484028 1.6872004 1.6872004 1.7081876 1.7081876 1.7757814 1.7757814 1.7928751 1.7928751 1.8528927 1.8528927 1.9356880 1.9356880 1.9806867 1.9806867 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06883 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5141091 -6.5140571 -6.5140571 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045741 -6.5045741 -6.5045227 -6.5045227 -5.7619177 -5.7619177 -3.3037597 -3.3037597 -3.2772227 -3.2772227 -3.2565159 -3.2565159 -1.5158605 -1.5158605 -1.5098303 -1.5098303 -1.5086405 -1.5086405 -1.5052143 -1.5052143 -1.5033533 -1.5033533 -1.5023506 -1.5023506 -1.5018209 -1.5018209 -1.5015048 -1.5015048 -1.4990814 -1.4990814 -1.4970131 -1.4970131 -0.2582692 -0.2582692 -0.0451292 -0.0451292 0.2152699 0.2152699 0.3652676 0.3652676 0.4641108 0.4641108 0.4993075 0.4993075 0.5081679 0.5081679 0.5428541 0.5428541 0.5524436 0.5524436 0.7466671 0.7466671 0.7966621 0.7966621 0.7983691 0.7983691 1.0017609 1.0017609 1.1637576 1.1637576 1.2184019 1.2184019 1.3018589 1.3018589 1.3604685 1.3604685 1.4028403 1.4028403 1.4539109 1.4539109 1.5269098 1.5269098 1.5848082 1.5848082 1.6485782 1.6485782 1.6876959 1.6876959 1.7080183 1.7080183 1.7757203 1.7757203 1.7927138 1.7927138 1.8529245 1.8529245 1.9349887 1.9349887 1.9803571 1.9803571 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06828 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141090 -6.5140570 -6.5140570 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045741 -6.5045741 -6.5045227 -6.5045227 -5.7619177 -5.7619177 -3.3037588 -3.3037588 -3.2772228 -3.2772228 -3.2565160 -3.2565160 -1.5158653 -1.5158653 -1.5098368 -1.5098368 -1.5086382 -1.5086382 -1.5052120 -1.5052120 -1.5033550 -1.5033550 -1.5023500 -1.5023500 -1.5018194 -1.5018194 -1.5015033 -1.5015033 -1.4990816 -1.4990816 -1.4970132 -1.4970132 -0.2583487 -0.2583487 -0.0451919 -0.0451919 0.2151939 0.2151939 0.3652067 0.3652067 0.4641528 0.4641528 0.4993798 0.4993798 0.5081367 0.5081367 0.5428875 0.5428875 0.5524173 0.5524173 0.7468354 0.7468354 0.7966955 0.7966955 0.7986227 0.7986227 1.0024470 1.0024470 1.1638201 1.1638201 1.2177086 1.2177086 1.3024219 1.3024219 1.3605083 1.3605083 1.4030958 1.4030958 1.4535433 1.4535433 1.5269566 1.5269566 1.5840321 1.5840321 1.6487461 1.6487461 1.6881781 1.6881781 1.7078661 1.7078661 1.7756595 1.7756595 1.7925537 1.7925537 1.8529634 1.8529634 1.9342831 1.9342831 1.9800316 1.9800316 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.06773 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141090 -6.5140569 -6.5140569 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045742 -6.5045742 -6.5045226 -6.5045226 -5.7619178 -5.7619178 -3.3037579 -3.3037579 -3.2772229 -3.2772229 -3.2565161 -3.2565161 -1.5158701 -1.5158701 -1.5098433 -1.5098433 -1.5086360 -1.5086360 -1.5052098 -1.5052098 -1.5033567 -1.5033567 -1.5023494 -1.5023494 -1.5018179 -1.5018179 -1.5015017 -1.5015017 -1.4990817 -1.4990817 -1.4970132 -1.4970132 -0.2584275 -0.2584275 -0.0452542 -0.0452542 0.2151186 0.2151186 0.3651462 0.3651462 0.4641946 0.4641946 0.4994515 0.4994515 0.5081057 0.5081057 0.5429205 0.5429205 0.5523912 0.5523912 0.7470000 0.7470000 0.7967072 0.7967072 0.7989006 0.7989006 1.0031304 1.0031304 1.1638811 1.1638811 1.2170170 1.2170170 1.3029849 1.3029849 1.3605498 1.3605498 1.4033416 1.4033416 1.4531849 1.4531849 1.5270021 1.5270021 1.5832616 1.5832616 1.6489066 1.6489066 1.6886450 1.6886450 1.7077329 1.7077329 1.7755991 1.7755991 1.7923950 1.7923950 1.8530094 1.8530094 1.9335716 1.9335716 1.9797101 1.9797101 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 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= 0.00000 0.50000 0.06718 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5141089 -6.5140568 -6.5140568 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045742 -6.5045742 -6.5045226 -6.5045226 -5.7619178 -5.7619178 -3.3037571 -3.3037571 -3.2772230 -3.2772230 -3.2565161 -3.2565161 -1.5158749 -1.5158749 -1.5098497 -1.5098497 -1.5086337 -1.5086337 -1.5052076 -1.5052076 -1.5033585 -1.5033585 -1.5023488 -1.5023488 -1.5018163 -1.5018163 -1.5015002 -1.5015002 -1.4990819 -1.4990819 -1.4970132 -1.4970132 -0.2585056 -0.2585056 -0.0453159 -0.0453159 0.2150438 0.2150438 0.3650862 0.3650862 0.4642361 0.4642361 0.4995226 0.4995226 0.5080749 0.5080749 0.5429528 0.5429528 0.5523653 0.5523653 0.7471607 0.7471607 0.7967043 0.7967043 0.7991958 0.7991958 1.0038111 1.0038111 1.1639404 1.1639404 1.2163271 1.2163271 1.3035476 1.3035476 1.3605931 1.3605931 1.4035776 1.4035776 1.4528358 1.4528358 1.5270462 1.5270462 1.5824971 1.5824971 1.6490595 1.6490595 1.6890944 1.6890944 1.7076209 1.7076209 1.7755390 1.7755390 1.7922376 1.7922376 1.8530622 1.8530622 1.9328542 1.9328542 1.9793925 1.9793925 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06663 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5141088 -6.5140567 -6.5140567 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045742 -6.5045742 -6.5045226 -6.5045226 -5.7619179 -5.7619179 -3.3037562 -3.3037562 -3.2772230 -3.2772230 -3.2565162 -3.2565162 -1.5158796 -1.5158796 -1.5098560 -1.5098560 -1.5086315 -1.5086315 -1.5052054 -1.5052054 -1.5033602 -1.5033602 -1.5023482 -1.5023482 -1.5018148 -1.5018148 -1.5014986 -1.5014986 -1.4990820 -1.4990820 -1.4970133 -1.4970133 -0.2585832 -0.2585832 -0.0453771 -0.0453771 0.2149696 0.2149696 0.3650266 0.3650266 0.4642774 0.4642774 0.4995932 0.4995932 0.5080442 0.5080442 0.5429847 0.5429847 0.5523396 0.5523396 0.7473178 0.7473178 0.7966914 0.7966914 0.7995036 0.7995036 1.0044889 1.0044889 1.1639982 1.1639982 1.2156392 1.2156392 1.3041098 1.3041098 1.3606381 1.3606381 1.4038037 1.4038037 1.4524962 1.4524962 1.5270884 1.5270884 1.5817390 1.5817390 1.6492047 1.6492047 1.6895240 1.6895240 1.7075323 1.7075323 1.7754793 1.7754793 1.7920818 1.7920818 1.8531217 1.8531217 1.9321314 1.9321314 1.9790784 1.9790784 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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)) : 0.060 6066.572 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 = 0.2 K= 0.00000 0.50000 0.06608 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141087 -6.5140566 -6.5140566 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045742 -6.5045742 -6.5045226 -6.5045226 -5.7619179 -5.7619179 -3.3037554 -3.3037554 -3.2772231 -3.2772231 -3.2565162 -3.2565162 -1.5158843 -1.5158843 -1.5098623 -1.5098623 -1.5086293 -1.5086293 -1.5052033 -1.5052033 -1.5033619 -1.5033619 -1.5023477 -1.5023477 -1.5018133 -1.5018133 -1.5014971 -1.5014971 -1.4990821 -1.4990821 -1.4970133 -1.4970133 -0.2586601 -0.2586601 -0.0454379 -0.0454379 0.2148960 0.2148960 0.3649676 0.3649676 0.4643183 0.4643183 0.4996631 0.4996631 0.5080138 0.5080138 0.5430160 0.5430160 0.5523141 0.5523141 0.7474712 0.7474712 0.7966716 0.7966716 0.7998206 0.7998206 1.0051640 1.0051640 1.1640544 1.1640544 1.2149533 1.2149533 1.3046712 1.3046712 1.3606849 1.3606849 1.4040198 1.4040198 1.4521664 1.4521664 1.5271283 1.5271283 1.5809879 1.5809879 1.6493421 1.6493421 1.6899315 1.6899315 1.7074697 1.7074697 1.7754199 1.7754199 1.7919275 1.7919275 1.8531877 1.8531877 1.9314032 1.9314032 1.9787679 1.9787679 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06553 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141087 -6.5140565 -6.5140565 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045742 -6.5045742 -6.5045226 -6.5045226 -5.7619180 -5.7619180 -3.3037545 -3.3037545 -3.2772232 -3.2772232 -3.2565163 -3.2565163 -1.5158889 -1.5158889 -1.5098686 -1.5098686 -1.5086271 -1.5086271 -1.5052011 -1.5052011 -1.5033636 -1.5033636 -1.5023471 -1.5023471 -1.5018118 -1.5018118 -1.5014956 -1.5014956 -1.4990823 -1.4990823 -1.4970133 -1.4970133 -0.2587363 -0.2587363 -0.0454981 -0.0454981 0.2148231 0.2148231 0.3649090 0.3649090 0.4643590 0.4643590 0.4997325 0.4997325 0.5079835 0.5079835 0.5430467 0.5430467 0.5522887 0.5522887 0.7476211 0.7476211 0.7966470 0.7966470 0.8001449 0.8001449 1.0058361 1.0058361 1.1641091 1.1641091 1.2142696 1.2142696 1.3052317 1.3052317 1.3607335 1.3607335 1.4042259 1.4042259 1.4518465 1.4518465 1.5271655 1.5271655 1.5802442 1.5802442 1.6494716 1.6494716 1.6903143 1.6903143 1.7074352 1.7074352 1.7753607 1.7753607 1.7917749 1.7917749 1.8532602 1.8532602 1.9306699 1.9306699 1.9784607 1.9784607 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 98 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 1249.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.06498 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5141086 -6.5140564 -6.5140564 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045743 -6.5045743 -6.5045226 -6.5045226 -5.7619180 -5.7619180 -3.3037537 -3.3037537 -3.2772233 -3.2772233 -3.2565164 -3.2565164 -1.5158935 -1.5158935 -1.5098748 -1.5098748 -1.5086249 -1.5086249 -1.5051990 -1.5051990 -1.5033653 -1.5033653 -1.5023465 -1.5023465 -1.5018104 -1.5018104 -1.5014940 -1.5014940 -1.4990824 -1.4990824 -1.4970134 -1.4970134 -0.2588120 -0.2588120 -0.0455579 -0.0455579 0.2147507 0.2147507 0.3648508 0.3648508 0.4643995 0.4643995 0.4998013 0.4998013 0.5079535 0.5079535 0.5430770 0.5430770 0.5522636 0.5522636 0.7477674 0.7477674 0.7966189 0.7966189 0.8004748 0.8004748 1.0065053 1.0065053 1.1641622 1.1641622 1.2135883 1.2135883 1.3057911 1.3057911 1.3607839 1.3607839 1.4044219 1.4044219 1.4515366 1.4515366 1.5271997 1.5271997 1.5795084 1.5795084 1.6495931 1.6495931 1.6906701 1.6906701 1.7074314 1.7074314 1.7753020 1.7753020 1.7916240 1.7916240 1.8533390 1.8533390 1.9299317 1.9299317 1.9781567 1.9781567 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 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06443 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5141085 -6.5140563 -6.5140563 -6.5119875 -6.5119875 -6.5116756 -6.5116756 -6.5045743 -6.5045743 -6.5045226 -6.5045226 -5.7619181 -5.7619181 -3.3037529 -3.3037529 -3.2772233 -3.2772233 -3.2565164 -3.2565164 -1.5158981 -1.5158981 -1.5098809 -1.5098809 -1.5086228 -1.5086228 -1.5051968 -1.5051968 -1.5033669 -1.5033669 -1.5023460 -1.5023460 -1.5018089 -1.5018089 -1.5014925 -1.5014925 -1.4990825 -1.4990825 -1.4970134 -1.4970134 -0.2588869 -0.2588869 -0.0456171 -0.0456171 0.2146789 0.2146789 0.3647931 0.3647931 0.4644397 0.4644397 0.4998695 0.4998695 0.5079236 0.5079236 0.5431067 0.5431067 0.5522387 0.5522387 0.7479103 0.7479103 0.7965883 0.7965883 0.8008094 0.8008094 1.0071715 1.0071715 1.1642137 1.1642137 1.2129094 1.2129094 1.3063492 1.3063492 1.3608362 1.3608362 1.4046077 1.4046077 1.4512371 1.4512371 1.5272304 1.5272304 1.5787812 1.5787812 1.6497065 1.6497065 1.6909966 1.6909966 1.7074606 1.7074606 1.7752435 1.7752435 1.7914748 1.7914748 1.8534238 1.8534238 1.9291889 1.9291889 1.9778557 1.9778557 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06388 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5141077 -6.5140538 -6.5140538 -6.5119837 -6.5119837 -6.5116756 -6.5116756 -6.5045730 -6.5045730 -6.5045209 -6.5045209 -5.7619181 -5.7619181 -3.3037512 -3.3037512 -3.2772231 -3.2772231 -3.2565159 -3.2565159 -1.5159025 -1.5159025 -1.5098845 -1.5098845 -1.5085568 -1.5085568 -1.5051909 -1.5051909 -1.5033682 -1.5033682 -1.5023446 -1.5023446 -1.5017902 -1.5017902 -1.5014531 -1.5014531 -1.4990750 -1.4990750 -1.4969427 -1.4969427 -0.2589613 -0.2589613 -0.0456755 -0.0456755 0.2146082 0.2146082 0.3647369 0.3647369 0.4644848 0.4644848 0.4999465 0.4999465 0.5079027 0.5079027 0.5431360 0.5431360 0.5522146 0.5522146 0.7480524 0.7480524 0.7965565 0.7965565 0.8011501 0.8011501 1.0078387 1.0078387 1.1642657 1.1642657 1.2122332 1.2122332 1.3069065 1.3069065 1.3608921 1.3608921 1.4047900 1.4047900 1.4509510 1.4509510 1.5272651 1.5272651 1.5780778 1.5780778 1.6498142 1.6498142 1.6912939 1.6912939 1.7075484 1.7075484 1.7751857 1.7751857 1.7913342 1.7913342 1.8535708 1.8535708 1.9284520 1.9284520 1.9775798 1.9775798 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)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.06333 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5141077 -6.5140537 -6.5140537 -6.5119837 -6.5119837 -6.5116756 -6.5116756 -6.5045730 -6.5045730 -6.5045209 -6.5045209 -5.7619181 -5.7619181 -3.3037504 -3.3037504 -3.2772231 -3.2772231 -3.2565160 -3.2565160 -1.5159070 -1.5159070 -1.5098905 -1.5098905 -1.5085547 -1.5085547 -1.5051888 -1.5051888 -1.5033698 -1.5033698 -1.5023441 -1.5023441 -1.5017887 -1.5017887 -1.5014516 -1.5014516 -1.4990751 -1.4990751 -1.4969430 -1.4969430 -0.2590350 -0.2590350 -0.0457338 -0.0457338 0.2145376 0.2145376 0.3646801 0.3646801 0.4645244 0.4645244 0.5000135 0.5000135 0.5078732 0.5078732 0.5431647 0.5431647 0.5521901 0.5521901 0.7481885 0.7481885 0.7965227 0.7965227 0.8014918 0.8014918 1.0084989 1.0084989 1.1643142 1.1643142 1.2115596 1.2115596 1.3074613 1.3074613 1.3609481 1.3609481 1.4049556 1.4049556 1.4506725 1.4506725 1.5272874 1.5272874 1.5773689 1.5773689 1.6499111 1.6499111 1.6915566 1.6915566 1.7076489 1.7076489 1.7751278 1.7751278 1.7911888 1.7911888 1.8536675 1.8536675 1.9277004 1.9277004 1.9772842 1.9772842 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 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= 0.00000 0.50000 0.06278 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5141076 -6.5140536 -6.5140536 -6.5119837 -6.5119837 -6.5116756 -6.5116756 -6.5045730 -6.5045730 -6.5045209 -6.5045209 -5.7619182 -5.7619182 -3.3037496 -3.3037496 -3.2772232 -3.2772232 -3.2565160 -3.2565160 -1.5159115 -1.5159115 -1.5098966 -1.5098966 -1.5085526 -1.5085526 -1.5051867 -1.5051867 -1.5033714 -1.5033714 -1.5023436 -1.5023436 -1.5017872 -1.5017872 -1.5014502 -1.5014502 -1.4990752 -1.4990752 -1.4969433 -1.4969433 -0.2591081 -0.2591081 -0.0457916 -0.0457916 0.2144676 0.2144676 0.3646238 0.3646238 0.4645638 0.4645638 0.5000800 0.5000800 0.5078440 0.5078440 0.5431929 0.5431929 0.5521658 0.5521658 0.7483213 0.7483213 0.7964880 0.7964880 0.8018363 0.8018363 1.0091561 1.0091561 1.1643611 1.1643611 1.2108888 1.2108888 1.3080142 1.3080142 1.3610060 1.3610060 1.4051110 1.4051110 1.4504045 1.4504045 1.5273048 1.5273048 1.5766703 1.5766703 1.6499996 1.6499996 1.6917848 1.6917848 1.7077874 1.7077874 1.7750702 1.7750702 1.7910454 1.7910454 1.8537699 1.8537699 1.9269448 1.9269448 1.9769912 1.9769912 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 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)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.06222 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5141075 -6.5140535 -6.5140535 -6.5119837 -6.5119837 -6.5116756 -6.5116756 -6.5045731 -6.5045731 -6.5045209 -6.5045209 -5.7619182 -5.7619182 -3.3037488 -3.3037488 -3.2772233 -3.2772233 -3.2565161 -3.2565161 -1.5159159 -1.5159159 -1.5099025 -1.5099025 -1.5085505 -1.5085505 -1.5051846 -1.5051846 -1.5033731 -1.5033731 -1.5023431 -1.5023431 -1.5017857 -1.5017857 -1.5014487 -1.5014487 -1.4990753 -1.4990753 -1.4969435 -1.4969435 -0.2591806 -0.2591806 -0.0458488 -0.0458488 0.2143983 0.2143983 0.3645680 0.3645680 0.4646028 0.4646028 0.5001459 0.5001459 0.5078149 0.5078149 0.5432206 0.5432206 0.5521416 0.5521416 0.7484510 0.7484510 0.7964525 0.7964525 0.8021833 0.8021833 1.0098101 1.0098101 1.1644066 1.1644066 1.2102210 1.2102210 1.3085649 1.3085649 1.3610658 1.3610658 1.4052563 1.4052563 1.4501472 1.4501472 1.5273166 1.5273166 1.5759825 1.5759825 1.6500796 1.6500796 1.6919780 1.6919780 1.7079648 1.7079648 1.7750129 1.7750129 1.7909041 1.7909041 1.8538778 1.8538778 1.9261855 1.9261855 1.9767005 1.9767005 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 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= 0.00000 0.50000 0.06167 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5141074 -6.5140534 -6.5140534 -6.5119837 -6.5119837 -6.5116756 -6.5116756 -6.5045731 -6.5045731 -6.5045209 -6.5045209 -5.7619183 -5.7619183 -3.3037480 -3.3037480 -3.2772234 -3.2772234 -3.2565162 -3.2565162 -1.5159203 -1.5159203 -1.5099085 -1.5099085 -1.5085484 -1.5085484 -1.5051826 -1.5051826 -1.5033746 -1.5033746 -1.5023426 -1.5023426 -1.5017842 -1.5017842 -1.5014472 -1.5014472 -1.4990754 -1.4990754 -1.4969438 -1.4969438 -0.2592524 -0.2592524 -0.0459056 -0.0459056 0.2143295 0.2143295 0.3645127 0.3645127 0.4646416 0.4646416 0.5002112 0.5002112 0.5077860 0.5077860 0.5432478 0.5432478 0.5521177 0.5521177 0.7485774 0.7485774 0.7964164 0.7964164 0.8025325 0.8025325 1.0104609 1.0104609 1.1644506 1.1644506 1.2095562 1.2095562 1.3091134 1.3091134 1.3611276 1.3611276 1.4053916 1.4053916 1.4499008 1.4499008 1.5273223 1.5273223 1.5753062 1.5753062 1.6501511 1.6501511 1.6921357 1.6921357 1.7081815 1.7081815 1.7749559 1.7749559 1.7907649 1.7907649 1.8539910 1.8539910 1.9254226 1.9254226 1.9764122 1.9764122 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06112 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5141078 -6.5140544 -6.5140544 -6.5119839 -6.5119839 -6.5116762 -6.5116762 -6.5045742 -6.5045742 -6.5045209 -6.5045209 -5.7619183 -5.7619183 -3.3037476 -3.3037476 -3.2772235 -3.2772235 -3.2565165 -3.2565165 -1.5159248 -1.5159248 -1.5099177 -1.5099177 -1.5085519 -1.5085519 -1.5051896 -1.5051896 -1.5033776 -1.5033776 -1.5023510 -1.5023510 -1.5017841 -1.5017841 -1.5014847 -1.5014847 -1.4990797 -1.4990797 -1.4969470 -1.4969470 -0.2593237 -0.2593237 -0.0459620 -0.0459620 0.2142612 0.2142612 0.3644568 0.3644568 0.4646800 0.4646800 0.5002673 0.5002673 0.5077570 0.5077570 0.5432730 0.5432730 0.5520902 0.5520902 0.7486996 0.7486996 0.7963790 0.7963790 0.8028834 0.8028834 1.0111070 1.0111070 1.1644930 1.1644930 1.2088941 1.2088941 1.3096555 1.3096555 1.3611912 1.3611912 1.4055139 1.4055139 1.4496589 1.4496589 1.5273045 1.5273045 1.5746416 1.5746416 1.6502101 1.6502101 1.6922582 1.6922582 1.7084197 1.7084197 1.7748821 1.7748821 1.7906279 1.7906279 1.8541084 1.8541084 1.9246548 1.9246548 1.9761241 1.9761241 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)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.06057 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5141078 -6.5140543 -6.5140543 -6.5119839 -6.5119839 -6.5116762 -6.5116762 -6.5045742 -6.5045742 -6.5045209 -6.5045209 -5.7619184 -5.7619184 -3.3037469 -3.3037469 -3.2772235 -3.2772235 -3.2565166 -3.2565166 -1.5159291 -1.5159291 -1.5099235 -1.5099235 -1.5085499 -1.5085499 -1.5051876 -1.5051876 -1.5033792 -1.5033792 -1.5023505 -1.5023505 -1.5017826 -1.5017826 -1.5014834 -1.5014834 -1.4990798 -1.4990798 -1.4969472 -1.4969472 -0.2593942 -0.2593942 -0.0460177 -0.0460177 0.2141937 0.2141937 0.3644024 0.3644024 0.4647182 0.4647182 0.5003313 0.5003313 0.5077286 0.5077286 0.5432992 0.5432992 0.5520667 0.5520667 0.7488199 0.7488199 0.7963423 0.7963423 0.8032361 0.8032361 1.0117514 1.0117514 1.1645340 1.1645340 1.2082357 1.2082357 1.3101988 1.3101988 1.3612568 1.3612568 1.4056296 1.4056296 1.4494340 1.4494340 1.5272962 1.5272962 1.5739901 1.5739901 1.6502642 1.6502642 1.6923466 1.6923466 1.7087133 1.7087133 1.7748257 1.7748257 1.7904933 1.7904933 1.8542317 1.8542317 1.9238858 1.9238858 1.9758397 1.9758397 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= 0.00000 0.50000 0.06002 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5141077 -6.5140542 -6.5140542 -6.5119839 -6.5119839 -6.5116762 -6.5116762 -6.5045743 -6.5045743 -6.5045209 -6.5045209 -5.7619184 -5.7619184 -3.3037461 -3.3037461 -3.2772236 -3.2772236 -3.2565167 -3.2565167 -1.5159333 -1.5159333 -1.5099293 -1.5099293 -1.5085479 -1.5085479 -1.5051856 -1.5051856 -1.5033808 -1.5033808 -1.5023500 -1.5023500 -1.5017811 -1.5017811 -1.5014821 -1.5014821 -1.4990799 -1.4990799 -1.4969475 -1.4969475 -0.2594641 -0.2594641 -0.0460730 -0.0460730 0.2141267 0.2141267 0.3643484 0.3643484 0.4647561 0.4647561 0.5003948 0.5003948 0.5077004 0.5077004 0.5433249 0.5433249 0.5520434 0.5520434 0.7489373 0.7489373 0.7963055 0.7963055 0.8035903 0.8035903 1.0123924 1.0123924 1.1645734 1.1645734 1.2075808 1.2075808 1.3107392 1.3107392 1.3613243 1.3613243 1.4057357 1.4057357 1.4492200 1.4492200 1.5272801 1.5272801 1.5733521 1.5733521 1.6503094 1.6503094 1.6924018 1.6924018 1.7090439 1.7090439 1.7747695 1.7747695 1.7903610 1.7903610 1.8543597 1.8543597 1.9231139 1.9231139 1.9755572 1.9755572 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.05947 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5141076 -6.5140541 -6.5140541 -6.5119839 -6.5119839 -6.5116762 -6.5116762 -6.5045743 -6.5045743 -6.5045209 -6.5045209 -5.7619184 -5.7619184 -3.3037453 -3.3037453 -3.2772237 -3.2772237 -3.2565167 -3.2565167 -1.5159376 -1.5159376 -1.5099350 -1.5099350 -1.5085459 -1.5085459 -1.5051836 -1.5051836 -1.5033823 -1.5033823 -1.5023495 -1.5023495 -1.5017797 -1.5017797 -1.5014808 -1.5014808 -1.4990800 -1.4990800 -1.4969477 -1.4969477 -0.2595334 -0.2595334 -0.0461278 -0.0461278 0.2140604 0.2140604 0.3642950 0.3642950 0.4647937 0.4647937 0.5004577 0.5004577 0.5076724 0.5076724 0.5433502 0.5433502 0.5520203 0.5520203 0.7490517 0.7490517 0.7962687 0.7962687 0.8039457 0.8039457 1.0130302 1.0130302 1.1646114 1.1646114 1.2069293 1.2069293 1.3112766 1.3112766 1.3613936 1.3613936 1.4058322 1.4058322 1.4490170 1.4490170 1.5272555 1.5272555 1.5727282 1.5727282 1.6503456 1.6503456 1.6924257 1.6924257 1.7094098 1.7094098 1.7747137 1.7747137 1.7902311 1.7902311 1.8544924 1.8544924 1.9223394 1.9223394 1.9752764 1.9752764 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) : 0.1 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 15 712 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.05892 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141076 -6.5141076 -6.5140540 -6.5140540 -6.5119839 -6.5119839 -6.5116762 -6.5116762 -6.5045743 -6.5045743 -6.5045209 -6.5045209 -5.7619185 -5.7619185 -3.3037446 -3.3037446 -3.2772238 -3.2772238 -3.2565168 -3.2565168 -1.5159418 -1.5159418 -1.5099406 -1.5099406 -1.5085439 -1.5085439 -1.5051816 -1.5051816 -1.5033838 -1.5033838 -1.5023490 -1.5023490 -1.5017782 -1.5017782 -1.5014795 -1.5014795 -1.4990801 -1.4990801 -1.4969480 -1.4969480 -0.2596020 -0.2596020 -0.0461821 -0.0461821 0.2139946 0.2139946 0.3642420 0.3642420 0.4648311 0.4648311 0.5005199 0.5005199 0.5076447 0.5076447 0.5433750 0.5433750 0.5519974 0.5519974 0.7491633 0.7491633 0.7962318 0.7962318 0.8043023 0.8043023 1.0136645 1.0136645 1.1646479 1.1646479 1.2062814 1.2062814 1.3118107 1.3118107 1.3614649 1.3614649 1.4059195 1.4059195 1.4488247 1.4488247 1.5272216 1.5272216 1.5721192 1.5721192 1.6503728 1.6503728 1.6924203 1.6924203 1.7098091 1.7098091 1.7746581 1.7746581 1.7901037 1.7901037 1.8546295 1.8546295 1.9215626 1.9215626 1.9749972 1.9749972 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) : 0.1 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 15 712 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.05837 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141075 -6.5141075 -6.5140539 -6.5140539 -6.5119840 -6.5119840 -6.5116762 -6.5116762 -6.5045743 -6.5045743 -6.5045208 -6.5045208 -5.7619185 -5.7619185 -3.3037438 -3.3037438 -3.2772238 -3.2772238 -3.2565168 -3.2565168 -1.5159459 -1.5159459 -1.5099462 -1.5099462 -1.5085419 -1.5085419 -1.5051797 -1.5051797 -1.5033853 -1.5033853 -1.5023485 -1.5023485 -1.5017767 -1.5017767 -1.5014783 -1.5014783 -1.4990802 -1.4990802 -1.4969482 -1.4969482 -0.2596700 -0.2596700 -0.0462359 -0.0462359 0.2139294 0.2139294 0.3641895 0.3641895 0.4648682 0.4648682 0.5005816 0.5005816 0.5076171 0.5076171 0.5433993 0.5433993 0.5519748 0.5519748 0.7492721 0.7492721 0.7961949 0.7961949 0.8046598 0.8046598 1.0142954 1.0142954 1.1646829 1.1646829 1.2056372 1.2056372 1.3123415 1.3123415 1.3615381 1.3615381 1.4059976 1.4059976 1.4486432 1.4486432 1.5271779 1.5271779 1.5715258 1.5715258 1.6503907 1.6503907 1.6923878 1.6923878 1.7102396 1.7102396 1.7746028 1.7746028 1.7899789 1.7899789 1.8547708 1.8547708 1.9207837 1.9207837 1.9747194 1.9747194 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.05782 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5141074 -6.5140538 -6.5140538 -6.5119840 -6.5119840 -6.5116762 -6.5116762 -6.5045743 -6.5045743 -6.5045208 -6.5045208 -5.7619186 -5.7619186 -3.3037431 -3.3037431 -3.2772239 -3.2772239 -3.2565169 -3.2565169 -1.5159500 -1.5159500 -1.5099518 -1.5099518 -1.5085399 -1.5085399 -1.5051777 -1.5051777 -1.5033868 -1.5033868 -1.5023481 -1.5023481 -1.5017753 -1.5017753 -1.5014770 -1.5014770 -1.4990803 -1.4990803 -1.4969484 -1.4969484 -0.2597374 -0.2597374 -0.0462892 -0.0462892 0.2138649 0.2138649 0.3641374 0.3641374 0.4649050 0.4649050 0.5006427 0.5006427 0.5075898 0.5075898 0.5434232 0.5434232 0.5519523 0.5519523 0.7493781 0.7493781 0.7961582 0.7961582 0.8050181 0.8050181 1.0149228 1.0149228 1.1647164 1.1647164 1.2049967 1.2049967 1.3128687 1.3128687 1.3616132 1.3616132 1.4060669 1.4060669 1.4484725 1.4484725 1.5271237 1.5271237 1.5709488 1.5709488 1.6503994 1.6503994 1.6923304 1.6923304 1.7106991 1.7106991 1.7745478 1.7745478 1.7898566 1.7898566 1.8549161 1.8549161 1.9200029 1.9200029 1.9744430 1.9744430 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)) : 0.030 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05727 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5141074 -6.5140537 -6.5140537 -6.5119840 -6.5119840 -6.5116762 -6.5116762 -6.5045744 -6.5045744 -6.5045208 -6.5045208 -5.7619186 -5.7619186 -3.3037423 -3.3037423 -3.2772240 -3.2772240 -3.2565170 -3.2565170 -1.5159541 -1.5159541 -1.5099572 -1.5099572 -1.5085380 -1.5085380 -1.5051758 -1.5051758 -1.5033883 -1.5033883 -1.5023476 -1.5023476 -1.5017738 -1.5017738 -1.5014757 -1.5014757 -1.4990804 -1.4990804 -1.4969487 -1.4969487 -0.2598041 -0.2598041 -0.0463419 -0.0463419 0.2138010 0.2138010 0.3640858 0.3640858 0.4649415 0.4649415 0.5007032 0.5007032 0.5075628 0.5075628 0.5434466 0.5434466 0.5519301 0.5519301 0.7494814 0.7494814 0.7961215 0.7961215 0.8053771 0.8053771 1.0155467 1.0155467 1.1647484 1.1647484 1.2043602 1.2043602 1.3133921 1.3133921 1.3616901 1.3616901 1.4061276 1.4061276 1.4483124 1.4483124 1.5270583 1.5270583 1.5703889 1.5703889 1.6503986 1.6503986 1.6922506 1.6922506 1.7111852 1.7111852 1.7744930 1.7744930 1.7897370 1.7897370 1.8550653 1.8550653 1.9192204 1.9192204 1.9741677 1.9741677 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)) : 0.030 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= 0.00000 0.50000 0.05672 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5141073 -6.5140536 -6.5140536 -6.5119840 -6.5119840 -6.5116762 -6.5116762 -6.5045744 -6.5045744 -6.5045208 -6.5045208 -5.7619187 -5.7619187 -3.3037416 -3.3037416 -3.2772240 -3.2772240 -3.2565170 -3.2565170 -1.5159581 -1.5159581 -1.5099627 -1.5099627 -1.5085361 -1.5085361 -1.5051739 -1.5051739 -1.5033898 -1.5033898 -1.5023471 -1.5023471 -1.5017724 -1.5017724 -1.5014745 -1.5014745 -1.4990804 -1.4990804 -1.4969489 -1.4969489 -0.2598702 -0.2598702 -0.0463942 -0.0463942 0.2137376 0.2137376 0.3640347 0.3640347 0.4649777 0.4649777 0.5007630 0.5007630 0.5075360 0.5075360 0.5434695 0.5434695 0.5519081 0.5519081 0.7495822 0.7495822 0.7960851 0.7960851 0.8057366 0.8057366 1.0161670 1.0161670 1.1647789 1.1647789 1.2037277 1.2037277 1.3139116 1.3139116 1.3617688 1.3617688 1.4061800 1.4061800 1.4481628 1.4481628 1.5269809 1.5269809 1.5698468 1.5698468 1.6503883 1.6503883 1.6921507 1.6921507 1.7116957 1.7116957 1.7744385 1.7744385 1.7896202 1.7896202 1.8552180 1.8552180 1.9184365 1.9184365 1.9738936 1.9738936 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05617 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5141072 -6.5140535 -6.5140535 -6.5119840 -6.5119840 -6.5116762 -6.5116762 -6.5045744 -6.5045744 -6.5045208 -6.5045208 -5.7619187 -5.7619187 -3.3037409 -3.3037409 -3.2772241 -3.2772241 -3.2565171 -3.2565171 -1.5159621 -1.5159621 -1.5099681 -1.5099681 -1.5085342 -1.5085342 -1.5051720 -1.5051720 -1.5033912 -1.5033912 -1.5023467 -1.5023467 -1.5017710 -1.5017710 -1.5014732 -1.5014732 -1.4990805 -1.4990805 -1.4969491 -1.4969491 -0.2599357 -0.2599357 -0.0464460 -0.0464460 0.2136749 0.2136749 0.3639841 0.3639841 0.4650136 0.4650136 0.5008223 0.5008223 0.5075094 0.5075094 0.5434920 0.5434920 0.5518863 0.5518863 0.7496803 0.7496803 0.7960487 0.7960487 0.8060966 0.8060966 1.0167837 1.0167837 1.1648079 1.1648079 1.2030992 1.2030992 1.3144271 1.3144271 1.3618493 1.3618493 1.4062244 1.4062244 1.4480236 1.4480236 1.5268909 1.5268909 1.5693233 1.5693233 1.6503684 1.6503684 1.6920329 1.6920329 1.7122284 1.7122284 1.7743843 1.7743843 1.7895061 1.7895061 1.8553742 1.8553742 1.9176515 1.9176515 1.9736205 1.9736205 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.05562 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5141072 -6.5140534 -6.5140534 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045744 -6.5045744 -6.5045208 -6.5045208 -5.7619187 -5.7619187 -3.3037401 -3.3037401 -3.2772242 -3.2772242 -3.2565171 -3.2565171 -1.5159661 -1.5159661 -1.5099734 -1.5099734 -1.5085323 -1.5085323 -1.5051701 -1.5051701 -1.5033927 -1.5033927 -1.5023463 -1.5023463 -1.5017696 -1.5017696 -1.5014720 -1.5014720 -1.4990806 -1.4990806 -1.4969494 -1.4969494 -0.2600005 -0.2600005 -0.0464973 -0.0464973 0.2136127 0.2136127 0.3639339 0.3639339 0.4650493 0.4650493 0.5008809 0.5008809 0.5074830 0.5074830 0.5435140 0.5435140 0.5518647 0.5518647 0.7497759 0.7497759 0.7960126 0.7960126 0.8064568 0.8064568 1.0173968 1.0173968 1.1648354 1.1648354 1.2024750 1.2024750 1.3149383 1.3149383 1.3619315 1.3619315 1.4062612 1.4062612 1.4478946 1.4478946 1.5267876 1.5267876 1.5688190 1.5688190 1.6503388 1.6503388 1.6918993 1.6918993 1.7127813 1.7127813 1.7743303 1.7743303 1.7893949 1.7893949 1.8555335 1.8555335 1.9168655 1.9168655 1.9733482 1.9733482 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= 0.00000 0.50000 0.05507 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5141071 -6.5140534 -6.5140534 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045745 -6.5045745 -6.5045208 -6.5045208 -5.7619188 -5.7619188 -3.3037394 -3.3037394 -3.2772243 -3.2772243 -3.2565172 -3.2565172 -1.5159700 -1.5159700 -1.5099787 -1.5099787 -1.5085304 -1.5085304 -1.5051683 -1.5051683 -1.5033941 -1.5033941 -1.5023458 -1.5023458 -1.5017682 -1.5017682 -1.5014708 -1.5014708 -1.4990807 -1.4990807 -1.4969496 -1.4969496 -0.2600646 -0.2600646 -0.0465481 -0.0465481 0.2135512 0.2135512 0.3638843 0.3638843 0.4650846 0.4650846 0.5009390 0.5009390 0.5074569 0.5074569 0.5435356 0.5435356 0.5518434 0.5518434 0.7498691 0.7498691 0.7959768 0.7959768 0.8068173 0.8068173 1.0180062 1.0180062 1.1648613 1.1648613 1.2018550 1.2018550 1.3154451 1.3154451 1.3620155 1.3620155 1.4062907 1.4062907 1.4477756 1.4477756 1.5266704 1.5266704 1.5683348 1.5683348 1.6502994 1.6502994 1.6917520 1.6917520 1.7133525 1.7133525 1.7742767 1.7742767 1.7892866 1.7892866 1.8556958 1.8556958 1.9160788 1.9160788 1.9730767 1.9730767 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)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05452 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5141070 -6.5140533 -6.5140533 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045745 -6.5045745 -6.5045208 -6.5045208 -5.7619188 -5.7619188 -3.3037387 -3.3037387 -3.2772243 -3.2772243 -3.2565172 -3.2565172 -1.5159739 -1.5159739 -1.5099839 -1.5099839 -1.5085285 -1.5085285 -1.5051664 -1.5051664 -1.5033955 -1.5033955 -1.5023454 -1.5023454 -1.5017668 -1.5017668 -1.5014695 -1.5014695 -1.4990808 -1.4990808 -1.4969498 -1.4969498 -0.2601282 -0.2601282 -0.0465984 -0.0465984 0.2134903 0.2134903 0.3638351 0.3638351 0.4651196 0.4651196 0.5009964 0.5009964 0.5074311 0.5074311 0.5435568 0.5435568 0.5518223 0.5518223 0.7499599 0.7499599 0.7959411 0.7959411 0.8071778 0.8071778 1.0186118 1.0186118 1.1648858 1.1648858 1.2012394 1.2012394 1.3159473 1.3159473 1.3621010 1.3621010 1.4063133 1.4063133 1.4476665 1.4476665 1.5265386 1.5265386 1.5678713 1.5678713 1.6502500 1.6502500 1.6915927 1.6915927 1.7139401 1.7139401 1.7742233 1.7742233 1.7891812 1.7891812 1.8558608 1.8558608 1.9152917 1.9152917 1.9728060 1.9728060 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05396 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5141070 -6.5140532 -6.5140532 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045745 -6.5045745 -6.5045208 -6.5045208 -5.7619189 -5.7619189 -3.3037380 -3.3037380 -3.2772244 -3.2772244 -3.2565173 -3.2565173 -1.5159778 -1.5159778 -1.5099891 -1.5099891 -1.5085267 -1.5085267 -1.5051646 -1.5051646 -1.5033969 -1.5033969 -1.5023449 -1.5023449 -1.5017654 -1.5017654 -1.5014683 -1.5014683 -1.4990808 -1.4990808 -1.4969500 -1.4969500 -0.2601911 -0.2601911 -0.0466482 -0.0466482 0.2134300 0.2134300 0.3637864 0.3637864 0.4651544 0.4651544 0.5010533 0.5010533 0.5074055 0.5074055 0.5435775 0.5435775 0.5518014 0.5518014 0.7500483 0.7500483 0.7959057 0.7959057 0.8075382 0.8075382 1.0192136 1.0192136 1.1649087 1.1649087 1.2006283 1.2006283 1.3164448 1.3164448 1.3621882 1.3621882 1.4063294 1.4063294 1.4475671 1.4475671 1.5263916 1.5263916 1.5674291 1.5674291 1.6501907 1.6501907 1.6914231 1.6914231 1.7145426 1.7145426 1.7741702 1.7741702 1.7890788 1.7890788 1.8560283 1.8560283 1.9145044 1.9145044 1.9725358 1.9725358 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 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= 0.00000 0.50000 0.05341 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5141069 -6.5140531 -6.5140531 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045745 -6.5045745 -6.5045208 -6.5045208 -5.7619189 -5.7619189 -3.3037373 -3.3037373 -3.2772245 -3.2772245 -3.2565174 -3.2565174 -1.5159816 -1.5159816 -1.5099942 -1.5099942 -1.5085248 -1.5085248 -1.5051628 -1.5051628 -1.5033983 -1.5033983 -1.5023445 -1.5023445 -1.5017640 -1.5017640 -1.5014671 -1.5014671 -1.4990809 -1.4990809 -1.4969502 -1.4969502 -0.2602533 -0.2602533 -0.0466975 -0.0466975 0.2133703 0.2133703 0.3637381 0.3637381 0.4651888 0.4651888 0.5011095 0.5011095 0.5073802 0.5073802 0.5435978 0.5435978 0.5517808 0.5517808 0.7501344 0.7501344 0.7958706 0.7958706 0.8078985 0.8078985 1.0198116 1.0198116 1.1649301 1.1649301 1.2000217 1.2000217 1.3169374 1.3169374 1.3622770 1.3622770 1.4063395 1.4063395 1.4474770 1.4474770 1.5262288 1.5262288 1.5670089 1.5670089 1.6501213 1.6501213 1.6912448 1.6912448 1.7151584 1.7151584 1.7741173 1.7741173 1.7889795 1.7889795 1.8561980 1.8561980 1.9137172 1.9137172 1.9722661 1.9722661 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05286 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5141069 -6.5140530 -6.5140530 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045745 -6.5045745 -6.5045208 -6.5045208 -5.7619189 -5.7619189 -3.3037367 -3.3037367 -3.2772245 -3.2772245 -3.2565174 -3.2565174 -1.5159853 -1.5159853 -1.5099993 -1.5099993 -1.5085230 -1.5085230 -1.5051610 -1.5051610 -1.5033997 -1.5033997 -1.5023441 -1.5023441 -1.5017627 -1.5017627 -1.5014659 -1.5014659 -1.4990809 -1.4990809 -1.4969504 -1.4969504 -0.2603150 -0.2603150 -0.0467463 -0.0467463 0.2133112 0.2133112 0.3636903 0.3636903 0.4652230 0.4652230 0.5011651 0.5011651 0.5073551 0.5073551 0.5436177 0.5436177 0.5517603 0.5517603 0.7502182 0.7502182 0.7958357 0.7958357 0.8082585 0.8082585 1.0204057 1.0204057 1.1649499 1.1649499 1.1994199 1.1994199 1.3174250 1.3174250 1.3623671 1.3623671 1.4063439 1.4063439 1.4473962 1.4473962 1.5260497 1.5260497 1.5666113 1.5666113 1.6500417 1.6500417 1.6910591 1.6910591 1.7157863 1.7157863 1.7740647 1.7740647 1.7888834 1.7888834 1.8563697 1.8563697 1.9129304 1.9129304 1.9719968 1.9719968 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= 0.00000 0.50000 0.05231 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5141068 -6.5140529 -6.5140529 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045746 -6.5045746 -6.5045208 -6.5045208 -5.7619190 -5.7619190 -3.3037360 -3.3037360 -3.2772246 -3.2772246 -3.2565175 -3.2565175 -1.5159891 -1.5159891 -1.5100043 -1.5100043 -1.5085212 -1.5085212 -1.5051592 -1.5051592 -1.5034010 -1.5034010 -1.5023437 -1.5023437 -1.5017613 -1.5017613 -1.5014647 -1.5014647 -1.4990810 -1.4990810 -1.4969506 -1.4969506 -0.2603760 -0.2603760 -0.0467946 -0.0467946 0.2132527 0.2132527 0.3636431 0.3636431 0.4652568 0.4652568 0.5012201 0.5012201 0.5073303 0.5073303 0.5436372 0.5436372 0.5517401 0.5517401 0.7502999 0.7502999 0.7958011 0.7958011 0.8086182 0.8086182 1.0209959 1.0209959 1.1649682 1.1649682 1.1988228 1.1988228 1.3179074 1.3179074 1.3624587 1.3624587 1.4063432 1.4063432 1.4473243 1.4473243 1.5258537 1.5258537 1.5662368 1.5662368 1.6499519 1.6499519 1.6908674 1.6908674 1.7164249 1.7164249 1.7740125 1.7740125 1.7887904 1.7887904 1.8565430 1.8565430 1.9121442 1.9121442 1.9717279 1.9717279 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)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05176 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5141067 -6.5140528 -6.5140528 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045746 -6.5045746 -6.5045208 -6.5045208 -5.7619190 -5.7619190 -3.3037353 -3.3037353 -3.2772246 -3.2772246 -3.2565175 -3.2565175 -1.5159928 -1.5159928 -1.5100093 -1.5100093 -1.5085194 -1.5085194 -1.5051574 -1.5051574 -1.5034024 -1.5034024 -1.5023433 -1.5023433 -1.5017600 -1.5017600 -1.5014635 -1.5014635 -1.4990810 -1.4990810 -1.4969508 -1.4969508 -0.2604363 -0.2604363 -0.0468423 -0.0468423 0.2131948 0.2131948 0.3635962 0.3635962 0.4652904 0.4652904 0.5012745 0.5012745 0.5073058 0.5073058 0.5436562 0.5436562 0.5517201 0.5517201 0.7503794 0.7503794 0.7957668 0.7957668 0.8089773 0.8089773 1.0215821 1.0215821 1.1649849 1.1649849 1.1982305 1.1982305 1.3183844 1.3183844 1.3625516 1.3625516 1.4063379 1.4063379 1.4472611 1.4472611 1.5256405 1.5256405 1.5658858 1.5658858 1.6498518 1.6498518 1.6906707 1.6906707 1.7170733 1.7170733 1.7739605 1.7739605 1.7887006 1.7887006 1.8567178 1.8567178 1.9113590 1.9113590 1.9714592 1.9714592 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= 0.00000 0.50000 0.05121 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5141067 -6.5140528 -6.5140528 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045746 -6.5045746 -6.5045208 -6.5045208 -5.7619190 -5.7619190 -3.3037346 -3.3037346 -3.2772247 -3.2772247 -3.2565176 -3.2565176 -1.5159964 -1.5159964 -1.5100142 -1.5100142 -1.5085177 -1.5085177 -1.5051557 -1.5051557 -1.5034037 -1.5034037 -1.5023429 -1.5023429 -1.5017587 -1.5017587 -1.5014623 -1.5014623 -1.4990811 -1.4990811 -1.4969510 -1.4969510 -0.2604960 -0.2604960 -0.0468896 -0.0468896 0.2131375 0.2131375 0.3635499 0.3635499 0.4653236 0.4653236 0.5013283 0.5013283 0.5072815 0.5072815 0.5436749 0.5436749 0.5517004 0.5517004 0.7504568 0.7504568 0.7957328 0.7957328 0.8093359 0.8093359 1.0221642 1.0221642 1.1650000 1.1650000 1.1976433 1.1976433 1.3188561 1.3188561 1.3626457 1.3626457 1.4063283 1.4063283 1.4472063 1.4472063 1.5254096 1.5254096 1.5655588 1.5655588 1.6497412 1.6497412 1.6904702 1.6904702 1.7177303 1.7177303 1.7739088 1.7739088 1.7886142 1.7886142 1.8568937 1.8568937 1.9105749 1.9105749 1.9711907 1.9711907 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05066 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5141066 -6.5140527 -6.5140527 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045746 -6.5045746 -6.5045207 -6.5045207 -5.7619191 -5.7619191 -3.3037340 -3.3037340 -3.2772248 -3.2772248 -3.2565176 -3.2565176 -1.5160000 -1.5160000 -1.5100190 -1.5100190 -1.5085159 -1.5085159 -1.5051539 -1.5051539 -1.5034050 -1.5034050 -1.5023425 -1.5023425 -1.5017574 -1.5017574 -1.5014612 -1.5014612 -1.4990811 -1.4990811 -1.4969512 -1.4969512 -0.2605551 -0.2605551 -0.0469364 -0.0469364 0.2130808 0.2130808 0.3635041 0.3635041 0.4653566 0.4653566 0.5013814 0.5013814 0.5072575 0.5072575 0.5436931 0.5436931 0.5516809 0.5516809 0.7505322 0.7505322 0.7956992 0.7956992 0.8096938 0.8096938 1.0227423 1.0227423 1.1650135 1.1650135 1.1970611 1.1970611 1.3193221 1.3193221 1.3627408 1.3627408 1.4063151 1.4063151 1.4471597 1.4471597 1.5251607 1.5251607 1.5652562 1.5652562 1.6496203 1.6496203 1.6902667 1.6902667 1.7183950 1.7183950 1.7738573 1.7738573 1.7885311 1.7885311 1.8570704 1.8570704 1.9097924 1.9097924 1.9709223 1.9709223 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)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.05011 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5141066 -6.5140526 -6.5140526 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045746 -6.5045746 -6.5045207 -6.5045207 -5.7619191 -5.7619191 -3.3037333 -3.3037333 -3.2772248 -3.2772248 -3.2565177 -3.2565177 -1.5160036 -1.5160036 -1.5100238 -1.5100238 -1.5085142 -1.5085142 -1.5051522 -1.5051522 -1.5034063 -1.5034063 -1.5023421 -1.5023421 -1.5017560 -1.5017560 -1.5014600 -1.5014600 -1.4990812 -1.4990812 -1.4969514 -1.4969514 -0.2606136 -0.2606136 -0.0469827 -0.0469827 0.2130247 0.2130247 0.3634587 0.3634587 0.4653892 0.4653892 0.5014340 0.5014340 0.5072338 0.5072338 0.5437110 0.5437110 0.5516616 0.5516616 0.7506056 0.7506056 0.7956658 0.7956658 0.8100509 0.8100509 1.0233162 1.0233162 1.1650253 1.1650253 1.1964840 1.1964840 1.3197824 1.3197824 1.3628370 1.3628370 1.4062987 1.4062987 1.4471208 1.4471208 1.5248936 1.5248936 1.5649782 1.5649782 1.6494888 1.6494888 1.6900611 1.6900611 1.7190668 1.7190668 1.7738062 1.7738062 1.7884514 1.7884514 1.8572475 1.8572475 1.9090117 1.9090117 1.9706540 1.9706540 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)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04956 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5141065 -6.5140525 -6.5140525 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045747 -6.5045747 -6.5045207 -6.5045207 -5.7619192 -5.7619192 -3.3037327 -3.3037327 -3.2772249 -3.2772249 -3.2565177 -3.2565177 -1.5160071 -1.5160071 -1.5100286 -1.5100286 -1.5085124 -1.5085124 -1.5051505 -1.5051505 -1.5034076 -1.5034076 -1.5023417 -1.5023417 -1.5017548 -1.5017548 -1.5014589 -1.5014589 -1.4990812 -1.4990812 -1.4969516 -1.4969516 -0.2606714 -0.2606714 -0.0470285 -0.0470285 0.2129693 0.2129693 0.3634138 0.3634138 0.4654215 0.4654215 0.5014859 0.5014859 0.5072103 0.5072103 0.5437284 0.5437284 0.5516426 0.5516426 0.7506770 0.7506770 0.7956327 0.7956327 0.8104072 0.8104072 1.0238860 1.0238860 1.1650355 1.1650355 1.1959122 1.1959122 1.3202368 1.3202368 1.3629341 1.3629341 1.4062796 1.4062796 1.4470896 1.4470896 1.5246082 1.5246082 1.5647250 1.5647250 1.6493468 1.6493468 1.6898542 1.6898542 1.7197446 1.7197446 1.7737554 1.7737554 1.7883751 1.7883751 1.8574249 1.8574249 1.9082332 1.9082332 1.9703856 1.9703856 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04901 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5141064 -6.5140524 -6.5140524 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045747 -6.5045747 -6.5045207 -6.5045207 -5.7619192 -5.7619192 -3.3037320 -3.3037320 -3.2772250 -3.2772250 -3.2565178 -3.2565178 -1.5160106 -1.5160106 -1.5100333 -1.5100333 -1.5085107 -1.5085107 -1.5051488 -1.5051488 -1.5034088 -1.5034088 -1.5023413 -1.5023413 -1.5017535 -1.5017535 -1.5014577 -1.5014577 -1.4990812 -1.4990812 -1.4969518 -1.4969518 -0.2607285 -0.2607285 -0.0470738 -0.0470738 0.2129144 0.2129144 0.3633694 0.3633694 0.4654535 0.4654535 0.5015371 0.5015371 0.5071871 0.5071871 0.5437455 0.5437455 0.5516237 0.5516237 0.7507465 0.7507465 0.7956000 0.7956000 0.8107624 0.8107624 1.0244515 1.0244515 1.1650441 1.1650441 1.1953458 1.1953458 1.3206853 1.3206853 1.3630320 1.3630320 1.4062585 1.4062585 1.4470655 1.4470655 1.5243043 1.5243043 1.5644967 1.5644967 1.6491943 1.6491943 1.6896466 1.6896466 1.7204280 1.7204280 1.7737049 1.7737049 1.7883024 1.7883024 1.8576020 1.8576020 1.9074572 1.9074572 1.9701172 1.9701172 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)) : 0.030 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04846 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5141064 -6.5140524 -6.5140524 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045747 -6.5045747 -6.5045207 -6.5045207 -5.7619192 -5.7619192 -3.3037314 -3.3037314 -3.2772250 -3.2772250 -3.2565178 -3.2565178 -1.5160141 -1.5160141 -1.5100379 -1.5100379 -1.5085090 -1.5085090 -1.5051471 -1.5051471 -1.5034101 -1.5034101 -1.5023410 -1.5023410 -1.5017522 -1.5017522 -1.5014566 -1.5014566 -1.4990812 -1.4990812 -1.4969519 -1.4969519 -0.2607851 -0.2607851 -0.0471185 -0.0471185 0.2128602 0.2128602 0.3633255 0.3633255 0.4654853 0.4654853 0.5015878 0.5015878 0.5071643 0.5071643 0.5437622 0.5437622 0.5516052 0.5516052 0.7508141 0.7508141 0.7955675 0.7955675 0.8111166 0.8111166 1.0250128 1.0250128 1.1650509 1.1650509 1.1947848 1.1947848 1.3211277 1.3211277 1.3631304 1.3631304 1.4062358 1.4062358 1.4470485 1.4470485 1.5239819 1.5239819 1.5642935 1.5642935 1.6490311 1.6490311 1.6894391 1.6894391 1.7211162 1.7211162 1.7736547 1.7736547 1.7882333 1.7882333 1.8577785 1.8577785 1.9066841 1.9066841 1.9698487 1.9698487 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.04791 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5141063 -6.5140523 -6.5140523 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045747 -6.5045747 -6.5045207 -6.5045207 -5.7619193 -5.7619193 -3.3037308 -3.3037308 -3.2772251 -3.2772251 -3.2565179 -3.2565179 -1.5160175 -1.5160175 -1.5100425 -1.5100425 -1.5085074 -1.5085074 -1.5051455 -1.5051455 -1.5034113 -1.5034113 -1.5023406 -1.5023406 -1.5017509 -1.5017509 -1.5014554 -1.5014554 -1.4990813 -1.4990813 -1.4969521 -1.4969521 -0.2608410 -0.2608410 -0.0471628 -0.0471628 0.2128065 0.2128065 0.3632821 0.3632821 0.4655167 0.4655167 0.5016378 0.5016378 0.5071417 0.5071417 0.5437785 0.5437785 0.5515868 0.5515868 0.7508800 0.7508800 0.7955354 0.7955354 0.8114696 0.8114696 1.0255697 1.0255697 1.1650561 1.1650561 1.1942293 1.1942293 1.3215639 1.3215639 1.3632294 1.3632294 1.4062120 1.4062120 1.4470380 1.4470380 1.5236410 1.5236410 1.5641152 1.5641152 1.6488573 1.6488573 1.6892320 1.6892320 1.7218086 1.7218086 1.7736048 1.7736048 1.7881678 1.7881678 1.8579541 1.8579541 1.9059142 1.9059142 1.9695800 1.9695800 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)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04736 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5141063 -6.5140522 -6.5140522 -6.5119840 -6.5119840 -6.5116763 -6.5116763 -6.5045747 -6.5045747 -6.5045207 -6.5045207 -5.7619193 -5.7619193 -3.3037302 -3.3037302 -3.2772251 -3.2772251 -3.2565179 -3.2565179 -1.5160209 -1.5160209 -1.5100470 -1.5100470 -1.5085057 -1.5085057 -1.5051438 -1.5051438 -1.5034125 -1.5034125 -1.5023402 -1.5023402 -1.5017497 -1.5017497 -1.5014543 -1.5014543 -1.4990813 -1.4990813 -1.4969523 -1.4969523 -0.2608962 -0.2608962 -0.0472066 -0.0472066 0.2127535 0.2127535 0.3632391 0.3632391 0.4655477 0.4655477 0.5016872 0.5016872 0.5071193 0.5071193 0.5437944 0.5437944 0.5515687 0.5515687 0.7509440 0.7509440 0.7955037 0.7955037 0.8118214 0.8118214 1.0261223 1.0261223 1.1650595 1.1650595 1.1936795 1.1936795 1.3219938 1.3219938 1.3633288 1.3633288 1.4061878 1.4061878 1.4470339 1.4470339 1.5232819 1.5232819 1.5639617 1.5639617 1.6486729 1.6486729 1.6890261 1.6890261 1.7225048 1.7225048 1.7735552 1.7735552 1.7881060 1.7881060 1.8581283 1.8581283 1.9051480 1.9051480 1.9693111 1.9693111 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04681 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5141009 -6.5140492 -6.5140492 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045746 -6.5045746 -6.5045199 -6.5045199 -5.7619193 -5.7619193 -3.3037293 -3.3037293 -3.2772251 -3.2772251 -3.2565179 -3.2565179 -1.5159716 -1.5159716 -1.5100042 -1.5100042 -1.5084647 -1.5084647 -1.5050947 -1.5050947 -1.5033922 -1.5033922 -1.5023385 -1.5023385 -1.5017222 -1.5017222 -1.5014461 -1.5014461 -1.4990756 -1.4990756 -1.4969485 -1.4969485 -0.2609507 -0.2609507 -0.0472498 -0.0472498 0.2127011 0.2127011 0.3631968 0.3631968 0.4655796 0.4655796 0.5017376 0.5017376 0.5071013 0.5071013 0.5438106 0.5438106 0.5515509 0.5515509 0.7510069 0.7510069 0.7954748 0.7954748 0.8121722 0.8121722 1.0266725 1.0266725 1.1650614 1.1650614 1.1931427 1.1931427 1.3224494 1.3224494 1.3634509 1.3634509 1.4061658 1.4061658 1.4470380 1.4470380 1.5229660 1.5229660 1.5638843 1.5638843 1.6484817 1.6484817 1.6888274 1.6888274 1.7232225 1.7232225 1.7735256 1.7735256 1.7881021 1.7881021 1.8583214 1.8583214 1.9044025 1.9044025 1.9690509 1.9690509 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04626 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141009 -6.5141009 -6.5140492 -6.5140492 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045746 -6.5045746 -6.5045199 -6.5045199 -5.7619194 -5.7619194 -3.3037287 -3.3037287 -3.2772252 -3.2772252 -3.2565180 -3.2565180 -1.5159750 -1.5159750 -1.5100087 -1.5100087 -1.5084632 -1.5084632 -1.5050932 -1.5050932 -1.5033935 -1.5033935 -1.5023382 -1.5023382 -1.5017211 -1.5017211 -1.5014450 -1.5014450 -1.4990757 -1.4990757 -1.4969486 -1.4969486 -0.2610047 -0.2610047 -0.0472926 -0.0472926 0.2126493 0.2126493 0.3631548 0.3631548 0.4656101 0.4656101 0.5017858 0.5017858 0.5070795 0.5070795 0.5438258 0.5438258 0.5515332 0.5515332 0.7510676 0.7510676 0.7954438 0.7954438 0.8125211 0.8125211 1.0272162 1.0272162 1.1650612 1.1650612 1.1926045 1.1926045 1.3228660 1.3228660 1.3635506 1.3635506 1.4061423 1.4061423 1.4470457 1.4470457 1.5225721 1.5225721 1.5637787 1.5637787 1.6482762 1.6482762 1.6886248 1.6886248 1.7239243 1.7239243 1.7734767 1.7734767 1.7880480 1.7880480 1.8584913 1.8584913 1.9036451 1.9036451 1.9687816 1.9687816 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04570 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5141008 -6.5140491 -6.5140491 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619194 -5.7619194 -3.3037281 -3.3037281 -3.2772252 -3.2772252 -3.2565180 -3.2565180 -1.5159783 -1.5159783 -1.5100132 -1.5100132 -1.5084618 -1.5084618 -1.5050918 -1.5050918 -1.5033947 -1.5033947 -1.5023378 -1.5023378 -1.5017199 -1.5017199 -1.5014439 -1.5014439 -1.4990757 -1.4990757 -1.4969488 -1.4969488 -0.2610581 -0.2610581 -0.0473348 -0.0473348 0.2125981 0.2125981 0.3631133 0.3631133 0.4656402 0.4656402 0.5018333 0.5018333 0.5070581 0.5070581 0.5438406 0.5438406 0.5515158 0.5515158 0.7511266 0.7511266 0.7954130 0.7954130 0.8128685 0.8128685 1.0277553 1.0277553 1.1650592 1.1650592 1.1920723 1.1920723 1.3232762 1.3232762 1.3636503 1.3636503 1.4061200 1.4061200 1.4470587 1.4470587 1.5221607 1.5221607 1.5636972 1.5636972 1.6480600 1.6480600 1.6884245 1.6884245 1.7246284 1.7246284 1.7734281 1.7734281 1.7879979 1.7879979 1.8586583 1.8586583 1.9028927 1.9028927 1.9685120 1.9685120 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 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)) : 0.150 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= 0.00000 0.50000 0.04515 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5141008 -6.5140490 -6.5140490 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619194 -5.7619194 -3.3037275 -3.3037275 -3.2772253 -3.2772253 -3.2565181 -3.2565181 -1.5159816 -1.5159816 -1.5100176 -1.5100176 -1.5084603 -1.5084603 -1.5050903 -1.5050903 -1.5033959 -1.5033959 -1.5023374 -1.5023374 -1.5017188 -1.5017188 -1.5014428 -1.5014428 -1.4990757 -1.4990757 -1.4969490 -1.4969490 -0.2611108 -0.2611108 -0.0473766 -0.0473766 0.2125475 0.2125475 0.3630723 0.3630723 0.4656700 0.4656700 0.5018801 0.5018801 0.5070369 0.5070369 0.5438551 0.5438551 0.5514986 0.5514986 0.7511839 0.7511839 0.7953826 0.7953826 0.8132143 0.8132143 1.0282899 1.0282899 1.1650554 1.1650554 1.1915461 1.1915461 1.3236796 1.3236796 1.3637497 1.3637497 1.4060994 1.4060994 1.4470770 1.4470770 1.5217322 1.5217322 1.5636395 1.5636395 1.6478333 1.6478333 1.6882268 1.6882268 1.7253345 1.7253345 1.7733798 1.7733798 1.7879517 1.7879517 1.8588222 1.8588222 1.9021458 1.9021458 1.9682420 1.9682420 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04460 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5141008 -6.5140490 -6.5140490 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619195 -5.7619195 -3.3037269 -3.3037269 -3.2772254 -3.2772254 -3.2565181 -3.2565181 -1.5159849 -1.5159849 -1.5100219 -1.5100219 -1.5084589 -1.5084589 -1.5050889 -1.5050889 -1.5033971 -1.5033971 -1.5023371 -1.5023371 -1.5017177 -1.5017177 -1.5014417 -1.5014417 -1.4990758 -1.4990758 -1.4969491 -1.4969491 -0.2611628 -0.2611628 -0.0474179 -0.0474179 0.2124975 0.2124975 0.3630317 0.3630317 0.4656995 0.4656995 0.5019264 0.5019264 0.5070161 0.5070161 0.5438693 0.5438693 0.5514817 0.5514817 0.7512398 0.7512398 0.7953525 0.7953525 0.8135584 0.8135584 1.0288199 1.0288199 1.1650496 1.1650496 1.1910261 1.1910261 1.3240764 1.3240764 1.3638486 1.3638486 1.4060810 1.4060810 1.4471000 1.4471000 1.5212871 1.5212871 1.5636051 1.5636051 1.6475962 1.6475962 1.6880320 1.6880320 1.7260420 1.7260420 1.7733319 1.7733319 1.7879095 1.7879095 1.8589822 1.8589822 1.9014048 1.9014048 1.9679716 1.9679716 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 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)) : 0.150 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= 0.00000 0.50000 0.04405 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5141007 -6.5140489 -6.5140489 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619195 -5.7619195 -3.3037263 -3.3037263 -3.2772254 -3.2772254 -3.2565182 -3.2565182 -1.5159881 -1.5159881 -1.5100262 -1.5100262 -1.5084575 -1.5084575 -1.5050875 -1.5050875 -1.5033983 -1.5033983 -1.5023367 -1.5023367 -1.5017166 -1.5017166 -1.5014407 -1.5014407 -1.4990758 -1.4990758 -1.4969493 -1.4969493 -0.2612143 -0.2612143 -0.0474586 -0.0474586 0.2124481 0.2124481 0.3629917 0.3629917 0.4657287 0.4657287 0.5019720 0.5019720 0.5069955 0.5069955 0.5438831 0.5438831 0.5514650 0.5514650 0.7512940 0.7512940 0.7953228 0.7953228 0.8139007 0.8139007 1.0293451 1.0293451 1.1650420 1.1650420 1.1905123 1.1905123 1.3244664 1.3244664 1.3639468 1.3639468 1.4060653 1.4060653 1.4471276 1.4471276 1.5208259 1.5208259 1.5635936 1.5635936 1.6473485 1.6473485 1.6878404 1.6878404 1.7267506 1.7267506 1.7732843 1.7732843 1.7878714 1.7878714 1.8591379 1.8591379 1.9006704 1.9006704 1.9677009 1.9677009 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04350 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141007 -6.5141007 -6.5140488 -6.5140488 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619195 -5.7619195 -3.3037258 -3.3037258 -3.2772255 -3.2772255 -3.2565182 -3.2565182 -1.5159913 -1.5159913 -1.5100305 -1.5100305 -1.5084561 -1.5084561 -1.5050862 -1.5050862 -1.5033995 -1.5033995 -1.5023364 -1.5023364 -1.5017155 -1.5017155 -1.5014396 -1.5014396 -1.4990758 -1.4990758 -1.4969494 -1.4969494 -0.2612651 -0.2612651 -0.0474989 -0.0474989 0.2123994 0.2123994 0.3629521 0.3629521 0.4657575 0.4657575 0.5020169 0.5020169 0.5069753 0.5069753 0.5438965 0.5438965 0.5514485 0.5514485 0.7513468 0.7513468 0.7952935 0.7952935 0.8142410 0.8142410 1.0298657 1.0298657 1.1650324 1.1650324 1.1900049 1.1900049 1.3248495 1.3248495 1.3640441 1.3640441 1.4060530 1.4060530 1.4471594 1.4471594 1.5203491 1.5203491 1.5636044 1.5636044 1.6470905 1.6470905 1.6876522 1.6876522 1.7274599 1.7274599 1.7732371 1.7732371 1.7878376 1.7878376 1.8592886 1.8592886 1.8999431 1.8999431 1.9674298 1.9674298 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 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)) : 0.150 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= 0.00000 0.50000 0.04295 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140488 -6.5140488 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045747 -6.5045747 -6.5045198 -6.5045198 -5.7619196 -5.7619196 -3.3037252 -3.3037252 -3.2772255 -3.2772255 -3.2565183 -3.2565183 -1.5159944 -1.5159944 -1.5100347 -1.5100347 -1.5084547 -1.5084547 -1.5050848 -1.5050848 -1.5034006 -1.5034006 -1.5023360 -1.5023360 -1.5017144 -1.5017144 -1.5014386 -1.5014386 -1.4990758 -1.4990758 -1.4969496 -1.4969496 -0.2613152 -0.2613152 -0.0475387 -0.0475387 0.2123512 0.2123512 0.3629130 0.3629130 0.4657860 0.4657860 0.5020613 0.5020613 0.5069553 0.5069553 0.5439097 0.5439097 0.5514323 0.5514323 0.7513982 0.7513982 0.7952644 0.7952644 0.8145795 0.8145795 1.0303815 1.0303815 1.1650207 1.1650207 1.1895041 1.1895041 1.3252258 1.3252258 1.3641405 1.3641405 1.4060444 1.4060444 1.4471953 1.4471953 1.5198573 1.5198573 1.5636370 1.5636370 1.6468222 1.6468222 1.6874676 1.6874676 1.7281697 1.7281697 1.7731903 1.7731903 1.7878080 1.7878080 1.8594336 1.8594336 1.8992235 1.8992235 1.9671583 1.9671583 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 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)) : 0.150 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= 0.00000 0.50000 0.04240 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140487 -6.5140487 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619196 -5.7619196 -3.3037246 -3.3037246 -3.2772256 -3.2772256 -3.2565183 -3.2565183 -1.5159975 -1.5159975 -1.5100388 -1.5100388 -1.5084533 -1.5084533 -1.5050835 -1.5050835 -1.5034018 -1.5034018 -1.5023357 -1.5023357 -1.5017134 -1.5017134 -1.5014376 -1.5014376 -1.4990758 -1.4990758 -1.4969497 -1.4969497 -0.2613647 -0.2613647 -0.0475779 -0.0475779 0.2123036 0.2123036 0.3628745 0.3628745 0.4658142 0.4658142 0.5021050 0.5021050 0.5069357 0.5069357 0.5439224 0.5439224 0.5514163 0.5514163 0.7514481 0.7514481 0.7952358 0.7952358 0.8149158 0.8149158 1.0308924 1.0308924 1.1650071 1.1650071 1.1890098 1.1890098 1.3255951 1.3255951 1.3642355 1.3642355 1.4060401 1.4060401 1.4472348 1.4472348 1.5193512 1.5193512 1.5636908 1.5636908 1.6465438 1.6465438 1.6872867 1.6872867 1.7288795 1.7288795 1.7731438 1.7731438 1.7877828 1.7877828 1.8595725 1.8595725 1.8985122 1.8985122 1.9668864 1.9668864 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04185 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140486 -6.5140486 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619196 -5.7619196 -3.3037241 -3.3037241 -3.2772256 -3.2772256 -3.2565184 -3.2565184 -1.5160006 -1.5160006 -1.5100429 -1.5100429 -1.5084519 -1.5084519 -1.5050821 -1.5050821 -1.5034029 -1.5034029 -1.5023353 -1.5023353 -1.5017123 -1.5017123 -1.5014365 -1.5014365 -1.4990758 -1.4990758 -1.4969498 -1.4969498 -0.2614136 -0.2614136 -0.0476167 -0.0476167 0.2122567 0.2122567 0.3628364 0.3628364 0.4658421 0.4658421 0.5021480 0.5021480 0.5069164 0.5069164 0.5439349 0.5439349 0.5514005 0.5514005 0.7514966 0.7514966 0.7952075 0.7952075 0.8152501 0.8152501 1.0313985 1.0313985 1.1649913 1.1649913 1.1885222 1.1885222 1.3259575 1.3259575 1.3643291 1.3643291 1.4060406 1.4060406 1.4472778 1.4472778 1.5188313 1.5188313 1.5637652 1.5637652 1.6462552 1.6462552 1.6871098 1.6871098 1.7295891 1.7295891 1.7730978 1.7730978 1.7877620 1.7877620 1.8597043 1.8597043 1.8978100 1.8978100 1.9666141 1.9666141 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 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)) : 0.150 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= 0.00000 0.50000 0.04130 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140486 -6.5140486 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619196 -5.7619196 -3.3037236 -3.3037236 -3.2772257 -3.2772257 -3.2565184 -3.2565184 -1.5160036 -1.5160036 -1.5100470 -1.5100470 -1.5084506 -1.5084506 -1.5050808 -1.5050808 -1.5034040 -1.5034040 -1.5023350 -1.5023350 -1.5017113 -1.5017113 -1.5014355 -1.5014355 -1.4990758 -1.4990758 -1.4969500 -1.4969500 -0.2614618 -0.2614618 -0.0476549 -0.0476549 0.2122103 0.2122103 0.3627988 0.3627988 0.4658697 0.4658697 0.5021904 0.5021904 0.5068974 0.5068974 0.5439471 0.5439471 0.5513850 0.5513850 0.7515438 0.7515438 0.7951795 0.7951795 0.8155821 0.8155821 1.0318997 1.0318997 1.1649735 1.1649735 1.1880414 1.1880414 1.3263128 1.3263128 1.3644211 1.3644211 1.4060463 1.4060463 1.4473240 1.4473240 1.5182983 1.5182983 1.5638596 1.5638596 1.6459566 1.6459566 1.6869369 1.6869369 1.7302982 1.7302982 1.7730521 1.7730521 1.7877457 1.7877457 1.8598284 1.8598284 1.8971176 1.8971176 1.9663414 1.9663414 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 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= 0.00000 0.50000 0.04075 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140485 -6.5140485 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619197 -5.7619197 -3.3037230 -3.3037230 -3.2772257 -3.2772257 -3.2565184 -3.2565184 -1.5160066 -1.5160066 -1.5100510 -1.5100510 -1.5084493 -1.5084493 -1.5050795 -1.5050795 -1.5034051 -1.5034051 -1.5023347 -1.5023347 -1.5017102 -1.5017102 -1.5014345 -1.5014345 -1.4990758 -1.4990758 -1.4969501 -1.4969501 -0.2615095 -0.2615095 -0.0476927 -0.0476927 0.2121646 0.2121646 0.3627616 0.3627616 0.4658969 0.4658969 0.5022322 0.5022322 0.5068787 0.5068787 0.5439589 0.5439589 0.5513697 0.5513697 0.7515897 0.7515897 0.7951519 0.7951519 0.8159118 0.8159118 1.0323958 1.0323958 1.1649535 1.1649535 1.1875675 1.1875675 1.3266612 1.3266612 1.3645113 1.3645113 1.4060576 1.4060576 1.4473731 1.4473731 1.5177529 1.5177529 1.5639733 1.5639733 1.6456482 1.6456482 1.6867681 1.6867681 1.7310063 1.7310063 1.7730069 1.7730069 1.7877340 1.7877340 1.8599439 1.8599439 1.8964357 1.8964357 1.9660682 1.9660682 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.04020 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5141004 -6.5140485 -6.5140485 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619197 -5.7619197 -3.3037225 -3.3037225 -3.2772258 -3.2772258 -3.2565185 -3.2565185 -1.5160095 -1.5160095 -1.5100549 -1.5100549 -1.5084480 -1.5084480 -1.5050782 -1.5050782 -1.5034062 -1.5034062 -1.5023344 -1.5023344 -1.5017092 -1.5017092 -1.5014335 -1.5014335 -1.4990758 -1.4990758 -1.4969502 -1.4969502 -0.2615564 -0.2615564 -0.0477299 -0.0477299 0.2121195 0.2121195 0.3627250 0.3627250 0.4659238 0.4659238 0.5022733 0.5022733 0.5068604 0.5068604 0.5439705 0.5439705 0.5513546 0.5513546 0.7516343 0.7516343 0.7951247 0.7951247 0.8162392 0.8162392 1.0328870 1.0328870 1.1649312 1.1649312 1.1871007 1.1871007 1.3270026 1.3270026 1.3645994 1.3645994 1.4060751 1.4060751 1.4474249 1.4474249 1.5171958 1.5171958 1.5641058 1.5641058 1.6453301 1.6453301 1.6866036 1.6866036 1.7317133 1.7317133 1.7729620 1.7729620 1.7877271 1.7877271 1.8600502 1.8600502 1.8957652 1.8957652 1.9657948 1.9657948 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03965 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5141004 -6.5140484 -6.5140484 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045748 -6.5045748 -6.5045198 -6.5045198 -5.7619197 -5.7619197 -3.3037220 -3.3037220 -3.2772258 -3.2772258 -3.2565185 -3.2565185 -1.5160124 -1.5160124 -1.5100588 -1.5100588 -1.5084467 -1.5084467 -1.5050770 -1.5050770 -1.5034072 -1.5034072 -1.5023340 -1.5023340 -1.5017082 -1.5017082 -1.5014326 -1.5014326 -1.4990758 -1.4990758 -1.4969504 -1.4969504 -0.2616027 -0.2616027 -0.0477666 -0.0477666 0.2120750 0.2120750 0.3626889 0.3626889 0.4659503 0.4659503 0.5023137 0.5023137 0.5068423 0.5068423 0.5439817 0.5439817 0.5513398 0.5513398 0.7516776 0.7516776 0.7950978 0.7950978 0.8165640 0.8165640 1.0333730 1.0333730 1.1649068 1.1649068 1.1866409 1.1866409 1.3273369 1.3273369 1.3646853 1.3646853 1.4060991 1.4060991 1.4474791 1.4474791 1.5166275 1.5166275 1.5642562 1.5642562 1.6450024 1.6450024 1.6864434 1.6864434 1.7324189 1.7324189 1.7729176 1.7729176 1.7877249 1.7877249 1.8601462 1.8601462 1.8951068 1.8951068 1.9655209 1.9655209 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 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)) : 0.150 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= 0.00000 0.50000 0.03910 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5141004 -6.5140483 -6.5140483 -6.5119837 -6.5119837 -6.5116754 -6.5116754 -6.5045749 -6.5045749 -6.5045197 -6.5045197 -5.7619198 -5.7619198 -3.3037215 -3.3037215 -3.2772259 -3.2772259 -3.2565186 -3.2565186 -1.5160153 -1.5160153 -1.5100626 -1.5100626 -1.5084454 -1.5084454 -1.5050757 -1.5050757 -1.5034083 -1.5034083 -1.5023337 -1.5023337 -1.5017072 -1.5017072 -1.5014316 -1.5014316 -1.4990757 -1.4990757 -1.4969505 -1.4969505 -0.2616484 -0.2616484 -0.0478029 -0.0478029 0.2120311 0.2120311 0.3626532 0.3626532 0.4659766 0.4659766 0.5023535 0.5023535 0.5068246 0.5068246 0.5439926 0.5439926 0.5513252 0.5513252 0.7517197 0.7517197 0.7950713 0.7950713 0.8168864 0.8168864 1.0338539 1.0338539 1.1648800 1.1648800 1.1861885 1.1861885 1.3276642 1.3276642 1.3647688 1.3647688 1.4061300 1.4061300 1.4475355 1.4475355 1.5160489 1.5160489 1.5644241 1.5644241 1.6446652 1.6446652 1.6862874 1.6862874 1.7331227 1.7331227 1.7728736 1.7728736 1.7877276 1.7877276 1.8602310 1.8602310 1.8944614 1.8944614 1.9652467 1.9652467 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= 0.00000 0.50000 0.03855 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140487 -6.5140487 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045769 -6.5045769 -6.5045243 -6.5045243 -5.7619199 -5.7619199 -3.3037210 -3.3037210 -3.2772262 -3.2772262 -3.2565202 -3.2565202 -1.5160337 -1.5160337 -1.5100944 -1.5100944 -1.5084470 -1.5084470 -1.5050796 -1.5050796 -1.5034308 -1.5034308 -1.5024112 -1.5024112 -1.5017185 -1.5017185 -1.5014435 -1.5014435 -1.4991198 -1.4991198 -1.4969614 -1.4969614 -0.2616936 -0.2616936 -0.0478387 -0.0478387 0.2119875 0.2119875 0.3626148 0.3626148 0.4660009 0.4660009 0.5023910 0.5023910 0.5068072 0.5068072 0.5440003 0.5440003 0.5513040 0.5513040 0.7517592 0.7517592 0.7950314 0.7950314 0.8172056 0.8172056 1.0343290 1.0343290 1.1648498 1.1648498 1.1857430 1.1857430 1.3279833 1.3279833 1.3648491 1.3648491 1.4061666 1.4061666 1.4475791 1.4475791 1.5154572 1.5154572 1.5646019 1.5646019 1.6442977 1.6442977 1.6860212 1.6860212 1.7337905 1.7337905 1.7728293 1.7728293 1.7877278 1.7877278 1.8602853 1.8602853 1.8937756 1.8937756 1.9649627 1.9649627 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= 0.00000 0.50000 0.03800 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141006 -6.5141006 -6.5140486 -6.5140486 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045769 -6.5045769 -6.5045243 -6.5045243 -5.7619199 -5.7619199 -3.3037205 -3.3037205 -3.2772262 -3.2772262 -3.2565202 -3.2565202 -1.5160365 -1.5160365 -1.5100981 -1.5100981 -1.5084457 -1.5084457 -1.5050784 -1.5050784 -1.5034318 -1.5034318 -1.5024109 -1.5024109 -1.5017175 -1.5017175 -1.5014426 -1.5014426 -1.4991198 -1.4991198 -1.4969615 -1.4969615 -0.2617380 -0.2617380 -0.0478739 -0.0478739 0.2119449 0.2119449 0.3625802 0.3625802 0.4660264 0.4660264 0.5024295 0.5024295 0.5067901 0.5067901 0.5440107 0.5440107 0.5512899 0.5512899 0.7517989 0.7517989 0.7950055 0.7950055 0.8175227 0.8175227 1.0347995 1.0347995 1.1648183 1.1648183 1.1853054 1.1853054 1.3282966 1.3282966 1.3649271 1.3649271 1.4062125 1.4062125 1.4476393 1.4476393 1.5148598 1.5148598 1.5648028 1.5648028 1.6439414 1.6439414 1.6858745 1.6858745 1.7344904 1.7344904 1.7727861 1.7727861 1.7877405 1.7877405 1.8603441 1.8603441 1.8931600 1.8931600 1.9646879 1.9646879 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)) : 0.030 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= 0.00000 0.50000 0.03744 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140486 -6.5140486 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045769 -6.5045769 -6.5045243 -6.5045243 -5.7619199 -5.7619199 -3.3037200 -3.3037200 -3.2772263 -3.2772263 -3.2565202 -3.2565202 -1.5160393 -1.5160393 -1.5101018 -1.5101018 -1.5084445 -1.5084445 -1.5050772 -1.5050772 -1.5034328 -1.5034328 -1.5024106 -1.5024106 -1.5017166 -1.5017166 -1.5014417 -1.5014417 -1.4991198 -1.4991198 -1.4969616 -1.4969616 -0.2617818 -0.2617818 -0.0479086 -0.0479086 0.2119028 0.2119028 0.3625460 0.3625460 0.4660516 0.4660516 0.5024674 0.5024674 0.5067734 0.5067734 0.5440207 0.5440207 0.5512760 0.5512760 0.7518375 0.7518375 0.7949801 0.7949801 0.8178370 0.8178370 1.0352647 1.0352647 1.1647844 1.1647844 1.1848753 1.1848753 1.3286030 1.3286030 1.3650022 1.3650022 1.4062663 1.4062663 1.4477011 1.4477011 1.5142540 1.5142540 1.5650192 1.5650192 1.6435761 1.6435761 1.6857321 1.6857321 1.7351877 1.7351877 1.7727435 1.7727435 1.7877585 1.7877585 1.8603887 1.8603887 1.8925604 1.8925604 1.9644128 1.9644128 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03689 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140485 -6.5140485 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045769 -6.5045769 -6.5045243 -6.5045243 -5.7619200 -5.7619200 -3.3037196 -3.3037196 -3.2772263 -3.2772263 -3.2565203 -3.2565203 -1.5160420 -1.5160420 -1.5101055 -1.5101055 -1.5084433 -1.5084433 -1.5050760 -1.5050760 -1.5034338 -1.5034338 -1.5024103 -1.5024103 -1.5017156 -1.5017156 -1.5014408 -1.5014408 -1.4991198 -1.4991198 -1.4969617 -1.4969617 -0.2618249 -0.2618249 -0.0479428 -0.0479428 0.2118613 0.2118613 0.3625123 0.3625123 0.4660765 0.4660765 0.5025047 0.5025047 0.5067570 0.5067570 0.5440305 0.5440305 0.5512623 0.5512623 0.7518750 0.7518750 0.7949550 0.7949550 0.8181484 0.8181484 1.0357246 1.0357246 1.1647480 1.1647480 1.1844529 1.1844529 1.3289023 1.3289023 1.3650742 1.3650742 1.4063283 1.4063283 1.4477643 1.4477643 1.5136404 1.5136404 1.5652506 1.5652506 1.6432021 1.6432021 1.6855941 1.6855941 1.7358821 1.7358821 1.7727013 1.7727013 1.7877817 1.7877817 1.8604181 1.8604181 1.8919777 1.8919777 1.9641375 1.9641375 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)) : 0.070 5156.345 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= 0.00000 0.50000 0.03634 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141005 -6.5141005 -6.5140485 -6.5140485 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045770 -6.5045770 -6.5045243 -6.5045243 -5.7619200 -5.7619200 -3.3037191 -3.3037191 -3.2772264 -3.2772264 -3.2565203 -3.2565203 -1.5160447 -1.5160447 -1.5101091 -1.5101091 -1.5084420 -1.5084420 -1.5050748 -1.5050748 -1.5034347 -1.5034347 -1.5024100 -1.5024100 -1.5017146 -1.5017146 -1.5014399 -1.5014399 -1.4991199 -1.4991199 -1.4969619 -1.4969619 -0.2618674 -0.2618674 -0.0479766 -0.0479766 0.2118205 0.2118205 0.3624791 0.3624791 0.4661011 0.4661011 0.5025413 0.5025413 0.5067409 0.5067409 0.5440400 0.5440400 0.5512489 0.5512489 0.7519115 0.7519115 0.7949302 0.7949302 0.8184570 0.8184570 1.0361790 1.0361790 1.1647091 1.1647091 1.1840383 1.1840383 1.3291948 1.3291948 1.3651429 1.3651429 1.4063989 1.4063989 1.4478286 1.4478286 1.5130197 1.5130197 1.5654963 1.5654963 1.6428196 1.6428196 1.6854605 1.6854605 1.7365733 1.7365733 1.7726595 1.7726595 1.7878104 1.7878104 1.8604314 1.8604314 1.8914129 1.8914129 1.9638621 1.9638621 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)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3208.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03579 MATRIX SIZE 712 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141004 -6.5141004 -6.5140484 -6.5140484 -6.5119860 -6.5119860 -6.5116770 -6.5116770 -6.5045770 -6.5045770 -6.5045243 -6.5045243 -5.7619200 -5.7619200 -3.3037186 -3.3037186 -3.2772264 -3.2772264 -3.2565204 -3.2565204 -1.5160474 -1.5160474 -1.5101126 -1.5101126 -1.5084408 -1.5084408 -1.5050737 -1.5050737 -1.5034357 -1.5034357 -1.5024098 -1.5024098 -1.5017137 -1.5017137 -1.5014390 -1.5014390 -1.4991199 -1.4991199 -1.4969620 -1.4969620 -0.2619093 -0.2619093 -0.0480098 -0.0480098 0.2117802 0.2117802 0.3624464 0.3624464 0.4661253 0.4661253 0.5025772 0.5025772 0.5067251 0.5067251 0.5440492 0.5440492 0.5512357 0.5512357 0.7519469 0.7519469 0.7949059 0.7949059 0.8187625 0.8187625 1.0366281 1.0366281 1.1646676 1.1646676 1.1836316 1.1836316 1.3294804 1.3294804 1.3652081 1.3652081 1.4064783 1.4064783 1.4478939 1.4478939 1.5123925 1.5123925 1.5657557 1.5657557 1.6424288 1.6424288 1.6853313 1.6853313 1.7372609 1.7372609 1.7726182 1.7726182 1.7878447 1.7878447 1.8604274 1.8604274 1.8908671 1.8908671 1.9635865 1.9635865 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03524 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140998 -6.5140454 -6.5140454 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045765 -6.5045765 -6.5045242 -6.5045242 -5.7619200 -5.7619200 -3.3037179 -3.3037179 -3.2772264 -3.2772264 -3.2565204 -3.2565204 -1.5160360 -1.5160360 -1.5100730 -1.5100730 -1.5083974 -1.5083974 -1.5050722 -1.5050722 -1.5034363 -1.5034363 -1.5024085 -1.5024085 -1.5017065 -1.5017065 -1.5014224 -1.5014224 -1.4991197 -1.4991197 -1.4969574 -1.4969574 -0.2619505 -0.2619505 -0.0480424 -0.0480424 0.2117407 0.2117407 0.3624158 0.3624158 0.4661496 0.4661496 0.5026139 0.5026139 0.5067140 0.5067140 0.5440614 0.5440614 0.5512227 0.5512227 0.7519813 0.7519813 0.7948837 0.7948837 0.8190651 0.8190651 1.0370717 1.0370717 1.1646253 1.1646253 1.1832338 1.1832338 1.3297772 1.3297772 1.3652888 1.3652888 1.4065719 1.4065719 1.4479640 1.4479640 1.5117920 1.5117920 1.5660309 1.5660309 1.6420358 1.6420358 1.6852099 1.6852099 1.7379528 1.7379528 1.7726331 1.7726331 1.7878889 1.7878889 1.8604247 1.8604247 1.8903507 1.8903507 1.9633195 1.9633195 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03469 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140998 -6.5140454 -6.5140454 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045765 -6.5045765 -6.5045242 -6.5045242 -5.7619200 -5.7619200 -3.3037175 -3.3037175 -3.2772264 -3.2772264 -3.2565204 -3.2565204 -1.5160386 -1.5160386 -1.5100765 -1.5100765 -1.5083964 -1.5083964 -1.5050710 -1.5050710 -1.5034372 -1.5034372 -1.5024083 -1.5024083 -1.5017056 -1.5017056 -1.5014216 -1.5014216 -1.4991197 -1.4991197 -1.4969575 -1.4969575 -0.2619911 -0.2619911 -0.0480746 -0.0480746 0.2117017 0.2117017 0.3623840 0.3623840 0.4661731 0.4661731 0.5026486 0.5026486 0.5066989 0.5066989 0.5440701 0.5440701 0.5512100 0.5512100 0.7520147 0.7520147 0.7948601 0.7948601 0.8193645 0.8193645 1.0375097 1.0375097 1.1645786 1.1645786 1.1828432 1.1828432 1.3300491 1.3300491 1.3653467 1.3653467 1.4066697 1.4066697 1.4480308 1.4480308 1.5111537 1.5111537 1.5663160 1.5663160 1.6416291 1.6416291 1.6850891 1.6850891 1.7386324 1.7386324 1.7725927 1.7725927 1.7879348 1.7879348 1.8603826 1.8603826 1.8898463 1.8898463 1.9630437 1.9630437 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03414 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140453 -6.5140453 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045765 -6.5045765 -6.5045242 -6.5045242 -5.7619201 -5.7619201 -3.3037170 -3.3037170 -3.2772265 -3.2772265 -3.2565204 -3.2565204 -1.5160411 -1.5160411 -1.5100800 -1.5100800 -1.5083954 -1.5083954 -1.5050699 -1.5050699 -1.5034381 -1.5034381 -1.5024080 -1.5024080 -1.5017047 -1.5017047 -1.5014207 -1.5014207 -1.4991197 -1.4991197 -1.4969576 -1.4969576 -0.2620310 -0.2620310 -0.0481063 -0.0481063 0.2116633 0.2116633 0.3623528 0.3623528 0.4661963 0.4661963 0.5026826 0.5026826 0.5066841 0.5066841 0.5440785 0.5440785 0.5511975 0.5511975 0.7520471 0.7520471 0.7948368 0.7948368 0.8196606 0.8196606 1.0379421 1.0379421 1.1645291 1.1645291 1.1824607 1.1824607 1.3303142 1.3303142 1.3654008 1.3654008 1.4067768 1.4067768 1.4480980 1.4480980 1.5105106 1.5105106 1.5666133 1.5666133 1.6412147 1.6412147 1.6849725 1.6849725 1.7393075 1.7393075 1.7725528 1.7725528 1.7879866 1.7879866 1.8603203 1.8603203 1.8893639 1.8893639 1.9627681 1.9627681 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03359 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140453 -6.5140453 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619201 -5.7619201 -3.3037166 -3.3037166 -3.2772265 -3.2772265 -3.2565205 -3.2565205 -1.5160437 -1.5160437 -1.5100834 -1.5100834 -1.5083944 -1.5083944 -1.5050688 -1.5050688 -1.5034390 -1.5034390 -1.5024077 -1.5024077 -1.5017038 -1.5017038 -1.5014199 -1.5014199 -1.4991197 -1.4991197 -1.4969577 -1.4969577 -0.2620703 -0.2620703 -0.0481375 -0.0481375 0.2116255 0.2116255 0.3623221 0.3623221 0.4662191 0.4662191 0.5027159 0.5027159 0.5066697 0.5066697 0.5440867 0.5440867 0.5511852 0.5511852 0.7520785 0.7520785 0.7948139 0.7948139 0.8199535 0.8199535 1.0383689 1.0383689 1.1644770 1.1644770 1.1820865 1.1820865 1.3305727 1.3305727 1.3654510 1.3654510 1.4068934 1.4068934 1.4481656 1.4481656 1.5098634 1.5098634 1.5669222 1.5669222 1.6407929 1.6407929 1.6848600 1.6848600 1.7399779 1.7399779 1.7725134 1.7725134 1.7880446 1.7880446 1.8602367 1.8602367 1.8889043 1.8889043 1.9624926 1.9624926 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 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= 0.00000 0.50000 0.03304 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140452 -6.5140452 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619201 -5.7619201 -3.3037161 -3.3037161 -3.2772265 -3.2772265 -3.2565205 -3.2565205 -1.5160462 -1.5160462 -1.5100867 -1.5100867 -1.5083934 -1.5083934 -1.5050678 -1.5050678 -1.5034399 -1.5034399 -1.5024075 -1.5024075 -1.5017029 -1.5017029 -1.5014192 -1.5014192 -1.4991197 -1.4991197 -1.4969578 -1.4969578 -0.2621090 -0.2621090 -0.0481682 -0.0481682 0.2115883 0.2115883 0.3622918 0.3622918 0.4662416 0.4662416 0.5027486 0.5027486 0.5066556 0.5066556 0.5440947 0.5440947 0.5511732 0.5511732 0.7521090 0.7521090 0.7947914 0.7947914 0.8202431 0.8202431 1.0387899 1.0387899 1.1644222 1.1644222 1.1817206 1.1817206 1.3308246 1.3308246 1.3654972 1.3654972 1.4070195 1.4070195 1.4482333 1.4482333 1.5092125 1.5092125 1.5672421 1.5672421 1.6403640 1.6403640 1.6847515 1.6847515 1.7406433 1.7406433 1.7724746 1.7724746 1.7881087 1.7881087 1.8601311 1.8601311 1.8884683 1.8884683 1.9622173 1.9622173 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03249 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140997 -6.5140452 -6.5140452 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619201 -5.7619201 -3.3037157 -3.3037157 -3.2772266 -3.2772266 -3.2565205 -3.2565205 -1.5160486 -1.5160486 -1.5100900 -1.5100900 -1.5083925 -1.5083925 -1.5050667 -1.5050667 -1.5034407 -1.5034407 -1.5024072 -1.5024072 -1.5017021 -1.5017021 -1.5014184 -1.5014184 -1.4991197 -1.4991197 -1.4969579 -1.4969579 -0.2621470 -0.2621470 -0.0481984 -0.0481984 0.2115517 0.2115517 0.3622621 0.3622621 0.4662637 0.4662637 0.5027806 0.5027806 0.5066418 0.5066418 0.5441024 0.5441024 0.5511613 0.5511613 0.7521387 0.7521387 0.7947692 0.7947692 0.8205293 0.8205293 1.0392052 1.0392052 1.1643646 1.1643646 1.1813632 1.1813632 1.3310700 1.3310700 1.3655394 1.3655394 1.4071553 1.4071553 1.4483010 1.4483010 1.5085585 1.5085585 1.5675728 1.5675728 1.6399280 1.6399280 1.6846470 1.6846470 1.7413034 1.7413034 1.7724362 1.7724362 1.7881792 1.7881792 1.8600026 1.8600026 1.8880568 1.8880568 1.9619424 1.9619424 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.50000 0.03194 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140996 -6.5140451 -6.5140451 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619202 -5.7619202 -3.3037153 -3.3037153 -3.2772266 -3.2772266 -3.2565206 -3.2565206 -1.5160510 -1.5160510 -1.5100933 -1.5100933 -1.5083916 -1.5083916 -1.5050657 -1.5050657 -1.5034415 -1.5034415 -1.5024070 -1.5024070 -1.5017012 -1.5017012 -1.5014176 -1.5014176 -1.4991197 -1.4991197 -1.4969580 -1.4969580 -0.2621844 -0.2621844 -0.0482281 -0.0482281 0.2115158 0.2115158 0.3622328 0.3622328 0.4662855 0.4662855 0.5028120 0.5028120 0.5066284 0.5066284 0.5441098 0.5441098 0.5511497 0.5511497 0.7521674 0.7521674 0.7947474 0.7947474 0.8208120 0.8208120 1.0396147 1.0396147 1.1643042 1.1643042 1.1810143 1.1810143 1.3313090 1.3313090 1.3655775 1.3655775 1.4073007 1.4073007 1.4483686 1.4483686 1.5079019 1.5079019 1.5679135 1.5679135 1.6394854 1.6394854 1.6845464 1.6845464 1.7419577 1.7419577 1.7723984 1.7723984 1.7882562 1.7882562 1.8598507 1.8598507 1.8876704 1.8876704 1.9616678 1.9616678 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03139 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140996 -6.5140451 -6.5140451 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619202 -5.7619202 -3.3037149 -3.3037149 -3.2772267 -3.2772267 -3.2565206 -3.2565206 -1.5160534 -1.5160534 -1.5100964 -1.5100964 -1.5083906 -1.5083906 -1.5050646 -1.5050646 -1.5034423 -1.5034423 -1.5024067 -1.5024067 -1.5017004 -1.5017004 -1.5014168 -1.5014168 -1.4991196 -1.4991196 -1.4969581 -1.4969581 -0.2622211 -0.2622211 -0.0482572 -0.0482572 0.2114804 0.2114804 0.3622041 0.3622041 0.4663069 0.4663069 0.5028428 0.5028428 0.5066153 0.5066153 0.5441171 0.5441171 0.5511383 0.5511383 0.7521953 0.7521953 0.7947259 0.7947259 0.8210912 0.8210912 1.0400183 1.0400183 1.1642410 1.1642410 1.1806740 1.1806740 1.3315416 1.3315416 1.3656115 1.3656115 1.4074558 1.4074558 1.4484359 1.4484359 1.5072432 1.5072432 1.5682640 1.5682640 1.6390363 1.6390363 1.6844495 1.6844495 1.7426062 1.7426062 1.7723611 1.7723611 1.7883399 1.7883399 1.8596748 1.8596748 1.8873094 1.8873094 1.9613937 1.9613937 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03084 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140996 -6.5140451 -6.5140451 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619202 -5.7619202 -3.3037145 -3.3037145 -3.2772267 -3.2772267 -3.2565206 -3.2565206 -1.5160557 -1.5160557 -1.5100996 -1.5100996 -1.5083897 -1.5083897 -1.5050636 -1.5050636 -1.5034431 -1.5034431 -1.5024065 -1.5024065 -1.5016996 -1.5016996 -1.5014161 -1.5014161 -1.4991196 -1.4991196 -1.4969582 -1.4969582 -0.2622573 -0.2622573 -0.0482859 -0.0482859 0.2114457 0.2114457 0.3621758 0.3621758 0.4663280 0.4663280 0.5028729 0.5028729 0.5066025 0.5066025 0.5441241 0.5441241 0.5511272 0.5511272 0.7522224 0.7522224 0.7947049 0.7947049 0.8213668 0.8213668 1.0404160 1.0404160 1.1641751 1.1641751 1.1803423 1.1803423 1.3317680 1.3317680 1.3656413 1.3656413 1.4076206 1.4076206 1.4485028 1.4485028 1.5065830 1.5065830 1.5686237 1.5686237 1.6385810 1.6385810 1.6843564 1.6843564 1.7432483 1.7432483 1.7723244 1.7723244 1.7884303 1.7884303 1.8594746 1.8594746 1.8869744 1.8869744 1.9611202 1.9611202 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.03029 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140450 -6.5140450 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619202 -5.7619202 -3.3037141 -3.3037141 -3.2772267 -3.2772267 -3.2565207 -3.2565207 -1.5160580 -1.5160580 -1.5101026 -1.5101026 -1.5083888 -1.5083888 -1.5050626 -1.5050626 -1.5034439 -1.5034439 -1.5024063 -1.5024063 -1.5016988 -1.5016988 -1.5014154 -1.5014154 -1.4991195 -1.4991195 -1.4969583 -1.4969583 -0.2622927 -0.2622927 -0.0483140 -0.0483140 0.2114116 0.2114116 0.3621480 0.3621480 0.4663487 0.4663487 0.5029023 0.5029023 0.5065901 0.5065901 0.5441309 0.5441309 0.5511163 0.5511163 0.7522486 0.7522486 0.7946842 0.7946842 0.8216387 0.8216387 1.0408078 1.0408078 1.1641064 1.1641064 1.1800193 1.1800193 1.3319882 1.3319882 1.3656670 1.3656670 1.4077949 1.4077949 1.4485691 1.4485691 1.5059216 1.5059216 1.5689923 1.5689923 1.6381198 1.6381198 1.6842669 1.6842669 1.7438838 1.7438838 1.7722882 1.7722882 1.7885276 1.7885276 1.8592498 1.8592498 1.8866655 1.8866655 1.9608474 1.9608474 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02974 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140450 -6.5140450 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045766 -6.5045766 -6.5045241 -6.5045241 -5.7619203 -5.7619203 -3.3037137 -3.3037137 -3.2772268 -3.2772268 -3.2565207 -3.2565207 -1.5160602 -1.5160602 -1.5101057 -1.5101057 -1.5083880 -1.5083880 -1.5050616 -1.5050616 -1.5034447 -1.5034447 -1.5024060 -1.5024060 -1.5016980 -1.5016980 -1.5014146 -1.5014146 -1.4991195 -1.4991195 -1.4969584 -1.4969584 -0.2623276 -0.2623276 -0.0483417 -0.0483417 0.2113781 0.2113781 0.3621208 0.3621208 0.4663691 0.4663691 0.5029311 0.5029311 0.5065780 0.5065780 0.5441375 0.5441375 0.5511056 0.5511056 0.7522741 0.7522741 0.7946638 0.7946638 0.8219069 0.8219069 1.0411936 1.0411936 1.1640350 1.1640350 1.1797050 1.1797050 1.3322023 1.3322023 1.3656886 1.3656886 1.4079787 1.4079787 1.4486349 1.4486349 1.5052597 1.5052597 1.5693693 1.5693693 1.6376529 1.6376529 1.6841810 1.6841810 1.7445123 1.7445123 1.7722526 1.7722526 1.7886320 1.7886320 1.8590004 1.8590004 1.8863827 1.8863827 1.9605754 1.9605754 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02919 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140449 -6.5140449 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045767 -6.5045767 -6.5045241 -6.5045241 -5.7619203 -5.7619203 -3.3037133 -3.3037133 -3.2772268 -3.2772268 -3.2565207 -3.2565207 -1.5160624 -1.5160624 -1.5101086 -1.5101086 -1.5083871 -1.5083871 -1.5050607 -1.5050607 -1.5034454 -1.5034454 -1.5024058 -1.5024058 -1.5016972 -1.5016972 -1.5014139 -1.5014139 -1.4991195 -1.4991195 -1.4969585 -1.4969585 -0.2623618 -0.2623618 -0.0483688 -0.0483688 0.2113452 0.2113452 0.3620940 0.3620940 0.4663891 0.4663891 0.5029593 0.5029593 0.5065662 0.5065662 0.5441438 0.5441438 0.5510951 0.5510951 0.7522987 0.7522987 0.7946439 0.7946439 0.8221713 0.8221713 1.0415733 1.0415733 1.1639608 1.1639608 1.1793994 1.1793994 1.3324103 1.3324103 1.3657060 1.3657060 1.4081719 1.4081719 1.4486998 1.4486998 1.5045976 1.5045976 1.5697543 1.5697543 1.6371805 1.6371805 1.6840984 1.6840984 1.7451336 1.7451336 1.7722176 1.7722176 1.7887435 1.7887435 1.8587265 1.8587265 1.8861259 1.8861259 1.9603042 1.9603042 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02863 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140995 -6.5140449 -6.5140449 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045767 -6.5045767 -6.5045241 -6.5045241 -5.7619203 -5.7619203 -3.3037129 -3.3037129 -3.2772268 -3.2772268 -3.2565207 -3.2565207 -1.5160645 -1.5160645 -1.5101115 -1.5101115 -1.5083863 -1.5083863 -1.5050597 -1.5050597 -1.5034462 -1.5034462 -1.5024056 -1.5024056 -1.5016964 -1.5016964 -1.5014132 -1.5014132 -1.4991194 -1.4991194 -1.4969586 -1.4969586 -0.2623953 -0.2623953 -0.0483955 -0.0483955 0.2113129 0.2113129 0.3620677 0.3620677 0.4664088 0.4664088 0.5029868 0.5029868 0.5065547 0.5065547 0.5441500 0.5441500 0.5510848 0.5510848 0.7523226 0.7523226 0.7946243 0.7946243 0.8224319 0.8224319 1.0419469 1.0419469 1.1638839 1.1638839 1.1791026 1.1791026 1.3326125 1.3326125 1.3657195 1.3657195 1.4083743 1.4083743 1.4487640 1.4487640 1.5039359 1.5039359 1.5701469 1.5701469 1.6367030 1.6367030 1.6840192 1.6840192 1.7457473 1.7457473 1.7721831 1.7721831 1.7888624 1.7888624 1.8584284 1.8584284 1.8858948 1.8858948 1.9600341 1.9600341 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 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= 0.00000 0.50000 0.02808 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140994 -6.5140448 -6.5140448 -6.5119852 -6.5119852 -6.5116770 -6.5116770 -6.5045767 -6.5045767 -6.5045241 -6.5045241 -5.7619203 -5.7619203 -3.3037126 -3.3037126 -3.2772269 -3.2772269 -3.2565208 -3.2565208 -1.5160667 -1.5160667 -1.5101144 -1.5101144 -1.5083854 -1.5083854 -1.5050588 -1.5050588 -1.5034469 -1.5034469 -1.5024054 -1.5024054 -1.5016956 -1.5016956 -1.5014125 -1.5014125 -1.4991193 -1.4991193 -1.4969586 -1.4969586 -0.2624282 -0.2624282 -0.0484216 -0.0484216 0.2112813 0.2112813 0.3620419 0.3620419 0.4664281 0.4664281 0.5030137 0.5030137 0.5065436 0.5065436 0.5441560 0.5441560 0.5510748 0.5510748 0.7523458 0.7523458 0.7946050 0.7946050 0.8226886 0.8226886 1.0423144 1.0423144 1.1638044 1.1638044 1.1788146 1.1788146 1.3328089 1.3328089 1.3657289 1.3657289 1.4085857 1.4085857 1.4488271 1.4488271 1.5032749 1.5032749 1.5705467 1.5705467 1.6362206 1.6362206 1.6839433 1.6839433 1.7463530 1.7463530 1.7721492 1.7721492 1.7889888 1.7889888 1.8581066 1.8581066 1.8856891 1.8856891 1.9597650 1.9597650 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02753 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140994 -6.5140448 -6.5140448 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045241 -6.5045241 -5.7619203 -5.7619203 -3.3037122 -3.3037122 -3.2772269 -3.2772269 -3.2565208 -3.2565208 -1.5160687 -1.5160687 -1.5101172 -1.5101172 -1.5083846 -1.5083846 -1.5050579 -1.5050579 -1.5034476 -1.5034476 -1.5024051 -1.5024051 -1.5016949 -1.5016949 -1.5014118 -1.5014118 -1.4991193 -1.4991193 -1.4969587 -1.4969587 -0.2624605 -0.2624605 -0.0484472 -0.0484472 0.2112502 0.2112502 0.3620166 0.3620166 0.4664471 0.4664471 0.5030400 0.5030400 0.5065328 0.5065328 0.5441617 0.5441617 0.5510649 0.5510649 0.7523683 0.7523683 0.7945862 0.7945862 0.8229413 0.8229413 1.0426756 1.0426756 1.1637223 1.1637223 1.1785354 1.1785354 1.3329995 1.3329995 1.3657345 1.3657345 1.4088060 1.4088060 1.4488892 1.4488892 1.5026152 1.5026152 1.5709534 1.5709534 1.6357335 1.6357335 1.6838705 1.6838705 1.7469505 1.7469505 1.7721160 1.7721160 1.7891227 1.7891227 1.8577616 1.8577616 1.8855080 1.8855080 1.9594972 1.9594972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.150 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= 0.00000 0.50000 0.02698 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140994 -6.5140448 -6.5140448 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619204 -5.7619204 -3.3037119 -3.3037119 -3.2772269 -3.2772269 -3.2565208 -3.2565208 -1.5160708 -1.5160708 -1.5101199 -1.5101199 -1.5083838 -1.5083838 -1.5050570 -1.5050570 -1.5034482 -1.5034482 -1.5024049 -1.5024049 -1.5016941 -1.5016941 -1.5014112 -1.5014112 -1.4991192 -1.4991192 -1.4969588 -1.4969588 -0.2624922 -0.2624922 -0.0484723 -0.0484723 0.2112198 0.2112198 0.3619918 0.3619918 0.4664657 0.4664657 0.5030656 0.5030656 0.5065223 0.5065223 0.5441673 0.5441673 0.5510553 0.5510553 0.7523900 0.7523900 0.7945677 0.7945677 0.8231900 0.8231900 1.0430306 1.0430306 1.1636377 1.1636377 1.1782649 1.1782649 1.3331845 1.3331845 1.3657362 1.3657362 1.4090348 1.4090348 1.4489501 1.4489501 1.5019572 1.5019572 1.5713666 1.5713666 1.6352421 1.6352421 1.6838007 1.6838007 1.7475394 1.7475394 1.7720833 1.7720833 1.7892643 1.7892643 1.8573942 1.8573942 1.8853508 1.8853508 1.9592308 1.9592308 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02643 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140994 -6.5140994 -6.5140447 -6.5140447 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619204 -5.7619204 -3.3037115 -3.3037115 -3.2772270 -3.2772270 -3.2565209 -3.2565209 -1.5160727 -1.5160727 -1.5101226 -1.5101226 -1.5083831 -1.5083831 -1.5050561 -1.5050561 -1.5034489 -1.5034489 -1.5024047 -1.5024047 -1.5016934 -1.5016934 -1.5014105 -1.5014105 -1.4991191 -1.4991191 -1.4969588 -1.4969588 -0.2625232 -0.2625232 -0.0484970 -0.0484970 0.2111900 0.2111900 0.3619675 0.3619675 0.4664839 0.4664839 0.5030906 0.5030906 0.5065121 0.5065121 0.5441727 0.5441727 0.5510459 0.5510459 0.7524111 0.7524111 0.7945496 0.7945496 0.8234346 0.8234346 1.0433794 1.0433794 1.1635506 1.1635506 1.1780031 1.1780031 1.3333639 1.3333639 1.3657342 1.3657342 1.4092720 1.4092720 1.4490097 1.4490097 1.5013013 1.5013013 1.5717859 1.5717859 1.6347467 1.6347467 1.6837339 1.6837339 1.7481194 1.7481194 1.7720512 1.7720512 1.7894136 1.7894136 1.8570053 1.8570053 1.8852168 1.8852168 1.9589659 1.9589659 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 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)) : 0.150 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= 0.00000 0.50000 0.02588 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140447 -6.5140447 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619204 -5.7619204 -3.3037112 -3.3037112 -3.2772270 -3.2772270 -3.2565209 -3.2565209 -1.5160747 -1.5160747 -1.5101252 -1.5101252 -1.5083823 -1.5083823 -1.5050553 -1.5050553 -1.5034496 -1.5034496 -1.5024045 -1.5024045 -1.5016926 -1.5016926 -1.5014098 -1.5014098 -1.4991191 -1.4991191 -1.4969589 -1.4969589 -0.2625535 -0.2625535 -0.0485211 -0.0485211 0.2111607 0.2111607 0.3619437 0.3619437 0.4665018 0.4665018 0.5031149 0.5031149 0.5065023 0.5065023 0.5441779 0.5441779 0.5510367 0.5510367 0.7524315 0.7524315 0.7945318 0.7945318 0.8236751 0.8236751 1.0437217 1.0437217 1.1634612 1.1634612 1.1777500 1.1777500 1.3335379 1.3335379 1.3657287 1.3657287 1.4095172 1.4095172 1.4490680 1.4490680 1.5006479 1.5006479 1.5722110 1.5722110 1.6342474 1.6342474 1.6836700 1.6836700 1.7486901 1.7486901 1.7720198 1.7720198 1.7895709 1.7895709 1.8565959 1.8565959 1.8851048 1.8851048 1.9587026 1.9587026 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02533 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140447 -6.5140447 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619204 -5.7619204 -3.3037108 -3.3037108 -3.2772270 -3.2772270 -3.2565209 -3.2565209 -1.5160766 -1.5160766 -1.5101278 -1.5101278 -1.5083815 -1.5083815 -1.5050544 -1.5050544 -1.5034502 -1.5034502 -1.5024043 -1.5024043 -1.5016919 -1.5016919 -1.5014092 -1.5014092 -1.4991190 -1.4991190 -1.4969589 -1.4969589 -0.2625833 -0.2625833 -0.0485447 -0.0485447 0.2111322 0.2111322 0.3619204 0.3619204 0.4665193 0.4665193 0.5031387 0.5031387 0.5064928 0.5064928 0.5441829 0.5441829 0.5510278 0.5510278 0.7524512 0.7524512 0.7945145 0.7945145 0.8239114 0.8239114 1.0440577 1.0440577 1.1633696 1.1633696 1.1775055 1.1775055 1.3337066 1.3337066 1.3657196 1.3657196 1.4097702 1.4097702 1.4491249 1.4491249 1.4999976 1.4999976 1.5726414 1.5726414 1.6337447 1.6337447 1.6836088 1.6836088 1.7492512 1.7492512 1.7719889 1.7719889 1.7897361 1.7897361 1.8561670 1.8561670 1.8850140 1.8850140 1.9584411 1.9584411 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 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)) : 0.150 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= 0.00000 0.50000 0.02478 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140446 -6.5140446 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619204 -5.7619204 -3.3037105 -3.3037105 -3.2772271 -3.2772271 -3.2565209 -3.2565209 -1.5160785 -1.5160785 -1.5101303 -1.5101303 -1.5083808 -1.5083808 -1.5050536 -1.5050536 -1.5034508 -1.5034508 -1.5024041 -1.5024041 -1.5016912 -1.5016912 -1.5014086 -1.5014086 -1.4991189 -1.4991189 -1.4969590 -1.4969590 -0.2626123 -0.2626123 -0.0485678 -0.0485678 0.2111042 0.2111042 0.3618976 0.3618976 0.4665365 0.4665365 0.5031618 0.5031618 0.5064835 0.5064835 0.5441877 0.5441877 0.5510190 0.5510190 0.7524703 0.7524703 0.7944975 0.7944975 0.8241434 0.8241434 1.0443873 1.0443873 1.1632759 1.1632759 1.1772695 1.1772695 1.3338700 1.3338700 1.3657072 1.3657072 1.4100305 1.4100305 1.4491803 1.4491803 1.4993507 1.4993507 1.5730769 1.5730769 1.6332387 1.6332387 1.6835503 1.6835503 1.7498025 1.7498025 1.7719587 1.7719587 1.7899094 1.7899094 1.8557199 1.8557199 1.8849432 1.8849432 1.9581815 1.9581815 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 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)) : 0.150 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= 0.00000 0.50000 0.02423 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140993 -6.5140446 -6.5140446 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045767 -6.5045767 -6.5045240 -6.5045240 -5.7619205 -5.7619205 -3.3037102 -3.3037102 -3.2772271 -3.2772271 -3.2565210 -3.2565210 -1.5160803 -1.5160803 -1.5101328 -1.5101328 -1.5083801 -1.5083801 -1.5050528 -1.5050528 -1.5034514 -1.5034514 -1.5024039 -1.5024039 -1.5016905 -1.5016905 -1.5014080 -1.5014080 -1.4991188 -1.4991188 -1.4969590 -1.4969590 -0.2626408 -0.2626408 -0.0485903 -0.0485903 0.2110768 0.2110768 0.3618753 0.3618753 0.4665533 0.4665533 0.5031843 0.5031843 0.5064746 0.5064746 0.5441924 0.5441924 0.5510105 0.5510105 0.7524888 0.7524888 0.7944808 0.7944808 0.8243712 0.8243712 1.0447103 1.0447103 1.1631801 1.1631801 1.1770421 1.1770421 1.3340283 1.3340283 1.3656917 1.3656917 1.4102979 1.4102979 1.4492341 1.4492341 1.4987077 1.4987077 1.5735171 1.5735171 1.6327299 1.6327299 1.6834943 1.6834943 1.7503436 1.7503436 1.7719291 1.7719291 1.7900908 1.7900908 1.8552556 1.8552556 1.8848912 1.8848912 1.9579239 1.9579239 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 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)) : 0.150 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= 0.00000 0.50000 0.02368 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140446 -6.5140446 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045768 -6.5045768 -6.5045240 -6.5045240 -5.7619205 -5.7619205 -3.3037099 -3.3037099 -3.2772271 -3.2772271 -3.2565210 -3.2565210 -1.5160821 -1.5160821 -1.5101352 -1.5101352 -1.5083794 -1.5083794 -1.5050520 -1.5050520 -1.5034520 -1.5034520 -1.5024037 -1.5024037 -1.5016898 -1.5016898 -1.5014074 -1.5014074 -1.4991187 -1.4991187 -1.4969591 -1.4969591 -0.2626686 -0.2626686 -0.0486124 -0.0486124 0.2110500 0.2110500 0.3618535 0.3618535 0.4665697 0.4665697 0.5032062 0.5032062 0.5064660 0.5064660 0.5441969 0.5441969 0.5510022 0.5510022 0.7525067 0.7525067 0.7944646 0.7944646 0.8245946 0.8245946 1.0450269 1.0450269 1.1630826 1.1630826 1.1768229 1.1768229 1.3341815 1.3341815 1.3656731 1.3656731 1.4105719 1.4105719 1.4492863 1.4492863 1.4980690 1.4980690 1.5739617 1.5739617 1.6322184 1.6322184 1.6834409 1.6834409 1.7508742 1.7508742 1.7719002 1.7719002 1.7902803 1.7902803 1.8547755 1.8547755 1.8848569 1.8848569 1.9576686 1.9576686 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02313 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140445 -6.5140445 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045768 -6.5045768 -6.5045240 -6.5045240 -5.7619205 -5.7619205 -3.3037096 -3.3037096 -3.2772272 -3.2772272 -3.2565210 -3.2565210 -1.5160838 -1.5160838 -1.5101375 -1.5101375 -1.5083787 -1.5083787 -1.5050512 -1.5050512 -1.5034525 -1.5034525 -1.5024035 -1.5024035 -1.5016891 -1.5016891 -1.5014068 -1.5014068 -1.4991186 -1.4991186 -1.4969591 -1.4969591 -0.2626958 -0.2626958 -0.0486340 -0.0486340 0.2110239 0.2110239 0.3618322 0.3618322 0.4665858 0.4665858 0.5032274 0.5032274 0.5064577 0.5064577 0.5442012 0.5442012 0.5509941 0.5509941 0.7525240 0.7525240 0.7944487 0.7944487 0.8248136 0.8248136 1.0453368 1.0453368 1.1629833 1.1629833 1.1766121 1.1766121 1.3343298 1.3343298 1.3656516 1.3656516 1.4108521 1.4108521 1.4493368 1.4493368 1.4974350 1.4974350 1.5744102 1.5744102 1.6317047 1.6317047 1.6833899 1.6833899 1.7513939 1.7513939 1.7718719 1.7718719 1.7904779 1.7904779 1.8542809 1.8542809 1.8848390 1.8848390 1.9574156 1.9574156 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)) : 0.150 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= 0.00000 0.50000 0.02258 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140445 -6.5140445 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045768 -6.5045768 -6.5045240 -6.5045240 -5.7619205 -5.7619205 -3.3037093 -3.3037093 -3.2772272 -3.2772272 -3.2565210 -3.2565210 -1.5160855 -1.5160855 -1.5101398 -1.5101398 -1.5083781 -1.5083781 -1.5050505 -1.5050505 -1.5034531 -1.5034531 -1.5024034 -1.5024034 -1.5016885 -1.5016885 -1.5014062 -1.5014062 -1.4991185 -1.4991185 -1.4969592 -1.4969592 -0.2627223 -0.2627223 -0.0486551 -0.0486551 0.2109984 0.2109984 0.3618114 0.3618114 0.4666015 0.4666015 0.5032481 0.5032481 0.5064497 0.5064497 0.5442054 0.5442054 0.5509861 0.5509861 0.7525407 0.7525407 0.7944332 0.7944332 0.8250282 0.8250282 1.0456402 1.0456402 1.1628826 1.1628826 1.1764093 1.1764093 1.3344732 1.3344732 1.3656274 1.3656274 1.4111381 1.4111381 1.4493854 1.4493854 1.4968062 1.4968062 1.5748624 1.5748624 1.6311889 1.6311889 1.6833412 1.6833412 1.7519027 1.7519027 1.7718442 1.7718442 1.7906836 1.7906836 1.8537729 1.8537729 1.8848364 1.8848364 1.9571652 1.9571652 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02203 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140992 -6.5140445 -6.5140445 -6.5119852 -6.5119852 -6.5116769 -6.5116769 -6.5045768 -6.5045768 -6.5045240 -6.5045240 -5.7619205 -5.7619205 -3.3037090 -3.3037090 -3.2772272 -3.2772272 -3.2565210 -3.2565210 -1.5160872 -1.5160872 -1.5101421 -1.5101421 -1.5083774 -1.5083774 -1.5050498 -1.5050498 -1.5034536 -1.5034536 -1.5024032 -1.5024032 -1.5016878 -1.5016878 -1.5014056 -1.5014056 -1.4991184 -1.4991184 -1.4969592 -1.4969592 -0.2627482 -0.2627482 -0.0486756 -0.0486756 0.2109735 0.2109735 0.3617911 0.3617911 0.4666168 0.4666168 0.5032682 0.5032682 0.5064419 0.5064419 0.5442094 0.5442094 0.5509785 0.5509785 0.7525568 0.7525568 0.7944180 0.7944180 0.8252382 0.8252382 1.0459369 1.0459369 1.1627805 1.1627805 1.1762146 1.1762146 1.3346119 1.3346119 1.3656007 1.3656007 1.4114295 1.4114295 1.4494323 1.4494323 1.4961831 1.4961831 1.5753179 1.5753179 1.6306716 1.6306716 1.6832947 1.6832947 1.7524000 1.7524000 1.7718172 1.7718172 1.7908974 1.7908974 1.8532530 1.8532530 1.8848479 1.8848479 1.9569174 1.9569174 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02148 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140438 -6.5140438 -6.5119841 -6.5119841 -6.5116752 -6.5116752 -6.5045761 -6.5045761 -6.5045235 -6.5045235 -5.7619205 -5.7619205 -3.3037087 -3.3037087 -3.2772271 -3.2772271 -3.2565210 -3.2565210 -1.5160885 -1.5160885 -1.5101441 -1.5101441 -1.5083647 -1.5083647 -1.5049780 -1.5049780 -1.5034537 -1.5034537 -1.5023882 -1.5023882 -1.5016817 -1.5016817 -1.5013838 -1.5013838 -1.4990995 -1.4990995 -1.4969588 -1.4969588 -0.2627734 -0.2627734 -0.0486956 -0.0486956 0.2109494 0.2109494 0.3617714 0.3617714 0.4666320 0.4666320 0.5032882 0.5032882 0.5064373 0.5064373 0.5442137 0.5442137 0.5509720 0.5509720 0.7525728 0.7525728 0.7944039 0.7944039 0.8254457 0.8254457 1.0462272 1.0462272 1.1626782 1.1626782 1.1760280 1.1760280 1.3347475 1.3347475 1.3655724 1.3655724 1.4117260 1.4117260 1.4494797 1.4494797 1.4955668 1.4955668 1.5757826 1.5757826 1.6301552 1.6301552 1.6832557 1.6832557 1.7528872 1.7528872 1.7717920 1.7717920 1.7911211 1.7911211 1.8527258 1.8527258 1.8848999 1.8848999 1.9566953 1.9566953 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.02093 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140439 -6.5140439 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045772 -6.5045772 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037084 -3.3037084 -3.2772276 -3.2772276 -3.2565213 -3.2565213 -1.5161127 -1.5161127 -1.5101520 -1.5101520 -1.5083702 -1.5083702 -1.5049937 -1.5049937 -1.5034948 -1.5034948 -1.5024168 -1.5024168 -1.5016819 -1.5016819 -1.5013847 -1.5013847 -1.4991033 -1.4991033 -1.4969682 -1.4969682 -0.2627980 -0.2627980 -0.0487153 -0.0487153 0.2109256 0.2109256 0.3617520 0.3617520 0.4666443 0.4666443 0.5033070 0.5033070 0.5064291 0.5064291 0.5442159 0.5442159 0.5509644 0.5509644 0.7525829 0.7525829 0.7943890 0.7943890 0.8256452 0.8256452 1.0465102 1.0465102 1.1625712 1.1625712 1.1758473 1.1758473 1.3348699 1.3348699 1.3655387 1.3655387 1.4120252 1.4120252 1.4495199 1.4495199 1.4949536 1.4949536 1.5762422 1.5762422 1.6296193 1.6296193 1.6831887 1.6831887 1.7533257 1.7533257 1.7717560 1.7717560 1.7913113 1.7913113 1.8521843 1.8521843 1.8849150 1.8849150 1.9564375 1.9564375 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= 0.00000 0.50000 0.02037 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140439 -6.5140439 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037081 -3.3037081 -3.2772276 -3.2772276 -3.2565213 -3.2565213 -1.5161143 -1.5161143 -1.5101541 -1.5101541 -1.5083696 -1.5083696 -1.5049930 -1.5049930 -1.5034954 -1.5034954 -1.5024167 -1.5024167 -1.5016812 -1.5016812 -1.5013842 -1.5013842 -1.4991033 -1.4991033 -1.4969683 -1.4969683 -0.2628220 -0.2628220 -0.0487343 -0.0487343 0.2109025 0.2109025 0.3617332 0.3617332 0.4666585 0.4666585 0.5033253 0.5033253 0.5064222 0.5064222 0.5442195 0.5442195 0.5509574 0.5509574 0.7525974 0.7525974 0.7943750 0.7943750 0.8258415 0.8258415 1.0467866 1.0467866 1.1624662 1.1624662 1.1756757 1.1756757 1.3349947 1.3349947 1.3655055 1.3655055 1.4123298 1.4123298 1.4495609 1.4495609 1.4943500 1.4943500 1.5767053 1.5767053 1.6290992 1.6290992 1.6831484 1.6831484 1.7537865 1.7537865 1.7717310 1.7717310 1.7915499 1.7915499 1.8516362 1.8516362 1.8849614 1.8849614 1.9561990 1.9561990 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)) : 0.020 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 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01982 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140439 -6.5140439 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037079 -3.3037079 -3.2772276 -3.2772276 -3.2565213 -3.2565213 -1.5161159 -1.5161159 -1.5101562 -1.5101562 -1.5083690 -1.5083690 -1.5049923 -1.5049923 -1.5034960 -1.5034960 -1.5024166 -1.5024166 -1.5016806 -1.5016806 -1.5013837 -1.5013837 -1.4991032 -1.4991032 -1.4969683 -1.4969683 -0.2628454 -0.2628454 -0.0487528 -0.0487528 0.2108801 0.2108801 0.3617149 0.3617149 0.4666724 0.4666724 0.5033430 0.5033430 0.5064156 0.5064156 0.5442229 0.5442229 0.5509505 0.5509505 0.7526114 0.7526114 0.7943613 0.7943613 0.8260332 0.8260332 1.0470562 1.0470562 1.1623608 1.1623608 1.1755114 1.1755114 1.3351152 1.3351152 1.3654705 1.3654705 1.4126377 1.4126377 1.4496000 1.4496000 1.4937539 1.4937539 1.5771702 1.5771702 1.6285788 1.6285788 1.6831100 1.6831100 1.7542351 1.7542351 1.7717066 1.7717066 1.7917961 1.7917961 1.8510811 1.8510811 1.8850174 1.8850174 1.9559638 1.9559638 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01927 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140438 -6.5140438 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037076 -3.3037076 -3.2772277 -3.2772277 -3.2565213 -3.2565213 -1.5161174 -1.5161174 -1.5101581 -1.5101581 -1.5083684 -1.5083684 -1.5049916 -1.5049916 -1.5034965 -1.5034965 -1.5024166 -1.5024166 -1.5016799 -1.5016799 -1.5013833 -1.5013833 -1.4991032 -1.4991032 -1.4969683 -1.4969683 -0.2628681 -0.2628681 -0.0487709 -0.0487709 0.2108582 0.2108582 0.3616971 0.3616971 0.4666859 0.4666859 0.5033601 0.5033601 0.5064093 0.5064093 0.5442262 0.5442262 0.5509438 0.5509438 0.7526248 0.7526248 0.7943481 0.7943481 0.8262201 0.8262201 1.0473189 1.0473189 1.1622550 1.1622550 1.1753543 1.1753543 1.3352313 1.3352313 1.3654339 1.3654339 1.4129484 1.4129484 1.4496370 1.4496370 1.4931656 1.4931656 1.5776365 1.5776365 1.6280586 1.6280586 1.6830735 1.6830735 1.7546711 1.7546711 1.7716829 1.7716829 1.7920497 1.7920497 1.8505203 1.8505203 1.8850820 1.8850820 1.9557322 1.9557322 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 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= 0.00000 0.50000 0.01872 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140976 -6.5140976 -6.5140438 -6.5140438 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037074 -3.3037074 -3.2772277 -3.2772277 -3.2565214 -3.2565214 -1.5161188 -1.5161188 -1.5101600 -1.5101600 -1.5083678 -1.5083678 -1.5049910 -1.5049910 -1.5034971 -1.5034971 -1.5024165 -1.5024165 -1.5016793 -1.5016793 -1.5013828 -1.5013828 -1.4991031 -1.4991031 -1.4969683 -1.4969683 -0.2628901 -0.2628901 -0.0487884 -0.0487884 0.2108370 0.2108370 0.3616798 0.3616798 0.4666990 0.4666990 0.5033767 0.5033767 0.5064032 0.5064032 0.5442294 0.5442294 0.5509373 0.5509373 0.7526378 0.7526378 0.7943352 0.7943352 0.8264022 0.8264022 1.0475748 1.0475748 1.1621491 1.1621491 1.1752042 1.1752042 1.3353432 1.3353432 1.3653959 1.3653959 1.4132614 1.4132614 1.4496720 1.4496720 1.4925858 1.4925858 1.5781037 1.5781037 1.6275389 1.6275389 1.6830387 1.6830387 1.7550945 1.7550945 1.7716599 1.7716599 1.7923105 1.7923105 1.8499549 1.8499549 1.8851542 1.8851542 1.9555043 1.9555043 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 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)) : 0.150 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= 0.00000 0.50000 0.01817 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140438 -6.5140438 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045255 -6.5045255 -5.7619206 -5.7619206 -3.3037071 -3.3037071 -3.2772277 -3.2772277 -3.2565214 -3.2565214 -1.5161203 -1.5161203 -1.5101619 -1.5101619 -1.5083673 -1.5083673 -1.5049903 -1.5049903 -1.5034976 -1.5034976 -1.5024165 -1.5024165 -1.5016787 -1.5016787 -1.5013824 -1.5013824 -1.4991030 -1.4991030 -1.4969683 -1.4969683 -0.2629115 -0.2629115 -0.0488054 -0.0488054 0.2108164 0.2108164 0.3616630 0.3616630 0.4667117 0.4667117 0.5033927 0.5033927 0.5063974 0.5063974 0.5442324 0.5442324 0.5509311 0.5509311 0.7526503 0.7526503 0.7943226 0.7943226 0.8265796 0.8265796 1.0478236 1.0478236 1.1620434 1.1620434 1.1750610 1.1750610 1.3354509 1.3354509 1.3653567 1.3653567 1.4135761 1.4135761 1.4497048 1.4497048 1.4920147 1.4920147 1.5785716 1.5785716 1.6270202 1.6270202 1.6830057 1.6830057 1.7555050 1.7555050 1.7716376 1.7716376 1.7925781 1.7925781 1.8493861 1.8493861 1.8852331 1.8852331 1.9552804 1.9552804 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01762 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140437 -6.5140437 -6.5119849 -6.5119849 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045254 -6.5045254 -5.7619206 -5.7619206 -3.3037069 -3.3037069 -3.2772277 -3.2772277 -3.2565214 -3.2565214 -1.5161216 -1.5161216 -1.5101637 -1.5101637 -1.5083667 -1.5083667 -1.5049897 -1.5049897 -1.5034981 -1.5034981 -1.5024164 -1.5024164 -1.5016781 -1.5016781 -1.5013819 -1.5013819 -1.4991030 -1.4991030 -1.4969683 -1.4969683 -0.2629323 -0.2629323 -0.0488219 -0.0488219 0.2107964 0.2107964 0.3616467 0.3616467 0.4667241 0.4667241 0.5034081 0.5034081 0.5063919 0.5063919 0.5442353 0.5442353 0.5509250 0.5509250 0.7526623 0.7526623 0.7943105 0.7943105 0.8267520 0.8267520 1.0480655 1.0480655 1.1619380 1.1619380 1.1749244 1.1749244 1.3355545 1.3355545 1.3653164 1.3653164 1.4138919 1.4138919 1.4497355 1.4497355 1.4914531 1.4914531 1.5790395 1.5790395 1.6265028 1.6265028 1.6829743 1.6829743 1.7559027 1.7559027 1.7716159 1.7716159 1.7928523 1.7928523 1.8488150 1.8488150 1.8853179 1.8853179 1.9550605 1.9550605 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 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)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01707 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140437 -6.5140437 -6.5119848 -6.5119848 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045254 -6.5045254 -5.7619207 -5.7619207 -3.3037067 -3.3037067 -3.2772277 -3.2772277 -3.2565214 -3.2565214 -1.5161230 -1.5161230 -1.5101654 -1.5101654 -1.5083662 -1.5083662 -1.5049891 -1.5049891 -1.5034986 -1.5034986 -1.5024164 -1.5024164 -1.5016775 -1.5016775 -1.5013815 -1.5013815 -1.4991029 -1.4991029 -1.4969683 -1.4969683 -0.2629524 -0.2629524 -0.0488379 -0.0488379 0.2107770 0.2107770 0.3616309 0.3616309 0.4667361 0.4667361 0.5034230 0.5034230 0.5063866 0.5063866 0.5442381 0.5442381 0.5509191 0.5509191 0.7526739 0.7526739 0.7942987 0.7942987 0.8269196 0.8269196 1.0483003 1.0483003 1.1618331 1.1618331 1.1747943 1.1747943 1.3356541 1.3356541 1.3652753 1.3652753 1.4142083 1.4142083 1.4497642 1.4497642 1.4909012 1.4909012 1.5795071 1.5795071 1.6259873 1.6259873 1.6829445 1.6829445 1.7562873 1.7562873 1.7715949 1.7715949 1.7931326 1.7931326 1.8482428 1.8482428 1.8854076 1.8854076 1.9548448 1.9548448 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)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01652 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140437 -6.5140437 -6.5119848 -6.5119848 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045254 -6.5045254 -5.7619207 -5.7619207 -3.3037065 -3.3037065 -3.2772278 -3.2772278 -3.2565214 -3.2565214 -1.5161243 -1.5161243 -1.5101671 -1.5101671 -1.5083657 -1.5083657 -1.5049886 -1.5049886 -1.5034990 -1.5034990 -1.5024163 -1.5024163 -1.5016769 -1.5016769 -1.5013811 -1.5013811 -1.4991028 -1.4991028 -1.4969683 -1.4969683 -0.2629719 -0.2629719 -0.0488534 -0.0488534 0.2107582 0.2107582 0.3616156 0.3616156 0.4667477 0.4667477 0.5034373 0.5034373 0.5063815 0.5063815 0.5442407 0.5442407 0.5509135 0.5509135 0.7526850 0.7526850 0.7942873 0.7942873 0.8270823 0.8270823 1.0485281 1.0485281 1.1617291 1.1617291 1.1746705 1.1746705 1.3357498 1.3357498 1.3652334 1.3652334 1.4145245 1.4145245 1.4497907 1.4497907 1.4903596 1.4903596 1.5799738 1.5799738 1.6254742 1.6254742 1.6829162 1.6829162 1.7566588 1.7566588 1.7715746 1.7715746 1.7934186 1.7934186 1.8476706 1.8476706 1.8855015 1.8855015 1.9546337 1.9546337 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3154.621 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01597 MATRIX SIZE 708 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140975 -6.5140975 -6.5140437 -6.5140437 -6.5119848 -6.5119848 -6.5116776 -6.5116776 -6.5045773 -6.5045773 -6.5045254 -6.5045254 -5.7619207 -5.7619207 -3.3037062 -3.3037062 -3.2772278 -3.2772278 -3.2565214 -3.2565214 -1.5161255 -1.5161255 -1.5101688 -1.5101688 -1.5083652 -1.5083652 -1.5049880 -1.5049880 -1.5034995 -1.5034995 -1.5024163 -1.5024163 -1.5016763 -1.5016763 -1.5013807 -1.5013807 -1.4991027 -1.4991027 -1.4969683 -1.4969683 -0.2629908 -0.2629908 -0.0488684 -0.0488684 0.2107401 0.2107401 0.3616008 0.3616008 0.4667590 0.4667590 0.5034511 0.5034511 0.5063767 0.5063767 0.5442433 0.5442433 0.5509080 0.5509080 0.7526956 0.7526956 0.7942762 0.7942762 0.8272400 0.8272400 1.0487488 1.0487488 1.1616261 1.1616261 1.1745527 1.1745527 1.3358417 1.3358417 1.3651911 1.3651911 1.4148399 1.4148399 1.4498150 1.4498150 1.4898289 1.4898289 1.5804392 1.5804392 1.6249639 1.6249639 1.6828894 1.6828894 1.7570171 1.7570171 1.7715550 1.7715550 1.7937098 1.7937098 1.8470996 1.8470996 1.8855988 1.8855988 1.9544271 1.9544271 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01542 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140958 -6.5140958 -6.5140415 -6.5140415 -6.5119805 -6.5119805 -6.5116773 -6.5116773 -6.5045766 -6.5045766 -6.5045212 -6.5045212 -5.7619207 -5.7619207 -3.3037059 -3.3037059 -3.2772277 -3.2772277 -3.2565211 -3.2565211 -1.5161258 -1.5161258 -1.5101649 -1.5101649 -1.5083070 -1.5083070 -1.5049815 -1.5049815 -1.5034867 -1.5034867 -1.5023752 -1.5023752 -1.5015765 -1.5015765 -1.5013695 -1.5013695 -1.4990969 -1.4990969 -1.4969081 -1.4969081 -0.2630089 -0.2630089 -0.0488825 -0.0488825 0.2107229 0.2107229 0.3615877 0.3615877 0.4667732 0.4667732 0.5034676 0.5034676 0.5063726 0.5063726 0.5442457 0.5442457 0.5509028 0.5509028 0.7527071 0.7527071 0.7942673 0.7942673 0.8273987 0.8273987 1.0489636 1.0489636 1.1615265 1.1615265 1.1744409 1.1744409 1.3359315 1.3359315 1.3651509 1.3651509 1.4151560 1.4151560 1.4498387 1.4498387 1.4893098 1.4893098 1.5809245 1.5809245 1.6244757 1.6244757 1.6828719 1.6828719 1.7573625 1.7573625 1.7715400 1.7715400 1.7940415 1.7940415 1.8465482 1.8465482 1.8858764 1.8858764 1.9542385 1.9542385 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01487 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140957 -6.5140415 -6.5140415 -6.5119806 -6.5119806 -6.5116773 -6.5116773 -6.5045766 -6.5045766 -6.5045212 -6.5045212 -5.7619207 -5.7619207 -3.3037057 -3.3037057 -3.2772278 -3.2772278 -3.2565211 -3.2565211 -1.5161270 -1.5161270 -1.5101664 -1.5101664 -1.5083065 -1.5083065 -1.5049809 -1.5049809 -1.5034872 -1.5034872 -1.5023751 -1.5023751 -1.5015761 -1.5015761 -1.5013692 -1.5013692 -1.4990969 -1.4990969 -1.4969082 -1.4969082 -0.2630265 -0.2630265 -0.0488964 -0.0488964 0.2107059 0.2107059 0.3615739 0.3615739 0.4667837 0.4667837 0.5034803 0.5034803 0.5063683 0.5063683 0.5442480 0.5442480 0.5508978 0.5508978 0.7527168 0.7527168 0.7942570 0.7942570 0.8275464 0.8275464 1.0491700 1.0491700 1.1614262 1.1614262 1.1743348 1.1743348 1.3360159 1.3360159 1.3651081 1.3651081 1.4154681 1.4154681 1.4498589 1.4498589 1.4888022 1.4888022 1.5813858 1.5813858 1.6239724 1.6239724 1.6828478 1.6828478 1.7576943 1.7576943 1.7715218 1.7715218 1.7943416 1.7943416 1.8459821 1.8459821 1.8859798 1.8859798 1.9540413 1.9540413 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01432 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140957 -6.5140415 -6.5140415 -6.5119806 -6.5119806 -6.5116773 -6.5116773 -6.5045766 -6.5045766 -6.5045212 -6.5045212 -5.7619207 -5.7619207 -3.3037055 -3.3037055 -3.2772278 -3.2772278 -3.2565211 -3.2565211 -1.5161281 -1.5161281 -1.5101679 -1.5101679 -1.5083061 -1.5083061 -1.5049804 -1.5049804 -1.5034876 -1.5034876 -1.5023750 -1.5023750 -1.5015757 -1.5015757 -1.5013689 -1.5013689 -1.4990968 -1.4990968 -1.4969083 -1.4969083 -0.2630435 -0.2630435 -0.0489099 -0.0489099 0.2106896 0.2106896 0.3615606 0.3615606 0.4667938 0.4667938 0.5034924 0.5034924 0.5063642 0.5063642 0.5442502 0.5442502 0.5508929 0.5508929 0.7527262 0.7527262 0.7942471 0.7942471 0.8276890 0.8276890 1.0493692 1.0493692 1.1613276 1.1613276 1.1742341 1.1742341 1.3360966 1.3360966 1.3650654 1.3650654 1.4157773 1.4157773 1.4498770 1.4498770 1.4883070 1.4883070 1.5818441 1.5818441 1.6234737 1.6234737 1.6828250 1.6828250 1.7580128 1.7580128 1.7715042 1.7715042 1.7946451 1.7946451 1.8454205 1.8454205 1.8860846 1.8860846 1.9538492 1.9538492 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01377 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140957 -6.5140415 -6.5140415 -6.5119806 -6.5119806 -6.5116773 -6.5116773 -6.5045766 -6.5045766 -6.5045212 -6.5045212 -5.7619207 -5.7619207 -3.3037053 -3.3037053 -3.2772278 -3.2772278 -3.2565211 -3.2565211 -1.5161292 -1.5161292 -1.5101694 -1.5101694 -1.5083057 -1.5083057 -1.5049799 -1.5049799 -1.5034881 -1.5034881 -1.5023749 -1.5023749 -1.5015753 -1.5015753 -1.5013687 -1.5013687 -1.4990967 -1.4990967 -1.4969084 -1.4969084 -0.2630598 -0.2630598 -0.0489228 -0.0489228 0.2106739 0.2106739 0.3615478 0.3615478 0.4668035 0.4668035 0.5035041 0.5035041 0.5063603 0.5063603 0.5442523 0.5442523 0.5508882 0.5508882 0.7527351 0.7527351 0.7942375 0.7942375 0.8278265 0.8278265 1.0495611 1.0495611 1.1612309 1.1612309 1.1741388 1.1741388 1.3361738 1.3361738 1.3650228 1.3650228 1.4160832 1.4160832 1.4498932 1.4498932 1.4878246 1.4878246 1.5822987 1.5822987 1.6229801 1.6229801 1.6828034 1.6828034 1.7583180 1.7583180 1.7714874 1.7714874 1.7949513 1.7949513 1.8448645 1.8448645 1.8861900 1.8861900 1.9536626 1.9536626 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01322 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140957 -6.5140957 -6.5140415 -6.5140415 -6.5119806 -6.5119806 -6.5116773 -6.5116773 -6.5045766 -6.5045766 -6.5045212 -6.5045212 -5.7619207 -5.7619207 -3.3037051 -3.3037051 -3.2772278 -3.2772278 -3.2565212 -3.2565212 -1.5161302 -1.5161302 -1.5101708 -1.5101708 -1.5083053 -1.5083053 -1.5049794 -1.5049794 -1.5034885 -1.5034885 -1.5023748 -1.5023748 -1.5015749 -1.5015749 -1.5013684 -1.5013684 -1.4990967 -1.4990967 -1.4969085 -1.4969085 -0.2630754 -0.2630754 -0.0489353 -0.0489353 0.2106589 0.2106589 0.3615355 0.3615355 0.4668129 0.4668129 0.5035153 0.5035153 0.5063566 0.5063566 0.5442543 0.5442543 0.5508837 0.5508837 0.7527436 0.7527436 0.7942283 0.7942283 0.8279589 0.8279589 1.0497458 1.0497458 1.1611363 1.1611363 1.1740487 1.1740487 1.3362474 1.3362474 1.3649805 1.3649805 1.4163851 1.4163851 1.4499073 1.4499073 1.4873556 1.4873556 1.5827489 1.5827489 1.6224923 1.6224923 1.6827830 1.6827830 1.7586101 1.7586101 1.7714712 1.7714712 1.7952592 1.7952592 1.8443152 1.8443152 1.8862956 1.8862956 1.9534815 1.9534815 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 98 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01267 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140911 -6.5140911 -6.5140412 -6.5140412 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045760 -6.5045760 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037038 -3.3037038 -3.2772275 -3.2772275 -3.2565196 -3.2565196 -1.5161309 -1.5161309 -1.5101720 -1.5101720 -1.5083015 -1.5083015 -1.5049504 -1.5049504 -1.5034833 -1.5034833 -1.5023708 -1.5023708 -1.5014644 -1.5014644 -1.5013563 -1.5013563 -1.4990401 -1.4990401 -1.4969086 -1.4969086 -0.2630903 -0.2630903 -0.0489471 -0.0489471 0.2106446 0.2106446 0.3615264 0.3615264 0.4668248 0.4668248 0.5035433 0.5035433 0.5063575 0.5063575 0.5442571 0.5442571 0.5508875 0.5508875 0.7527519 0.7527519 0.7942225 0.7942225 0.8280882 0.8280882 1.0499236 1.0499236 1.1610445 1.1610445 1.1739670 1.1739670 1.3363184 1.3363184 1.3649395 1.3649395 1.4166838 1.4166838 1.4499218 1.4499218 1.4869049 1.4869049 1.5831979 1.5831979 1.6220115 1.6220115 1.6827866 1.6827866 1.7589002 1.7589002 1.7714569 1.7714569 1.7956100 1.7956100 1.8437830 1.8437830 1.8864409 1.8864409 1.9533282 1.9533282 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01211 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140412 -6.5140412 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045760 -6.5045760 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037036 -3.3037036 -3.2772275 -3.2772275 -3.2565197 -3.2565197 -1.5161318 -1.5161318 -1.5101733 -1.5101733 -1.5083012 -1.5083012 -1.5049500 -1.5049500 -1.5034838 -1.5034838 -1.5023707 -1.5023707 -1.5014642 -1.5014642 -1.5013560 -1.5013560 -1.4990402 -1.4990402 -1.4969087 -1.4969087 -0.2631047 -0.2631047 -0.0489585 -0.0489585 0.2106308 0.2106308 0.3615150 0.3615150 0.4668334 0.4668334 0.5035534 0.5035534 0.5063542 0.5063542 0.5442589 0.5442589 0.5508833 0.5508833 0.7527596 0.7527596 0.7942141 0.7942141 0.8282102 0.8282102 1.0500936 1.0500936 1.1609547 1.1609547 1.1738867 1.1738867 1.3363852 1.3363852 1.3648984 1.3648984 1.4169754 1.4169754 1.4499322 1.4499322 1.4864643 1.4864643 1.5836371 1.5836371 1.6215378 1.6215378 1.6827685 1.6827685 1.7591667 1.7591667 1.7714421 1.7714421 1.7959189 1.7959189 1.8432503 1.8432503 1.8865453 1.8865453 1.9531586 1.9531586 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01156 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140412 -6.5140412 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037034 -3.3037034 -3.2772275 -3.2772275 -3.2565197 -3.2565197 -1.5161327 -1.5161327 -1.5101745 -1.5101745 -1.5083008 -1.5083008 -1.5049496 -1.5049496 -1.5034842 -1.5034842 -1.5023706 -1.5023706 -1.5014640 -1.5014640 -1.5013558 -1.5013558 -1.4990403 -1.4990403 -1.4969088 -1.4969088 -0.2631184 -0.2631184 -0.0489695 -0.0489695 0.2106175 0.2106175 0.3615042 0.3615042 0.4668416 0.4668416 0.5035630 0.5035630 0.5063511 0.5063511 0.5442606 0.5442606 0.5508793 0.5508793 0.7527670 0.7527670 0.7942061 0.7942061 0.8283270 0.8283270 1.0502563 1.0502563 1.1608676 1.1608676 1.1738111 1.1738111 1.3364486 1.3364486 1.3648581 1.3648581 1.4172608 1.4172608 1.4499408 1.4499408 1.4860386 1.4860386 1.5840696 1.5840696 1.6210723 1.6210723 1.6827514 1.6827514 1.7594201 1.7594201 1.7714281 1.7714281 1.7962269 1.7962269 1.8427278 1.8427278 1.8866483 1.8866483 1.9529951 1.9529951 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01101 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140412 -6.5140412 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037033 -3.3037033 -3.2772275 -3.2772275 -3.2565197 -3.2565197 -1.5161336 -1.5161336 -1.5101757 -1.5101757 -1.5083005 -1.5083005 -1.5049492 -1.5049492 -1.5034845 -1.5034845 -1.5023705 -1.5023705 -1.5014638 -1.5014638 -1.5013555 -1.5013555 -1.4990404 -1.4990404 -1.4969089 -1.4969089 -0.2631315 -0.2631315 -0.0489799 -0.0489799 0.2106049 0.2106049 0.3614939 0.3614939 0.4668495 0.4668495 0.5035722 0.5035722 0.5063483 0.5063483 0.5442622 0.5442622 0.5508755 0.5508755 0.7527739 0.7527739 0.7941984 0.7941984 0.8284385 0.8284385 1.0504116 1.0504116 1.1607833 1.1607833 1.1737401 1.1737401 1.3365088 1.3365088 1.3648187 1.3648187 1.4175392 1.4175392 1.4499477 1.4499477 1.4856283 1.4856283 1.5844945 1.5844945 1.6206158 1.6206158 1.6827354 1.6827354 1.7596607 1.7596607 1.7714147 1.7714147 1.7965329 1.7965329 1.8422167 1.8422167 1.8867495 1.8867495 1.9528379 1.9528379 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.01046 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037031 -3.3037031 -3.2772275 -3.2772275 -3.2565197 -3.2565197 -1.5161344 -1.5161344 -1.5101768 -1.5101768 -1.5083002 -1.5083002 -1.5049489 -1.5049489 -1.5034849 -1.5034849 -1.5023705 -1.5023705 -1.5014635 -1.5014635 -1.5013553 -1.5013553 -1.4990406 -1.4990406 -1.4969090 -1.4969090 -0.2631440 -0.2631440 -0.0489898 -0.0489898 0.2105929 0.2105929 0.3614841 0.3614841 0.4668569 0.4668569 0.5035808 0.5035808 0.5063455 0.5063455 0.5442637 0.5442637 0.5508719 0.5508719 0.7527805 0.7527805 0.7941911 0.7941911 0.8285447 0.8285447 1.0505595 1.0505595 1.1607021 1.1607021 1.1736734 1.1736734 1.3365657 1.3365657 1.3647804 1.3647804 1.4178100 1.4178100 1.4499531 1.4499531 1.4852341 1.4852341 1.5849109 1.5849109 1.6201694 1.6201694 1.6827204 1.6827204 1.7598884 1.7598884 1.7714020 1.7714020 1.7968360 1.7968360 1.8417184 1.8417184 1.8868483 1.8868483 1.9526872 1.9526872 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 98 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00991 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037030 -3.3037030 -3.2772276 -3.2772276 -3.2565197 -3.2565197 -1.5161352 -1.5161352 -1.5101778 -1.5101778 -1.5082999 -1.5082999 -1.5049485 -1.5049485 -1.5034852 -1.5034852 -1.5023704 -1.5023704 -1.5014634 -1.5014634 -1.5013550 -1.5013550 -1.4990406 -1.4990406 -1.4969091 -1.4969091 -0.2631558 -0.2631558 -0.0489992 -0.0489992 0.2105815 0.2105815 0.3614748 0.3614748 0.4668640 0.4668640 0.5035890 0.5035890 0.5063430 0.5063430 0.5442651 0.5442651 0.5508685 0.5508685 0.7527867 0.7527867 0.7941841 0.7941841 0.8286457 0.8286457 1.0507000 1.0507000 1.1606240 1.1606240 1.1736109 1.1736109 1.3366194 1.3366194 1.3647433 1.3647433 1.4180724 1.4180724 1.4499569 1.4499569 1.4848565 1.4848565 1.5853177 1.5853177 1.6197341 1.6197341 1.6827064 1.6827064 1.7601035 1.7601035 1.7713899 1.7713899 1.7971350 1.7971350 1.8412340 1.8412340 1.8869445 1.8869445 1.9525430 1.9525430 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00936 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037029 -3.3037029 -3.2772276 -3.2772276 -3.2565197 -3.2565197 -1.5161360 -1.5161360 -1.5101788 -1.5101788 -1.5082996 -1.5082996 -1.5049482 -1.5049482 -1.5034855 -1.5034855 -1.5023703 -1.5023703 -1.5014632 -1.5014632 -1.5013548 -1.5013548 -1.4990407 -1.4990407 -1.4969091 -1.4969091 -0.2631670 -0.2631670 -0.0490081 -0.0490081 0.2105708 0.2105708 0.3614660 0.3614660 0.4668707 0.4668707 0.5035967 0.5035967 0.5063407 0.5063407 0.5442664 0.5442664 0.5508653 0.5508653 0.7527926 0.7527926 0.7941776 0.7941776 0.8287413 0.8287413 1.0508330 1.0508330 1.1605493 1.1605493 1.1735526 1.1735526 1.3366699 1.3366699 1.3647075 1.3647075 1.4183257 1.4183257 1.4499594 1.4499594 1.4844958 1.4844958 1.5857139 1.5857139 1.6193109 1.6193109 1.6826933 1.6826933 1.7603059 1.7603059 1.7713786 1.7713786 1.7974286 1.7974286 1.8407648 1.8407648 1.8870375 1.8870375 1.9524056 1.9524056 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00881 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037028 -3.3037028 -3.2772276 -3.2772276 -3.2565197 -3.2565197 -1.5161367 -1.5161367 -1.5101798 -1.5101798 -1.5082993 -1.5082993 -1.5049479 -1.5049479 -1.5034858 -1.5034858 -1.5023703 -1.5023703 -1.5014630 -1.5014630 -1.5013546 -1.5013546 -1.4990408 -1.4990408 -1.4969092 -1.4969092 -0.2631776 -0.2631776 -0.0490165 -0.0490165 0.2105606 0.2105606 0.3614577 0.3614577 0.4668770 0.4668770 0.5036039 0.5036039 0.5063385 0.5063385 0.5442677 0.5442677 0.5508622 0.5508622 0.7527981 0.7527981 0.7941714 0.7941714 0.8288316 0.8288316 1.0509585 1.0509585 1.1604781 1.1604781 1.1734982 1.1734982 1.3367173 1.3367173 1.3646732 1.3646732 1.4185693 1.4185693 1.4499606 1.4499606 1.4841527 1.4841527 1.5860983 1.5860983 1.6189010 1.6189010 1.6826811 1.6826811 1.7604960 1.7604960 1.7713679 1.7713679 1.7977156 1.7977156 1.8403122 1.8403122 1.8871271 1.8871271 1.9522752 1.9522752 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00826 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037027 -3.3037027 -3.2772276 -3.2772276 -3.2565197 -3.2565197 -1.5161373 -1.5161373 -1.5101806 -1.5101806 -1.5082991 -1.5082991 -1.5049476 -1.5049476 -1.5034861 -1.5034861 -1.5023702 -1.5023702 -1.5014628 -1.5014628 -1.5013544 -1.5013544 -1.4990409 -1.4990409 -1.4969093 -1.4969093 -0.2631875 -0.2631875 -0.0490243 -0.0490243 0.2105511 0.2105511 0.3614499 0.3614499 0.4668830 0.4668830 0.5036106 0.5036106 0.5063364 0.5063364 0.5442688 0.5442688 0.5508594 0.5508594 0.7528032 0.7528032 0.7941656 0.7941656 0.8289165 0.8289165 1.0510766 1.0510766 1.1604106 1.1604106 1.1734478 1.1734478 1.3367617 1.3367617 1.3646403 1.3646403 1.4188023 1.4188023 1.4499607 1.4499607 1.4838276 1.4838276 1.5864698 1.5864698 1.6185056 1.6185056 1.6826698 1.6826698 1.7606736 1.7606736 1.7713579 1.7713579 1.7979948 1.7979948 1.8398775 1.8398775 1.8872130 1.8872130 1.9521518 1.9521518 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00771 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140910 -6.5140910 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037025 -3.3037025 -3.2772276 -3.2772276 -3.2565197 -3.2565197 -1.5161379 -1.5161379 -1.5101815 -1.5101815 -1.5082988 -1.5082988 -1.5049474 -1.5049474 -1.5034864 -1.5034864 -1.5023702 -1.5023702 -1.5014627 -1.5014627 -1.5013542 -1.5013542 -1.4990410 -1.4990410 -1.4969093 -1.4969093 -0.2631968 -0.2631968 -0.0490317 -0.0490317 0.2105421 0.2105421 0.3614426 0.3614426 0.4668885 0.4668885 0.5036169 0.5036169 0.5063345 0.5063345 0.5442699 0.5442699 0.5508567 0.5508567 0.7528080 0.7528080 0.7941602 0.7941602 0.8289961 0.8289961 1.0511871 1.0511871 1.1603467 1.1603467 1.1734011 1.1734011 1.3368030 1.3368030 1.3646091 1.3646091 1.4190242 1.4190242 1.4499599 1.4499599 1.4835210 1.4835210 1.5868271 1.5868271 1.6181259 1.6181259 1.6826594 1.6826594 1.7608391 1.7608391 1.7713485 1.7713485 1.7982648 1.7982648 1.8394620 1.8394620 1.8872947 1.8872947 1.9520356 1.9520356 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00716 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140411 -6.5140411 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037025 -3.3037025 -3.2772276 -3.2772276 -3.2565198 -3.2565198 -1.5161385 -1.5161385 -1.5101822 -1.5101822 -1.5082986 -1.5082986 -1.5049471 -1.5049471 -1.5034866 -1.5034866 -1.5023701 -1.5023701 -1.5014626 -1.5014626 -1.5013540 -1.5013540 -1.4990411 -1.4990411 -1.4969094 -1.4969094 -0.2632054 -0.2632054 -0.0490386 -0.0490386 0.2105338 0.2105338 0.3614358 0.3614358 0.4668937 0.4668937 0.5036228 0.5036228 0.5063328 0.5063328 0.5442709 0.5442709 0.5508542 0.5508542 0.7528124 0.7528124 0.7941551 0.7941551 0.8290702 0.8290702 1.0512901 1.0512901 1.1602868 1.1602868 1.1733580 1.1733580 1.3368413 1.3368413 1.3645797 1.3645797 1.4192341 1.4192341 1.4499582 1.4499582 1.4832333 1.4832333 1.5871687 1.5871687 1.6177634 1.6177634 1.6826497 1.6826497 1.7609925 1.7609925 1.7713399 1.7713399 1.7985242 1.7985242 1.8390672 1.8390672 1.8873721 1.8873721 1.9519268 1.9519268 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00661 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037024 -3.3037024 -3.2772276 -3.2772276 -3.2565198 -3.2565198 -1.5161390 -1.5161390 -1.5101829 -1.5101829 -1.5082984 -1.5082984 -1.5049469 -1.5049469 -1.5034869 -1.5034869 -1.5023701 -1.5023701 -1.5014624 -1.5014624 -1.5013539 -1.5013539 -1.4990411 -1.4990411 -1.4969094 -1.4969094 -0.2632134 -0.2632134 -0.0490449 -0.0490449 0.2105261 0.2105261 0.3614295 0.3614295 0.4668985 0.4668985 0.5036282 0.5036282 0.5063312 0.5063312 0.5442718 0.5442718 0.5508519 0.5508519 0.7528165 0.7528165 0.7941504 0.7941504 0.8291389 0.8291389 1.0513855 1.0513855 1.1602309 1.1602309 1.1733185 1.1733185 1.3368767 1.3368767 1.3645520 1.3645520 1.4194316 1.4194316 1.4499558 1.4499558 1.4829651 1.4829651 1.5874934 1.5874934 1.6174193 1.6174193 1.6826409 1.6826409 1.7611340 1.7611340 1.7713318 1.7713318 1.7987716 1.7987716 1.8386945 1.8386945 1.8874448 1.8874448 1.9518255 1.9518255 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00606 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045178 -6.5045178 -5.7619207 -5.7619207 -3.3037023 -3.3037023 -3.2772276 -3.2772276 -3.2565198 -3.2565198 -1.5161395 -1.5161395 -1.5101836 -1.5101836 -1.5082982 -1.5082982 -1.5049467 -1.5049467 -1.5034871 -1.5034871 -1.5023700 -1.5023700 -1.5014623 -1.5014623 -1.5013537 -1.5013537 -1.4990412 -1.4990412 -1.4969095 -1.4969095 -0.2632207 -0.2632207 -0.0490508 -0.0490508 0.2105190 0.2105190 0.3614237 0.3614237 0.4669029 0.4669029 0.5036331 0.5036331 0.5063298 0.5063298 0.5442726 0.5442726 0.5508498 0.5508498 0.7528203 0.7528203 0.7941461 0.7941461 0.8292022 0.8292022 1.0514733 1.0514733 1.1601790 1.1601790 1.1732825 1.1732825 1.3369091 1.3369091 1.3645263 1.3645263 1.4196158 1.4196158 1.4499530 1.4499530 1.4827166 1.4827166 1.5877997 1.5877997 1.6170952 1.6170952 1.6826329 1.6826329 1.7612636 1.7612636 1.7713245 1.7713245 1.7990058 1.7990058 1.8383451 1.8383451 1.8875126 1.8875126 1.9517319 1.9517319 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00551 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619207 -5.7619207 -3.3037022 -3.3037022 -3.2772276 -3.2772276 -3.2565198 -3.2565198 -1.5161400 -1.5161400 -1.5101842 -1.5101842 -1.5082981 -1.5082981 -1.5049465 -1.5049465 -1.5034873 -1.5034873 -1.5023700 -1.5023700 -1.5014622 -1.5014622 -1.5013536 -1.5013536 -1.4990412 -1.4990412 -1.4969095 -1.4969095 -0.2632274 -0.2632274 -0.0490561 -0.0490561 0.2105126 0.2105126 0.3614184 0.3614184 0.4669069 0.4669069 0.5036376 0.5036376 0.5063285 0.5063285 0.5442734 0.5442734 0.5508479 0.5508479 0.7528237 0.7528237 0.7941422 0.7941422 0.8292600 0.8292600 1.0515536 1.0515536 1.1601314 1.1601314 1.1732499 1.1732499 1.3369386 1.3369386 1.3645026 1.3645026 1.4197863 1.4197863 1.4499497 1.4499497 1.4824883 1.4824883 1.5880861 1.5880861 1.6167926 1.6167926 1.6826256 1.6826256 1.7613815 1.7613815 1.7713178 1.7713178 1.7992253 1.7992253 1.8380205 1.8380205 1.8875753 1.8875753 1.9516459 1.9516459 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00496 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037021 -3.3037021 -3.2772276 -3.2772276 -3.2565198 -3.2565198 -1.5161404 -1.5161404 -1.5101847 -1.5101847 -1.5082979 -1.5082979 -1.5049463 -1.5049463 -1.5034874 -1.5034874 -1.5023699 -1.5023699 -1.5014621 -1.5014621 -1.5013535 -1.5013535 -1.4990413 -1.4990413 -1.4969096 -1.4969096 -0.2632335 -0.2632335 -0.0490609 -0.0490609 0.2105067 0.2105067 0.3614137 0.3614137 0.4669106 0.4669106 0.5036417 0.5036417 0.5063273 0.5063273 0.5442741 0.5442741 0.5508462 0.5508462 0.7528268 0.7528268 0.7941386 0.7941386 0.8293123 0.8293123 1.0516263 1.0516263 1.1600880 1.1600880 1.1732206 1.1732206 1.3369652 1.3369652 1.3644809 1.3644809 1.4199425 1.4199425 1.4499462 1.4499462 1.4822806 1.4822806 1.5883511 1.5883511 1.6165128 1.6165128 1.6826191 1.6826191 1.7614878 1.7614878 1.7713117 1.7713117 1.7994288 1.7994288 1.8377220 1.8377220 1.8876326 1.8876326 1.9515678 1.9515678 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 98 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)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00441 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037021 -3.3037021 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161407 -1.5161407 -1.5101852 -1.5101852 -1.5082978 -1.5082978 -1.5049462 -1.5049462 -1.5034876 -1.5034876 -1.5023699 -1.5023699 -1.5014620 -1.5014620 -1.5013534 -1.5013534 -1.4990413 -1.4990413 -1.4969096 -1.4969096 -0.2632390 -0.2632390 -0.0490653 -0.0490653 0.2105015 0.2105015 0.3614094 0.3614094 0.4669139 0.4669139 0.5036453 0.5036453 0.5063262 0.5063262 0.5442747 0.5442747 0.5508446 0.5508446 0.7528295 0.7528295 0.7941354 0.7941354 0.8293592 0.8293592 1.0516913 1.0516913 1.1600490 1.1600490 1.1731946 1.1731946 1.3369890 1.3369890 1.3644613 1.3644613 1.4200837 1.4200837 1.4499426 1.4499426 1.4820938 1.4820938 1.5885932 1.5885932 1.6162575 1.6162575 1.6826133 1.6826133 1.7615826 1.7615826 1.7713063 1.7713063 1.7996150 1.7996150 1.8374509 1.8374509 1.8876844 1.8876844 1.9514977 1.9514977 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00385 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037020 -3.3037020 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161410 -1.5161410 -1.5101856 -1.5101856 -1.5082976 -1.5082976 -1.5049460 -1.5049460 -1.5034877 -1.5034877 -1.5023699 -1.5023699 -1.5014619 -1.5014619 -1.5013533 -1.5013533 -1.4990414 -1.4990414 -1.4969096 -1.4969096 -0.2632438 -0.2632438 -0.0490691 -0.0490691 0.2104969 0.2104969 0.3614056 0.3614056 0.4669167 0.4669167 0.5036485 0.5036485 0.5063253 0.5063253 0.5442752 0.5442752 0.5508432 0.5508432 0.7528319 0.7528319 0.7941326 0.7941326 0.8294006 0.8294006 1.0517487 1.0517487 1.1600144 1.1600144 1.1731718 1.1731718 1.3370099 1.3370099 1.3644439 1.3644439 1.4202096 1.4202096 1.4499391 1.4499391 1.4819282 1.4819282 1.5888110 1.5888110 1.6160280 1.6160280 1.6826082 1.6826082 1.7616660 1.7616660 1.7713015 1.7713015 1.7997826 1.7997826 1.8372085 1.8372085 1.8877305 1.8877305 1.9514356 1.9514356 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00330 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116748 -6.5116748 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037020 -3.3037020 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161413 -1.5161413 -1.5101860 -1.5101860 -1.5082975 -1.5082975 -1.5049459 -1.5049459 -1.5034879 -1.5034879 -1.5023699 -1.5023699 -1.5014619 -1.5014619 -1.5013532 -1.5013532 -1.4990414 -1.4990414 -1.4969097 -1.4969097 -0.2632479 -0.2632479 -0.0490724 -0.0490724 0.2104929 0.2104929 0.3614023 0.3614023 0.4669192 0.4669192 0.5036513 0.5036513 0.5063245 0.5063245 0.5442757 0.5442757 0.5508420 0.5508420 0.7528340 0.7528340 0.7941302 0.7941302 0.8294365 0.8294365 1.0517985 1.0517985 1.1599843 1.1599843 1.1731521 1.1731521 1.3370280 1.3370280 1.3644287 1.3644287 1.4203197 1.4203197 1.4499358 1.4499358 1.4817841 1.4817841 1.5890031 1.5890031 1.6158258 1.6158258 1.6826038 1.6826038 1.7617382 1.7617382 1.7712974 1.7712974 1.7999304 1.7999304 1.8369958 1.8369958 1.8877707 1.8877707 1.9513816 1.9513816 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00275 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037019 -3.3037019 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161415 -1.5161415 -1.5101863 -1.5101863 -1.5082974 -1.5082974 -1.5049458 -1.5049458 -1.5034880 -1.5034880 -1.5023698 -1.5023698 -1.5014618 -1.5014618 -1.5013531 -1.5013531 -1.4990414 -1.4990414 -1.4969097 -1.4969097 -0.2632514 -0.2632514 -0.0490752 -0.0490752 0.2104895 0.2104895 0.3613996 0.3613996 0.4669213 0.4669213 0.5036536 0.5036536 0.5063239 0.5063239 0.5442761 0.5442761 0.5508410 0.5508410 0.7528358 0.7528358 0.7941281 0.7941281 0.8294668 0.8294668 1.0518407 1.0518407 1.1599587 1.1599587 1.1731355 1.1731355 1.3370432 1.3370432 1.3644158 1.3644158 1.4204135 1.4204135 1.4499327 1.4499327 1.4816617 1.4816617 1.5891682 1.5891682 1.6156523 1.6156523 1.6826001 1.6826001 1.7617990 1.7617990 1.7712939 1.7712939 1.8000575 1.8000575 1.8368139 1.8368139 1.8878050 1.8878050 1.9513358 1.9513358 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00220 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037019 -3.3037019 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161417 -1.5161417 -1.5101866 -1.5101866 -1.5082974 -1.5082974 -1.5049457 -1.5049457 -1.5034880 -1.5034880 -1.5023698 -1.5023698 -1.5014618 -1.5014618 -1.5013531 -1.5013531 -1.4990415 -1.4990415 -1.4969097 -1.4969097 -0.2632543 -0.2632543 -0.0490774 -0.0490774 0.2104867 0.2104867 0.3613973 0.3613973 0.4669231 0.4669231 0.5036555 0.5036555 0.5063233 0.5063233 0.5442764 0.5442764 0.5508402 0.5508402 0.7528372 0.7528372 0.7941264 0.7941264 0.8294917 0.8294917 1.0518751 1.0518751 1.1599378 1.1599378 1.1731220 1.1731220 1.3370557 1.3370557 1.3644052 1.3644052 1.4204907 1.4204907 1.4499301 1.4499301 1.4815613 1.4815613 1.5893050 1.5893050 1.6155085 1.6155085 1.6825971 1.6825971 1.7618487 1.7618487 1.7712911 1.7712911 1.8001628 1.8001628 1.8366638 1.8366638 1.8878332 1.8878332 1.9512983 1.9512983 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00165 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037019 -3.3037019 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161419 -1.5161419 -1.5101868 -1.5101868 -1.5082973 -1.5082973 -1.5049456 -1.5049456 -1.5034881 -1.5034881 -1.5023698 -1.5023698 -1.5014617 -1.5014617 -1.5013530 -1.5013530 -1.4990415 -1.4990415 -1.4969097 -1.4969097 -0.2632565 -0.2632565 -0.0490792 -0.0490792 0.2104846 0.2104846 0.3613955 0.3613955 0.4669244 0.4669244 0.5036570 0.5036570 0.5063229 0.5063229 0.5442767 0.5442767 0.5508396 0.5508396 0.7528384 0.7528384 0.7941251 0.7941251 0.8295111 0.8295111 1.0519020 1.0519020 1.1599214 1.1599214 1.1731115 1.1731115 1.3370654 1.3370654 1.3643969 1.3643969 1.4205511 1.4205511 1.4499279 1.4499279 1.4814830 1.4814830 1.5894125 1.5894125 1.6153955 1.6153955 1.6825948 1.6825948 1.7618874 1.7618874 1.7712889 1.7712889 1.8002456 1.8002456 1.8365461 1.8365461 1.8878552 1.8878552 1.9512690 1.9512690 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00110 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037019 -3.3037019 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161420 -1.5161420 -1.5101869 -1.5101869 -1.5082973 -1.5082973 -1.5049456 -1.5049456 -1.5034882 -1.5034882 -1.5023698 -1.5023698 -1.5014617 -1.5014617 -1.5013530 -1.5013530 -1.4990415 -1.4990415 -1.4969097 -1.4969097 -0.2632581 -0.2632581 -0.0490805 -0.0490805 0.2104830 0.2104830 0.3613943 0.3613943 0.4669254 0.4669254 0.5036581 0.5036581 0.5063226 0.5063226 0.5442768 0.5442768 0.5508391 0.5508391 0.7528392 0.7528392 0.7941242 0.7941242 0.8295249 0.8295249 1.0519211 1.0519211 1.1599097 1.1599097 1.1731041 1.1731041 1.3370723 1.3370723 1.3643909 1.3643909 1.4205944 1.4205944 1.4499263 1.4499263 1.4814270 1.4814270 1.5894900 1.5894900 1.6153141 1.6153141 1.6825931 1.6825931 1.7619149 1.7619149 1.7712873 1.7712873 1.8003052 1.8003052 1.8364616 1.8364616 1.8878710 1.8878710 1.9512481 1.9512481 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00055 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037018 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161421 -1.5161421 -1.5101870 -1.5101870 -1.5082972 -1.5082972 -1.5049456 -1.5049456 -1.5034882 -1.5034882 -1.5023698 -1.5023698 -1.5014617 -1.5014617 -1.5013530 -1.5013530 -1.4990415 -1.4990415 -1.4969097 -1.4969097 -0.2632591 -0.2632591 -0.0490813 -0.0490813 0.2104821 0.2104821 0.3613935 0.3613935 0.4669259 0.4669259 0.5036587 0.5036587 0.5063225 0.5063225 0.5442769 0.5442769 0.5508388 0.5508388 0.7528397 0.7528397 0.7941236 0.7941236 0.8295332 0.8295332 1.0519326 1.0519326 1.1599027 1.1599027 1.1730996 1.1730996 1.3370765 1.3370765 1.3643874 1.3643874 1.4206204 1.4206204 1.4499254 1.4499254 1.4813933 1.4813933 1.5895367 1.5895367 1.6152651 1.6152651 1.6825921 1.6825921 1.7619314 1.7619314 1.7712863 1.7712863 1.8003412 1.8003412 1.8364108 1.8364108 1.8878805 1.8878805 1.9512355 1.9512355 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.50000 0.00000 Y MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119805 -6.5119805 -6.5116749 -6.5116749 -6.5045761 -6.5045761 -6.5045179 -6.5045179 -5.7619208 -5.7619208 -3.3037018 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161421 -1.5161421 -1.5101870 -1.5101870 -1.5082972 -1.5082972 -1.5049456 -1.5049456 -1.5034882 -1.5034882 -1.5023698 -1.5023698 -1.5014617 -1.5014617 -1.5013530 -1.5013530 -1.4990415 -1.4990415 -1.4969097 -1.4969097 -0.2632594 -0.2632594 -0.0490815 -0.0490815 0.2104818 0.2104818 0.3613933 0.3613933 0.4669261 0.4669261 0.5036589 0.5036589 0.5063224 0.5063224 0.5442770 0.5442770 0.5508387 0.5508387 0.7528398 0.7528398 0.7941234 0.7941234 0.8295359 0.8295359 1.0519365 1.0519365 1.1599004 1.1599004 1.1730981 1.1730981 1.3370779 1.3370779 1.3643862 1.3643862 1.4206291 1.4206291 1.4499250 1.4499250 1.4813821 1.4813821 1.5895523 1.5895523 1.6152487 1.6152487 1.6825918 1.6825918 1.7619369 1.7619369 1.7712860 1.7712860 1.8003532 1.8003532 1.8363938 1.8363938 1.8878836 1.8878836 1.9512313 1.9512313 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 98 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)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49887 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045761 -6.5045761 -6.5045181 -6.5045177 -5.7619208 -5.7619208 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161436 -1.5161406 -1.5101874 -1.5101866 -1.5082999 -1.5082946 -1.5049473 -1.5049438 -1.5034882 -1.5034881 -1.5023706 -1.5023690 -1.5014642 -1.5014592 -1.5013549 -1.5013510 -1.4990445 -1.4990385 -1.4969122 -1.4969073 -0.2635228 -0.2629955 -0.0491218 -0.0490416 0.2102390 0.2107255 0.3609270 0.3618591 0.4666364 0.4672150 0.5036502 0.5036668 0.5063179 0.5063277 0.5442572 0.5442962 0.5508159 0.5508621 0.7526676 0.7530072 0.7938636 0.7943905 0.8292219 0.8298503 1.0519225 1.0519502 1.1598679 1.1599323 1.1729642 1.1732339 1.3370764 1.3370782 1.3642191 1.3645549 1.4203771 1.4208815 1.4489557 1.4508913 1.4810278 1.4817383 1.5889657 1.5901400 1.6146568 1.6158399 1.6822812 1.6828953 1.7614286 1.7624436 1.7705634 1.7720128 1.7996788 1.8010281 1.8360194 1.8367665 1.8872896 1.8884779 1.9509443 1.9515272 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 98 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)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49775 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045761 -6.5045183 -6.5045175 -5.7619208 -5.7619207 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161450 -1.5161391 -1.5101878 -1.5101863 -1.5083026 -1.5082919 -1.5049491 -1.5049421 -1.5034883 -1.5034881 -1.5023714 -1.5023682 -1.5014667 -1.5014566 -1.5013569 -1.5013491 -1.4990474 -1.4990355 -1.4969146 -1.4969049 -0.2637857 -0.2627311 -0.0491626 -0.0490022 0.2099973 0.2109703 0.3604602 0.3623244 0.4663459 0.4675029 0.5036407 0.5036739 0.5063144 0.5063339 0.5442370 0.5443149 0.5507936 0.5508860 0.7524907 0.7531695 0.7936112 0.7946645 0.8289083 0.8301651 1.0519084 1.0519637 1.1598348 1.1599638 1.1728321 1.1733714 1.3370739 1.3370773 1.3640536 1.3647251 1.4201254 1.4211343 1.4479834 1.4518542 1.4806753 1.4820966 1.5883801 1.5907288 1.6140644 1.6164304 1.6819639 1.6831913 1.7609183 1.7629492 1.7698458 1.7727428 1.7990050 1.8017036 1.8356434 1.8371376 1.8866958 1.8890725 1.9506663 1.9518319 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49662 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045761 -6.5045185 -6.5045172 -5.7619208 -5.7619207 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161465 -1.5161376 -1.5101882 -1.5101859 -1.5083052 -1.5082892 -1.5049509 -1.5049403 -1.5034883 -1.5034880 -1.5023722 -1.5023673 -1.5014692 -1.5014541 -1.5013588 -1.5013471 -1.4990504 -1.4990326 -1.4969171 -1.4969024 -0.2640480 -0.2624662 -0.0492038 -0.0489631 0.2097565 0.2112160 0.3599929 0.3627893 0.4660544 0.4677900 0.5036303 0.5036801 0.5063117 0.5063409 0.5442163 0.5443332 0.5507719 0.5509103 0.7523094 0.7533265 0.7933664 0.7949454 0.8285950 0.8304802 1.0518940 1.0519770 1.1598012 1.1599949 1.1727019 1.1735106 1.3370702 1.3370752 1.3638899 1.3648969 1.4198741 1.4213873 1.4470084 1.4528135 1.4803244 1.4824571 1.5877957 1.5913186 1.6134716 1.6170200 1.6816403 1.6834794 1.7604052 1.7634539 1.7691344 1.7734752 1.7983317 1.8023796 1.8352656 1.8375070 1.8861023 1.8896674 1.9503974 1.9521452 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.49550 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045760 -6.5045187 -6.5045170 -5.7619208 -5.7619207 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161480 -1.5161361 -1.5101885 -1.5101855 -1.5083079 -1.5082866 -1.5049526 -1.5049386 -1.5034883 -1.5034880 -1.5023731 -1.5023665 -1.5014717 -1.5014516 -1.5013608 -1.5013451 -1.4990534 -1.4990296 -1.4969195 -1.4969000 -0.2643099 -0.2622008 -0.0492454 -0.0489245 0.2095168 0.2114627 0.3595252 0.3632535 0.4657621 0.4680762 0.5036193 0.5036855 0.5063100 0.5063488 0.5441951 0.5443509 0.5507506 0.5509352 0.7521237 0.7534781 0.7931295 0.7952328 0.8282821 0.8307956 1.0518794 1.0519901 1.1597669 1.1600255 1.1725737 1.1736515 1.3370654 1.3370720 1.3637279 1.3650702 1.4196230 1.4216408 1.4460308 1.4537692 1.4799750 1.4828200 1.5872123 1.5919095 1.6128785 1.6176085 1.6813109 1.6837592 1.7598888 1.7639581 1.7684304 1.7742092 1.7976591 1.8030562 1.8348862 1.8378749 1.8855092 1.8902625 1.9501379 1.9524670 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 98 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)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49437 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045760 -6.5045189 -6.5045168 -5.7619208 -5.7619207 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161495 -1.5161346 -1.5101889 -1.5101851 -1.5083105 -1.5082839 -1.5049544 -1.5049368 -1.5034883 -1.5034879 -1.5023739 -1.5023657 -1.5014742 -1.5014491 -1.5013627 -1.5013432 -1.4990563 -1.4990266 -1.4969220 -1.4968975 -0.2645712 -0.2619349 -0.0492874 -0.0488864 0.2092780 0.2117104 0.3590570 0.3637173 0.4654690 0.4683615 0.5036074 0.5036900 0.5063091 0.5063574 0.5441733 0.5443682 0.5507299 0.5509607 0.7519339 0.7536241 0.7929007 0.7955267 0.8279696 0.8311114 1.0518646 1.0520030 1.1597319 1.1600558 1.1724474 1.1737940 1.3370596 1.3370675 1.3635676 1.3652449 1.4193723 1.4218946 1.4450508 1.4547208 1.4796270 1.4831856 1.5866301 1.5925014 1.6122852 1.6181958 1.6809761 1.6840303 1.7593681 1.7644621 1.7677350 1.7749442 1.7969869 1.8037333 1.8345052 1.8382413 1.8849163 1.8908579 1.9498878 1.9527972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.49324 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045760 -6.5045191 -6.5045166 -5.7619208 -5.7619207 -3.3037019 -3.3037018 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161509 -1.5161331 -1.5101893 -1.5101847 -1.5083131 -1.5082812 -1.5049562 -1.5049351 -1.5034884 -1.5034878 -1.5023747 -1.5023649 -1.5014767 -1.5014466 -1.5013647 -1.5013412 -1.4990593 -1.4990236 -1.4969244 -1.4968951 -0.2648321 -0.2616685 -0.0493298 -0.0488487 0.2090403 0.2119591 0.3585885 0.3641805 0.4651750 0.4686459 0.5035949 0.5036937 0.5063092 0.5063669 0.5441511 0.5443850 0.5507097 0.5509866 0.7517402 0.7537642 0.7926801 0.7958267 0.8276574 0.8314276 1.0518496 1.0520157 1.1596962 1.1600858 1.1723233 1.1739381 1.3370526 1.3370618 1.3634092 1.3654210 1.4191220 1.4221487 1.4440685 1.4556682 1.4792802 1.4835540 1.5860490 1.5930943 1.6116919 1.6187817 1.6806362 1.6842922 1.7588423 1.7649659 1.7670496 1.7756795 1.7963154 1.8044109 1.8341224 1.8386063 1.8843238 1.8914535 1.9496473 1.9531355 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 98 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.49212 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045762 -6.5045760 -6.5045193 -6.5045164 -5.7619208 -5.7619207 -3.3037019 -3.3037017 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161524 -1.5161316 -1.5101897 -1.5101843 -1.5083158 -1.5082785 -1.5049580 -1.5049334 -1.5034884 -1.5034877 -1.5023756 -1.5023641 -1.5014792 -1.5014440 -1.5013666 -1.5013392 -1.4990623 -1.4990206 -1.4969269 -1.4968927 -0.2650924 -0.2614015 -0.0493726 -0.0488115 0.2088035 0.2122088 0.3581195 0.3646431 0.4648801 0.4689294 0.5035816 0.5036964 0.5063102 0.5063771 0.5441283 0.5444013 0.5506900 0.5510130 0.7515427 0.7538984 0.7924681 0.7961327 0.8273456 0.8317441 1.0518344 1.0520281 1.1596597 1.1601155 1.1722013 1.1740836 1.3370446 1.3370548 1.3632526 1.3655984 1.4188720 1.4224033 1.4430842 1.4566111 1.4789345 1.4839254 1.5854690 1.5936882 1.6110985 1.6193661 1.6802918 1.6845445 1.7583105 1.7654696 1.7663756 1.7764145 1.7956444 1.8050891 1.8337381 1.8389698 1.8837316 1.8920493 1.9494165 1.9534818 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.49099 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045763 -6.5045760 -6.5045195 -6.5045162 -5.7619208 -5.7619207 -3.3037019 -3.3037017 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161539 -1.5161301 -1.5101900 -1.5101839 -1.5083184 -1.5082758 -1.5049597 -1.5049316 -1.5034884 -1.5034876 -1.5023764 -1.5023633 -1.5014817 -1.5014415 -1.5013686 -1.5013373 -1.4990652 -1.4990176 -1.4969294 -1.4968903 -0.2653522 -0.2611341 -0.0494158 -0.0487747 0.2085678 0.2124595 0.3576501 0.3651051 0.4645844 0.4692120 0.5035676 0.5036983 0.5063122 0.5063881 0.5441050 0.5444171 0.5506709 0.5510400 0.7513416 0.7540263 0.7922648 0.7964446 0.8270342 0.8320610 1.0518189 1.0520404 1.1596224 1.1601449 1.1720815 1.1742307 1.3370355 1.3370466 1.3630979 1.3657771 1.4186222 1.4226582 1.4420979 1.4575492 1.4785899 1.4843001 1.5848902 1.5942832 1.6105052 1.6199487 1.6799432 1.6847869 1.7577715 1.7657146 1.7659733 1.7771488 1.7949740 1.8057679 1.8333521 1.8393320 1.8831397 1.8926453 1.9491954 1.9538360 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.48986 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045763 -6.5045760 -6.5045197 -6.5045160 -5.7619209 -5.7619207 -3.3037020 -3.3037017 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161553 -1.5161286 -1.5101904 -1.5101836 -1.5083210 -1.5082731 -1.5049615 -1.5049299 -1.5034884 -1.5034875 -1.5023772 -1.5023625 -1.5014842 -1.5014390 -1.5013705 -1.5013353 -1.4990682 -1.4990146 -1.4969318 -1.4968878 -0.2656115 -0.2608662 -0.0494594 -0.0487384 0.2083330 0.2127112 0.3571804 0.3655666 0.4642879 0.4694937 0.5035530 0.5036993 0.5063151 0.5063997 0.5440812 0.5444325 0.5506522 0.5510675 0.7511370 0.7541478 0.7920704 0.7967620 0.8267232 0.8323782 1.0518032 1.0520524 1.1595842 1.1601741 1.1719639 1.1743792 1.3370254 1.3370371 1.3629451 1.3659571 1.4183729 1.4229134 1.4411099 1.4584823 1.4782463 1.4846784 1.5843126 1.5948791 1.6099121 1.6205294 1.6795908 1.6850190 1.7572243 1.7650680 1.7664771 1.7778818 1.7943042 1.8064471 1.8329646 1.8396930 1.8825482 1.8932416 1.9489843 1.9541980 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48874 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119805 -6.5116749 -6.5116748 -6.5045763 -6.5045759 -6.5045199 -6.5045158 -5.7619209 -5.7619207 -3.3037020 -3.3037017 -3.2772277 -3.2772277 -3.2565198 -3.2565198 -1.5161568 -1.5161271 -1.5101908 -1.5101832 -1.5083236 -1.5082704 -1.5049633 -1.5049282 -1.5034884 -1.5034874 -1.5023781 -1.5023618 -1.5014866 -1.5014364 -1.5013724 -1.5013333 -1.4990711 -1.4990116 -1.4969343 -1.4968854 -0.2658702 -0.2605977 -0.0495035 -0.0487025 0.2080992 0.2129638 0.3567102 0.3660274 0.4639905 0.4697745 0.5035377 0.5036995 0.5063189 0.5064121 0.5440568 0.5444473 0.5506341 0.5510954 0.7509292 0.7542627 0.7918851 0.7970849 0.8264125 0.8326958 1.0517873 1.0520643 1.1595451 1.1602031 1.1718486 1.1745291 1.3370143 1.3370262 1.3627943 1.3661383 1.4181238 1.4231691 1.4401202 1.4594101 1.4779035 1.4850605 1.5837361 1.5954759 1.6093192 1.6211080 1.6792352 1.6852403 1.7566677 1.7644375 1.7669809 1.7786131 1.7936349 1.8071269 1.8325755 1.8400528 1.8819571 1.8938381 1.9487833 1.9545676 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48761 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140909 -6.5140410 -6.5140410 -6.5119806 -6.5119804 -6.5116750 -6.5116747 -6.5045763 -6.5045759 -6.5045201 -6.5045156 -5.7619209 -5.7619207 -3.3037020 -3.3037017 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161583 -1.5161256 -1.5101912 -1.5101828 -1.5083263 -1.5082677 -1.5049651 -1.5049265 -1.5034883 -1.5034873 -1.5023789 -1.5023610 -1.5014891 -1.5014339 -1.5013744 -1.5013314 -1.4990740 -1.4990086 -1.4969368 -1.4968830 -0.2661285 -0.2603288 -0.0495479 -0.0486671 0.2078665 0.2132175 0.3562398 0.3664876 0.4636923 0.4700544 0.5035218 0.5036987 0.5063237 0.5064252 0.5440320 0.5444618 0.5506166 0.5511239 0.7507183 0.7543708 0.7917092 0.7974131 0.8261023 0.8330137 1.0517712 1.0520759 1.1595050 1.1602320 1.1717357 1.1746803 1.3370021 1.3370140 1.3626456 1.3663206 1.4178750 1.4234251 1.4391290 1.4603321 1.4775615 1.4854467 1.5831608 1.5960738 1.6087266 1.6216841 1.6788768 1.6854504 1.7561007 1.7638246 1.7674847 1.7793423 1.7929663 1.8078072 1.8321850 1.8404116 1.8813663 1.8944347 1.9485924 1.9549446 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 98 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= 0.00000 0.48649 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119806 -6.5119804 -6.5116750 -6.5116747 -6.5045763 -6.5045759 -6.5045203 -6.5045154 -5.7619209 -5.7619206 -3.3037020 -3.3037017 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161597 -1.5161241 -1.5101915 -1.5101824 -1.5083289 -1.5082650 -1.5049669 -1.5049247 -1.5034883 -1.5034872 -1.5023798 -1.5023602 -1.5014916 -1.5014313 -1.5013763 -1.5013294 -1.4990770 -1.4990056 -1.4969392 -1.4968806 -0.2663862 -0.2600594 -0.0495927 -0.0486322 0.2076347 0.2134721 0.3557689 0.3669472 0.4633932 0.4703334 0.5035053 0.5036971 0.5063294 0.5064389 0.5440066 0.5444757 0.5505995 0.5511529 0.7505044 0.7544720 0.7915429 0.7977464 0.8257924 0.8333320 1.0517548 1.0520874 1.1594640 1.1602607 1.1716251 1.1748329 1.3369890 1.3370004 1.3624988 1.3665040 1.4176266 1.4236815 1.4381364 1.4612481 1.4772202 1.4858373 1.5825867 1.5966726 1.6081344 1.6222577 1.6785160 1.6856490 1.7555223 1.7632308 1.7679883 1.7800689 1.7922982 1.8084881 1.8317930 1.8407695 1.8807758 1.8950316 1.9484117 1.9553289 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48536 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119806 -6.5119804 -6.5116750 -6.5116747 -6.5045763 -6.5045759 -6.5045205 -6.5045152 -5.7619209 -5.7619206 -3.3037020 -3.3037017 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161612 -1.5161226 -1.5101919 -1.5101820 -1.5083315 -1.5082623 -1.5049687 -1.5049230 -1.5034883 -1.5034871 -1.5023806 -1.5023594 -1.5014941 -1.5014288 -1.5013783 -1.5013274 -1.4990799 -1.4990026 -1.4969417 -1.4968782 -0.2666435 -0.2597894 -0.0496378 -0.0485978 0.2074040 0.2137277 0.3552978 0.3674061 0.4630933 0.4706114 0.5034882 0.5036946 0.5063360 0.5064533 0.5439807 0.5444892 0.5505830 0.5511824 0.7502876 0.7545661 0.7913862 0.7980846 0.8254829 0.8336506 1.0517382 1.0520986 1.1594218 1.1602893 1.1715171 1.1749867 1.3369747 1.3369855 1.3623542 1.3666885 1.4173784 1.4239383 1.4371426 1.4621578 1.4768795 1.4862327 1.5820138 1.5972723 1.6075427 1.6228283 1.6781533 1.6858356 1.7549315 1.7626573 1.7684917 1.7807927 1.7916307 1.8091694 1.8313997 1.8411265 1.8801858 1.8956287 1.9482414 1.9557203 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48423 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119806 -6.5119804 -6.5116750 -6.5116747 -6.5045764 -6.5045759 -6.5045207 -6.5045150 -5.7619209 -5.7619206 -3.3037020 -3.3037016 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161626 -1.5161210 -1.5101923 -1.5101816 -1.5083341 -1.5082596 -1.5049705 -1.5049213 -1.5034883 -1.5034870 -1.5023815 -1.5023586 -1.5014965 -1.5014262 -1.5013802 -1.5013254 -1.4990828 -1.4989995 -1.4969442 -1.4968758 -0.2669002 -0.2595190 -0.0496834 -0.0485638 0.2071743 0.2139843 0.3548263 0.3678644 0.4627926 0.4708885 0.5034705 0.5036912 0.5063435 0.5064683 0.5439542 0.5445023 0.5505670 0.5512123 0.7500682 0.7546529 0.7912395 0.7984276 0.8251738 0.8339695 1.0517214 1.0521097 1.1593786 1.1603179 1.1714115 1.1751417 1.3369595 1.3369692 1.3622117 1.3668740 1.4171306 1.4241954 1.4361477 1.4630606 1.4765393 1.4866331 1.5814421 1.5978729 1.6069515 1.6233958 1.6777892 1.6860100 1.7543276 1.7621054 1.7689947 1.7815132 1.7909638 1.8098513 1.8310050 1.8414829 1.8795962 1.8962259 1.9480815 1.9561188 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48311 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119807 -6.5119804 -6.5116750 -6.5116747 -6.5045764 -6.5045758 -6.5045209 -6.5045148 -5.7619209 -5.7619206 -3.3037020 -3.3037016 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161641 -1.5161195 -1.5101926 -1.5101812 -1.5083367 -1.5082569 -1.5049723 -1.5049196 -1.5034882 -1.5034868 -1.5023824 -1.5023578 -1.5014990 -1.5014237 -1.5013821 -1.5013235 -1.4990858 -1.4989965 -1.4969466 -1.4968734 -0.2671564 -0.2592480 -0.0497293 -0.0485303 0.2069455 0.2142419 0.3543545 0.3683220 0.4624911 0.4711648 0.5034523 0.5036870 0.5063520 0.5064839 0.5439272 0.5445149 0.5505515 0.5512428 0.7498463 0.7547322 0.7911028 0.7987752 0.8248651 0.8342888 1.0517044 1.0521205 1.1593342 1.1603463 1.1713086 1.1752980 1.3369433 1.3369514 1.3620713 1.3670605 1.4168830 1.4244530 1.4351519 1.4639563 1.4761997 1.4870390 1.5808717 1.5984745 1.6063609 1.6239598 1.6774241 1.6861716 1.7537100 1.7615760 1.7694972 1.7822303 1.7902975 1.8105337 1.8306092 1.8418388 1.8790069 1.8968233 1.9479321 1.9565241 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 98 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= 0.00000 0.48198 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119807 -6.5119804 -6.5116750 -6.5116747 -6.5045764 -6.5045758 -6.5045211 -6.5045146 -5.7619209 -5.7619206 -3.3037020 -3.3037016 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161655 -1.5161180 -1.5101930 -1.5101808 -1.5083393 -1.5082541 -1.5049741 -1.5049179 -1.5034882 -1.5034867 -1.5023832 -1.5023571 -1.5015014 -1.5014211 -1.5013840 -1.5013215 -1.4990887 -1.4989935 -1.4969491 -1.4968710 -0.2674120 -0.2589766 -0.0497756 -0.0484973 0.2067178 0.2145005 0.3538825 0.3687789 0.4621888 0.4714400 0.5034336 0.5036820 0.5063613 0.5065000 0.5438997 0.5445271 0.5505365 0.5512738 0.7496219 0.7548040 0.7909764 0.7991272 0.8245568 0.8346084 1.0516871 1.0521312 1.1592886 1.1603748 1.1712082 1.1754554 1.3369260 1.3369322 1.3619331 1.3672478 1.4166358 1.4247109 1.4341552 1.4648445 1.4758605 1.4874508 1.5803025 1.5990769 1.6057708 1.6245200 1.6770586 1.6863202 1.7530786 1.7610698 1.7699990 1.7829435 1.7896318 1.8112166 1.8302122 1.8421942 1.8784181 1.8974209 1.9477933 1.9569361 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.48086 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140909 -6.5140908 -6.5140410 -6.5140410 -6.5119807 -6.5119804 -6.5116750 -6.5116747 -6.5045764 -6.5045758 -6.5045213 -6.5045144 -5.7619209 -5.7619206 -3.3037021 -3.3037016 -3.2772277 -3.2772276 -3.2565198 -3.2565198 -1.5161670 -1.5161165 -1.5101934 -1.5101804 -1.5083419 -1.5082514 -1.5049759 -1.5049162 -1.5034881 -1.5034865 -1.5023841 -1.5023563 -1.5015039 -1.5014186 -1.5013860 -1.5013195 -1.4990916 -1.4989905 -1.4969516 -1.4968686 -0.2676672 -0.2587047 -0.0498223 -0.0484648 0.2064911 0.2147600 0.3534101 0.3692352 0.4618856 0.4717144 0.5034143 0.5036761 0.5063716 0.5065168 0.5438716 0.5445388 0.5505221 0.5513052 0.7493953 0.7548681 0.7908604 0.7994836 0.8242489 0.8349283 1.0516696 1.0521416 1.1592418 1.1604033 1.1711106 1.1756139 1.3369078 1.3369114 1.3617972 1.3674360 1.4163888 1.4249693 1.4331578 1.4657246 1.4755216 1.4878688 1.5797345 1.5996803 1.6051815 1.6250761 1.6766932 1.6864553 1.7524331 1.7605874 1.7704999 1.7836527 1.7889667 1.8119000 1.8298141 1.8425495 1.8778297 1.8980186 1.9476652 1.9573547 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.47973 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140916 -6.5140414 -6.5140410 -6.5119809 -6.5119804 -6.5116789 -6.5116762 -6.5045769 -6.5045764 -6.5045278 -6.5045150 -5.7619211 -5.7619206 -3.3037043 -3.3037016 -3.2772283 -3.2772277 -3.2565232 -3.2565198 -1.5161696 -1.5161149 -1.5101941 -1.5101800 -1.5083507 -1.5082488 -1.5050188 -1.5049268 -1.5034963 -1.5034904 -1.5023879 -1.5023603 -1.5016087 -1.5015310 -1.5013899 -1.5013304 -1.4991086 -1.4990904 -1.4969541 -1.4968662 -0.2679218 -0.2584326 -0.0498696 -0.0484329 0.2062653 0.2150201 0.3529369 0.3696855 0.4615753 0.4719877 0.5033586 0.5036690 0.5063799 0.5065318 0.5438422 0.5445496 0.5505076 0.5513225 0.7491663 0.7549239 0.7907483 0.7998439 0.8239389 0.8352465 1.0516515 1.0521515 1.1591935 1.1604313 1.1710087 1.1757733 1.3368868 1.3368883 1.3616635 1.3676239 1.4161380 1.4252273 1.4321571 1.4665945 1.4751811 1.4882878 1.5791653 1.6002827 1.6045915 1.6256272 1.6763002 1.6865613 1.7517712 1.7601284 1.7709333 1.7843531 1.7883008 1.8125138 1.8294146 1.8429037 1.8772371 1.8985304 1.9475350 1.9577520 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.47860 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140992 -6.5140916 -6.5140414 -6.5140410 -6.5119809 -6.5119804 -6.5116789 -6.5116762 -6.5045769 -6.5045765 -6.5045281 -6.5045148 -5.7619211 -5.7619206 -3.3037044 -3.3037016 -3.2772283 -3.2772277 -3.2565232 -3.2565198 -1.5161710 -1.5161134 -1.5101944 -1.5101796 -1.5083534 -1.5082460 -1.5050206 -1.5049251 -1.5034961 -1.5034904 -1.5023887 -1.5023595 -1.5016066 -1.5015335 -1.5013919 -1.5013285 -1.4991115 -1.4990875 -1.4969566 -1.4968638 -0.2681759 -0.2581597 -0.0499170 -0.0484014 0.2060406 0.2152816 0.3524641 0.3701403 0.4612706 0.4722602 0.5033382 0.5036616 0.5063918 0.5065497 0.5438131 0.5445605 0.5504942 0.5513549 0.7489355 0.7549722 0.7906536 0.8002085 0.8236318 0.8355671 1.0516335 1.0521616 1.1591440 1.1604599 1.1709166 1.1759339 1.3368630 1.3368680 1.3615321 1.3678136 1.4158916 1.4254865 1.4311587 1.4674573 1.4748429 1.4887196 1.5785999 1.6008877 1.6040037 1.6261740 1.6759369 1.6866684 1.7510984 1.7596937 1.7714314 1.7850532 1.7876369 1.8131978 1.8290146 1.8432590 1.8766495 1.8991281 1.9474284 1.9581831 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.47748 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140916 -6.5140414 -6.5140410 -6.5119809 -6.5119804 -6.5116789 -6.5116762 -6.5045768 -6.5045765 -6.5045283 -6.5045146 -5.7619211 -5.7619206 -3.3037044 -3.3037016 -3.2772283 -3.2772277 -3.2565232 -3.2565198 -1.5161725 -1.5161119 -1.5101948 -1.5101792 -1.5083560 -1.5082433 -1.5050225 -1.5049235 -1.5034960 -1.5034903 -1.5023896 -1.5023587 -1.5016045 -1.5015360 -1.5013938 -1.5013265 -1.4991143 -1.4990846 -1.4969591 -1.4968614 -0.2684295 -0.2578863 -0.0499647 -0.0483704 0.2058169 0.2155441 0.3519910 0.3705943 0.4609650 0.4725317 0.5033173 0.5036533 0.5064045 0.5065681 0.5437833 0.5445709 0.5504813 0.5513878 0.7487027 0.7550125 0.7905696 0.8005769 0.8233251 0.8358880 1.0516153 1.0521715 1.1590933 1.1604885 1.1708273 1.1760957 1.3368377 1.3368467 1.3614031 1.3680039 1.4156455 1.4257460 1.4301600 1.4683106 1.4745048 1.4891589 1.5780357 1.6014937 1.6034167 1.6267154 1.6755753 1.6867611 1.7504126 1.7592828 1.7719278 1.7857485 1.7869736 1.8138823 1.8286139 1.8436147 1.8760624 1.8997259 1.9473327 1.9586204 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47635 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140916 -6.5140414 -6.5140410 -6.5119809 -6.5119803 -6.5116789 -6.5116762 -6.5045768 -6.5045765 -6.5045285 -6.5045144 -5.7619211 -5.7619206 -3.3037044 -3.3037016 -3.2772283 -3.2772277 -3.2565232 -3.2565198 -1.5161739 -1.5161103 -1.5101951 -1.5101788 -1.5083586 -1.5082406 -1.5050243 -1.5049218 -1.5034959 -1.5034902 -1.5023905 -1.5023579 -1.5016023 -1.5015385 -1.5013958 -1.5013246 -1.4991172 -1.4990818 -1.4969616 -1.4968590 -0.2686826 -0.2576124 -0.0500128 -0.0483399 0.2055942 0.2158075 0.3515176 0.3710475 0.4606586 0.4728022 0.5032961 0.5036443 0.5064181 0.5065870 0.5437531 0.5445809 0.5504689 0.5514212 0.7484681 0.7550447 0.7904965 0.8009491 0.8230188 0.8362093 1.0515969 1.0521811 1.1590411 1.1605171 1.1707410 1.1762584 1.3368109 1.3368244 1.3612764 1.3681948 1.4153996 1.4260060 1.4291611 1.4691540 1.4741669 1.4896064 1.5774728 1.6021004 1.6028306 1.6272511 1.6752160 1.6868390 1.7497146 1.7588953 1.7724225 1.7863109 1.7864389 1.8145673 1.8282124 1.8439708 1.8754757 1.9003238 1.9472478 1.9590636 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 98 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 1214.259 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.47523 0.00000 MATRIX SIZE 704 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140993 -6.5140916 -6.5140414 -6.5140410 -6.5119809 -6.5119803 -6.5116789 -6.5116762 -6.5045768 -6.5045765 -6.5045287 -6.5045142 -5.7619212 -5.7619206 -3.3037044 -3.3037016 -3.2772284 -3.2772277 -3.2565232 -3.2565198 -1.5161754 -1.5161088 -1.5101955 -1.5101784 -1.5083612 -1.5082378 -1.5050261 -1.5049202 -1.5034958 -1.5034901 -1.5023914 -1.5023572 -1.5016002 -1.5015409 -1.5013977 -1.5013227 -1.4991201 -1.4990789 -1.4969640 -1.4968566 -0.2689351 -0.2573380 -0.0500613 -0.0483099 0.2053725 0.2160720 0.3510441 0.3715000 0.4603514 0.4730719 0.5032744 0.5036346 0.5064325 0.5066063 0.5437223 0.5445905 0.5504570 0.5514551 0.7482319 0.7550687 0.7904344 0.8013249 0.8227129 0.8365308 1.0515782 1.0521906 1.1589874 1.1605459 1.1706575 1.1764220 1.3367825 1.3368010 1.3611521 1.3683862 1.4151540 1.4262663 1.4281621 1.4699869 1.4738292 1.4900624 1.5769112 1.6022454 1.6027080 1.6277806 1.6748597 1.6869018 1.7490051 1.7585306 1.7729150 1.7856488 1.7871242 1.8152528 1.8278103 1.8443276 1.8748896 1.9009219 1.9471739 1.9595128 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 98 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47410 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140911 -6.5140407 -6.5140400 -6.5119794 -6.5119779 -6.5116752 -6.5116734 -6.5045758 -6.5045725 -6.5045245 -6.5045100 -5.7619211 -5.7619205 -3.3037044 -3.3037011 -3.2772282 -3.2772269 -3.2565229 -3.2565182 -1.5161411 -1.5160747 -1.5101683 -1.5101513 -1.5083521 -1.5082259 -1.5049967 -1.5049055 -1.5034576 -1.5034247 -1.5023078 -1.5023004 -1.5015815 -1.5015092 -1.5013648 -1.5013121 -1.4990984 -1.4990250 -1.4969424 -1.4968398 -0.2691870 -0.2570629 -0.0501099 -0.0482804 0.2051522 0.2163375 0.3505718 0.3719533 0.4600473 0.4733437 0.5032530 0.5036279 0.5064508 0.5066263 0.5436938 0.5446063 0.5504524 0.5514898 0.7480037 0.7550851 0.7903896 0.8017169 0.8224090 0.8368568 1.0515622 1.0522001 1.1589330 1.1605800 1.1705792 1.1765894 1.3367582 1.3367867 1.3610337 1.3685803 1.4149094 1.4265304 1.4271808 1.4708209 1.4734967 1.4905304 1.5763991 1.6017447 1.6033243 1.6283217 1.6745536 1.6870741 1.7483741 1.7582329 1.7734059 1.7849912 1.7878152 1.8159439 1.8274834 1.8447523 1.8744066 1.9015307 1.9471312 1.9599807 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47297 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140911 -6.5140407 -6.5140400 -6.5119794 -6.5119779 -6.5116753 -6.5116734 -6.5045758 -6.5045726 -6.5045247 -6.5045098 -5.7619211 -5.7619205 -3.3037045 -3.3037011 -3.2772282 -3.2772269 -3.2565229 -3.2565182 -1.5161425 -1.5160732 -1.5101679 -1.5101518 -1.5083547 -1.5082232 -1.5049986 -1.5049039 -1.5034574 -1.5034246 -1.5023071 -1.5023016 -1.5015795 -1.5015118 -1.5013669 -1.5013102 -1.4991015 -1.4990222 -1.4969450 -1.4968374 -0.2694385 -0.2567875 -0.0501590 -0.0482514 0.2049325 0.2166039 0.3500979 0.3724042 0.4597385 0.4736114 0.5032306 0.5036167 0.5064667 0.5066465 0.5436619 0.5446151 0.5504414 0.5515246 0.7477643 0.7550926 0.7903497 0.8020996 0.8221039 0.8371790 1.0515430 1.0522092 1.1588763 1.1606091 1.1705018 1.1767549 1.3367265 1.3367611 1.3609142 1.3687725 1.4146644 1.4261823 1.4267916 1.4716315 1.4731590 1.4910050 1.5758400 1.6011613 1.6039336 1.6288375 1.6742051 1.6871055 1.7476419 1.7579148 1.7738934 1.7843303 1.7884897 1.8166304 1.8270795 1.8451110 1.8738210 1.9021289 1.9470794 1.9604413 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47185 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140989 -6.5140911 -6.5140407 -6.5140400 -6.5119794 -6.5119779 -6.5116753 -6.5116734 -6.5045757 -6.5045726 -6.5045250 -6.5045096 -5.7619211 -5.7619205 -3.3037045 -3.3037011 -3.2772282 -3.2772269 -3.2565229 -3.2565182 -1.5161440 -1.5160718 -1.5101675 -1.5101522 -1.5083573 -1.5082205 -1.5050005 -1.5049022 -1.5034572 -1.5034244 -1.5023065 -1.5023029 -1.5015774 -1.5015143 -1.5013689 -1.5013083 -1.4991046 -1.4990194 -1.4969475 -1.4968351 -0.2696895 -0.2565116 -0.0502085 -0.0482230 0.2047138 0.2168712 0.3496238 0.3728543 0.4594290 0.4738781 0.5032078 0.5036048 0.5064835 0.5066670 0.5436293 0.5446235 0.5504310 0.5515598 0.7475236 0.7550918 0.7903209 0.8024855 0.8217992 0.8375015 1.0515236 1.0522181 1.1588181 1.1606383 1.1704275 1.1769213 1.3366932 1.3367344 1.3607973 1.3689650 1.4144196 1.4251843 1.4270532 1.4724299 1.4728214 1.4914896 1.5752821 1.6005789 1.6045436 1.6293453 1.6738615 1.6871209 1.7469009 1.7576177 1.7743778 1.7836701 1.7891588 1.8173173 1.8266754 1.8454710 1.8732359 1.9027273 1.9470386 1.9609074 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 98 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 1200.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.47072 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140913 -6.5140442 -6.5140406 -6.5119851 -6.5119815 -6.5116753 -6.5116741 -6.5045757 -6.5045743 -6.5045347 -6.5045100 -5.7619211 -5.7619205 -3.3037046 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161481 -1.5160705 -1.5101727 -1.5101568 -1.5083997 -1.5082862 -1.5050027 -1.5049146 -1.5034850 -1.5034259 -1.5023746 -1.5023247 -1.5017161 -1.5015312 -1.5013811 -1.5013202 -1.4991084 -1.4990375 -1.4970619 -1.4968481 -0.2699399 -0.2562355 -0.0502586 -0.0481958 0.2044955 0.2171396 0.3491469 0.3733033 0.4591169 0.4741384 0.5031844 0.5035888 0.5064975 0.5066873 0.5435962 0.5446316 0.5504206 0.5515954 0.7472816 0.7550820 0.7903005 0.8028728 0.8214836 0.8378243 1.0515039 1.0522240 1.1587572 1.1606649 1.1703562 1.1770885 1.3366583 1.3367016 1.3606790 1.3691573 1.4141729 1.4241860 1.4273147 1.4724833 1.4732129 1.4919830 1.5747255 1.5999885 1.6050932 1.6298395 1.6735237 1.6871030 1.7461511 1.7573360 1.7748511 1.7829931 1.7898218 1.8179540 1.8262431 1.8458273 1.8725911 1.9029897 1.9470080 1.9613738 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46959 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140913 -6.5140442 -6.5140406 -6.5119851 -6.5119815 -6.5116753 -6.5116741 -6.5045757 -6.5045744 -6.5045349 -6.5045098 -5.7619211 -5.7619205 -3.3037046 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161495 -1.5160691 -1.5101723 -1.5101573 -1.5084025 -1.5082836 -1.5050046 -1.5049131 -1.5034849 -1.5034258 -1.5023738 -1.5023260 -1.5017144 -1.5015337 -1.5013833 -1.5013183 -1.4991115 -1.4990347 -1.4970645 -1.4968458 -0.2701898 -0.2559587 -0.0503088 -0.0481684 0.2042789 0.2174089 0.3486725 0.3737518 0.4588058 0.4744031 0.5031610 0.5035756 0.5065155 0.5067086 0.5435626 0.5446392 0.5504112 0.5516316 0.7470383 0.7550648 0.7902940 0.8032650 0.8211798 0.8381474 1.0514840 1.0522326 1.1586958 1.1606945 1.1702882 1.1772566 1.3366216 1.3366727 1.3605671 1.3693501 1.4139287 1.4231892 1.4275771 1.4721456 1.4739857 1.4924892 1.5741704 1.5994082 1.6057045 1.6303298 1.6731924 1.6870856 1.7453953 1.7570793 1.7753285 1.7823342 1.7904796 1.8186415 1.8258388 1.8461906 1.8720074 1.9035866 1.9469892 1.9618502 1.9995474 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 99 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46847 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141019 -6.5140912 -6.5140442 -6.5140406 -6.5119851 -6.5119816 -6.5116753 -6.5116741 -6.5045757 -6.5045744 -6.5045352 -6.5045096 -5.7619211 -5.7619205 -3.3037046 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161510 -1.5160676 -1.5101719 -1.5101577 -1.5084052 -1.5082810 -1.5050066 -1.5049115 -1.5034848 -1.5034257 -1.5023731 -1.5023273 -1.5017126 -1.5015363 -1.5013854 -1.5013164 -1.4991146 -1.4990319 -1.4970671 -1.4968436 -0.2704392 -0.2556813 -0.0503592 -0.0481416 0.2040632 0.2176791 0.3481980 0.3741994 0.4584939 0.4746669 0.5031373 0.5035618 0.5065343 0.5067303 0.5435283 0.5446464 0.5504023 0.5516682 0.7467939 0.7550394 0.7902986 0.8036600 0.8208763 0.8384709 1.0514639 1.0522409 1.1586327 1.1607243 1.1702234 1.1774254 1.3365833 1.3366427 1.3604578 1.3695429 1.4136846 1.4221932 1.4278399 1.4718078 1.4747447 1.4930071 1.5736166 1.5988290 1.6063166 1.6308103 1.6728684 1.6870516 1.7446332 1.7568417 1.7758019 1.7816758 1.7911316 1.8193295 1.8254346 1.8465559 1.8714243 1.9041835 1.9469814 1.9623317 1.9990590 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46734 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5140912 -6.5140442 -6.5140407 -6.5119851 -6.5119816 -6.5116753 -6.5116741 -6.5045756 -6.5045744 -6.5045354 -6.5045094 -5.7619211 -5.7619205 -3.3037046 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161525 -1.5160661 -1.5101714 -1.5101581 -1.5084079 -1.5082784 -1.5050085 -1.5049100 -1.5034846 -1.5034256 -1.5023724 -1.5023287 -1.5017108 -1.5015389 -1.5013875 -1.5013145 -1.4991177 -1.4990291 -1.4970697 -1.4968414 -0.2706881 -0.2554035 -0.0504101 -0.0481153 0.2038486 0.2179503 0.3477234 0.3746462 0.4581813 0.4749297 0.5031134 0.5035474 0.5065537 0.5067523 0.5434935 0.5446532 0.5503938 0.5517052 0.7465484 0.7550059 0.7903143 0.8040580 0.8205733 0.8387946 1.0514435 1.0522491 1.1585679 1.1607543 1.1701618 1.1775951 1.3365432 1.3366115 1.3603511 1.3697357 1.4134409 1.4211983 1.4281032 1.4714698 1.4754897 1.4935369 1.5730642 1.5982510 1.6069294 1.6312803 1.6725526 1.6870008 1.7438656 1.7566226 1.7762709 1.7810181 1.7917780 1.8200179 1.8250307 1.8469235 1.8708417 1.9047805 1.9469846 1.9628180 1.9985758 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 99 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)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46622 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5140912 -6.5140442 -6.5140407 -6.5119851 -6.5119816 -6.5116753 -6.5116741 -6.5045756 -6.5045745 -6.5045357 -6.5045092 -5.7619211 -5.7619205 -3.3037046 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161539 -1.5160646 -1.5101710 -1.5101586 -1.5084106 -1.5082758 -1.5050105 -1.5049084 -1.5034845 -1.5034255 -1.5023716 -1.5023300 -1.5017091 -1.5015414 -1.5013896 -1.5013126 -1.4991207 -1.4990263 -1.4970723 -1.4968392 -0.2709364 -0.2551252 -0.0504612 -0.0480895 0.2036350 0.2182225 0.3472486 0.3750921 0.4578679 0.4751915 0.5030891 0.5035324 0.5065737 0.5067746 0.5434581 0.5446597 0.5503859 0.5517427 0.7463020 0.7549643 0.7903410 0.8044587 0.8202707 0.8391186 1.0514229 1.0522571 1.1585015 1.1607845 1.1701034 1.1777654 1.3365014 1.3365791 1.3602470 1.3699282 1.4131973 1.4202045 1.4283669 1.4711317 1.4762201 1.4940793 1.5725131 1.5976741 1.6075430 1.6317389 1.6722458 1.6869331 1.7430932 1.7564215 1.7767350 1.7803611 1.7924185 1.8207068 1.8246272 1.8472936 1.8702597 1.9053775 1.9469987 1.9633092 1.9980978 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 99 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46509 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141020 -6.5140912 -6.5140442 -6.5140407 -6.5119851 -6.5119816 -6.5116753 -6.5116741 -6.5045756 -6.5045745 -6.5045359 -6.5045090 -5.7619212 -5.7619204 -3.3037047 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161554 -1.5160632 -1.5101706 -1.5101590 -1.5084133 -1.5082731 -1.5050124 -1.5049069 -1.5034844 -1.5034254 -1.5023709 -1.5023313 -1.5017073 -1.5015440 -1.5013917 -1.5013107 -1.4991238 -1.4990235 -1.4970749 -1.4968369 -0.2711842 -0.2548464 -0.0505126 -0.0480643 0.2034223 0.2184957 0.3467738 0.3755371 0.4575537 0.4754524 0.5030646 0.5035168 0.5065944 0.5067972 0.5434221 0.5446658 0.5503784 0.5517806 0.7460546 0.7549148 0.7903788 0.8048620 0.8199685 0.8394430 1.0514020 1.0522649 1.1584333 1.1608150 1.1700483 1.1779365 1.3364579 1.3365456 1.3601456 1.3701205 1.4129540 1.4192122 1.4286311 1.4707935 1.4769355 1.4946344 1.5719635 1.5970983 1.6081572 1.6321854 1.6719490 1.6868483 1.7423166 1.7562380 1.7771939 1.7797046 1.7930534 1.8213962 1.8242243 1.8476664 1.8696783 1.9059746 1.9470236 1.9638050 1.9976252 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46396 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140912 -6.5140442 -6.5140407 -6.5119851 -6.5119816 -6.5116753 -6.5116741 -6.5045756 -6.5045745 -6.5045362 -6.5045088 -5.7619212 -5.7619204 -3.3037047 -3.3037013 -3.2772283 -3.2772269 -3.2565232 -3.2565188 -1.5161568 -1.5160617 -1.5101702 -1.5101595 -1.5084160 -1.5082705 -1.5050143 -1.5049053 -1.5034842 -1.5034253 -1.5023702 -1.5023327 -1.5017055 -1.5015466 -1.5013939 -1.5013088 -1.4991269 -1.4990207 -1.4970775 -1.4968347 -0.2714315 -0.2545671 -0.0505644 -0.0480397 0.2032107 0.2187698 0.3462988 0.3759813 0.4572388 0.4757122 0.5030398 0.5035007 0.5066157 0.5068202 0.5433855 0.5446715 0.5503714 0.5518190 0.7458065 0.7548574 0.7904274 0.8052680 0.8196667 0.8397676 1.0513809 1.0522725 1.1583634 1.1608458 1.1699966 1.1781083 1.3364126 1.3365107 1.3600468 1.3703122 1.4127110 1.4182215 1.4288956 1.4704550 1.4776356 1.4952026 1.5714153 1.5965239 1.6087722 1.6326189 1.6716631 1.6867463 1.7415364 1.7560714 1.7776473 1.7790488 1.7936825 1.8220860 1.8238221 1.8480422 1.8690975 1.9065718 1.9470595 1.9643054 1.9971581 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46284 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140912 -6.5140442 -6.5140407 -6.5119851 -6.5119817 -6.5116753 -6.5116741 -6.5045756 -6.5045746 -6.5045364 -6.5045086 -5.7619212 -5.7619204 -3.3037047 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161583 -1.5160602 -1.5101698 -1.5101599 -1.5084187 -1.5082679 -1.5050163 -1.5049038 -1.5034840 -1.5034252 -1.5023695 -1.5023340 -1.5017038 -1.5015491 -1.5013960 -1.5013069 -1.4991299 -1.4990179 -1.4970801 -1.4968325 -0.2716782 -0.2542874 -0.0506165 -0.0480156 0.2030001 0.2190449 0.3458238 0.3764245 0.4569231 0.4759710 0.5030148 0.5034840 0.5066375 0.5068434 0.5433484 0.5446768 0.5503649 0.5518577 0.7455575 0.7547922 0.7904869 0.8056764 0.8193654 0.8400925 1.0513595 1.0522800 1.1582918 1.1608768 1.1699482 1.1782808 1.3363655 1.3364746 1.3599508 1.3705035 1.4124682 1.4172326 1.4291606 1.4701163 1.4783202 1.4957842 1.5708684 1.5959506 1.6093878 1.6330384 1.6713892 1.6866270 1.7407531 1.7559213 1.7780945 1.7783937 1.7943061 1.8227762 1.8234208 1.8484211 1.8685173 1.9071690 1.9471060 1.9648101 1.9966966 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 99 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)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.46171 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119817 -6.5116753 -6.5116741 -6.5045755 -6.5045746 -6.5045366 -6.5045084 -5.7619212 -5.7619204 -3.3037047 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161598 -1.5160587 -1.5101694 -1.5101603 -1.5084214 -1.5082653 -1.5050182 -1.5049023 -1.5034839 -1.5034251 -1.5023687 -1.5023354 -1.5017020 -1.5015517 -1.5013981 -1.5013050 -1.4991330 -1.4990151 -1.4970827 -1.4968303 -0.2719244 -0.2540071 -0.0506689 -0.0479921 0.2027906 0.2193210 0.3453488 0.3768668 0.4566067 0.4762289 0.5029896 0.5034669 0.5066599 0.5068669 0.5433106 0.5446818 0.5503588 0.5518969 0.7453079 0.7547195 0.7905571 0.8060872 0.8190645 0.8404178 1.0513379 1.0522873 1.1582185 1.1609081 1.1699031 1.1784539 1.3363166 1.3364372 1.3598574 1.3706940 1.4122256 1.4162458 1.4294261 1.4697773 1.4789890 1.4963794 1.5703230 1.5953786 1.6100040 1.6334431 1.6711282 1.6864904 1.7399672 1.7557872 1.7777392 1.7785353 1.7949241 1.8230204 1.8234668 1.8488035 1.8679377 1.9077662 1.9471633 1.9653192 1.9962409 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.46059 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119817 -6.5116753 -6.5116742 -6.5045755 -6.5045746 -6.5045369 -6.5045082 -5.7619212 -5.7619204 -3.3037047 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161612 -1.5160572 -1.5101690 -1.5101608 -1.5084241 -1.5082626 -1.5050202 -1.5049007 -1.5034837 -1.5034250 -1.5023680 -1.5023367 -1.5017002 -1.5015542 -1.5014002 -1.5013031 -1.4991360 -1.4990123 -1.4970854 -1.4968281 -0.2721701 -0.2537264 -0.0507216 -0.0479691 0.2025820 0.2195980 0.3448737 0.3773082 0.4562895 0.4764857 0.5029642 0.5034492 0.5066829 0.5068906 0.5432722 0.5446865 0.5503532 0.5519366 0.7450577 0.7546393 0.7906378 0.8065003 0.8187640 0.8407433 1.0513161 1.0522944 1.1581434 1.1609397 1.1698614 1.1786277 1.3362659 1.3363984 1.3597668 1.3708836 1.4119832 1.4152612 1.4296920 1.4694381 1.4796419 1.4969882 1.5697790 1.5948079 1.6106209 1.6338319 1.6708812 1.6863363 1.7391792 1.7556686 1.7770853 1.7789692 1.7955367 1.8226213 1.8241579 1.8491896 1.8673588 1.9083635 1.9472312 1.9658325 1.9957910 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 99 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45946 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119817 -6.5116753 -6.5116742 -6.5045755 -6.5045747 -6.5045371 -6.5045080 -5.7619212 -5.7619204 -3.3037048 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161626 -1.5160558 -1.5101686 -1.5101612 -1.5084268 -1.5082600 -1.5050222 -1.5048992 -1.5034835 -1.5034248 -1.5023673 -1.5023381 -1.5016984 -1.5015567 -1.5014023 -1.5013012 -1.4991390 -1.4990095 -1.4970880 -1.4968259 -0.2724152 -0.2534452 -0.0507745 -0.0479467 0.2023744 0.2198759 0.3443986 0.3777486 0.4559716 0.4767415 0.5029386 0.5034311 0.5067064 0.5069147 0.5432332 0.5446907 0.5503481 0.5519766 0.7448069 0.7545518 0.7907289 0.8069156 0.8184640 0.8410691 1.0512939 1.0523013 1.1580665 1.1609716 1.1698230 1.1788020 1.3362134 1.3363583 1.3596789 1.3710721 1.4117410 1.4142791 1.4299583 1.4690986 1.4802788 1.4976107 1.5692364 1.5942385 1.6112385 1.6342039 1.6706493 1.6861649 1.7383894 1.7555652 1.7764321 1.7793957 1.7961441 1.8222236 1.8248494 1.8495795 1.8667806 1.9089607 1.9473095 1.9663498 1.9953470 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45833 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119818 -6.5116754 -6.5116742 -6.5045755 -6.5045747 -6.5045374 -6.5045078 -5.7619212 -5.7619204 -3.3037048 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161641 -1.5160543 -1.5101682 -1.5101616 -1.5084294 -1.5082573 -1.5050241 -1.5048977 -1.5034834 -1.5034247 -1.5023666 -1.5023394 -1.5016966 -1.5015593 -1.5014044 -1.5012993 -1.4991421 -1.4990066 -1.4970906 -1.4968237 -0.2726599 -0.2531635 -0.0508278 -0.0479249 0.2021678 0.2201549 0.3439235 0.3781881 0.4556530 0.4769963 0.5029128 0.5034125 0.5067304 0.5069389 0.5431937 0.5446947 0.5503434 0.5520170 0.7445555 0.7544572 0.7908304 0.8073331 0.8181643 0.8413952 1.0512716 1.0523080 1.1579879 1.1610039 1.1697881 1.1789770 1.3361590 1.3363167 1.3595938 1.3712594 1.4114991 1.4132999 1.4302251 1.4687588 1.4808998 1.4982468 1.5686953 1.5936704 1.6118566 1.6345579 1.6704336 1.6859761 1.7375982 1.7554764 1.7757795 1.7798143 1.7967463 1.8218274 1.8255413 1.8499736 1.8662030 1.9095580 1.9473983 1.9668711 1.9949092 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45721 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119818 -6.5116754 -6.5116742 -6.5045754 -6.5045747 -6.5045376 -6.5045076 -5.7619212 -5.7619204 -3.3037048 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161655 -1.5160528 -1.5101678 -1.5101621 -1.5084321 -1.5082547 -1.5050261 -1.5048962 -1.5034832 -1.5034245 -1.5023659 -1.5023408 -1.5016948 -1.5015618 -1.5014065 -1.5012974 -1.4991451 -1.4990038 -1.4970932 -1.4968215 -0.2729039 -0.2528813 -0.0508814 -0.0479036 0.2019623 0.2204347 0.3434484 0.3786267 0.4553336 0.4772501 0.5028868 0.5033936 0.5067549 0.5069634 0.5431535 0.5446983 0.5503392 0.5520578 0.7443038 0.7543556 0.7909419 0.8077527 0.8178652 0.8417216 1.0512490 1.0523146 1.1579075 1.1610364 1.1697565 1.1791525 1.3361028 1.3362735 1.3595115 1.3714452 1.4112573 1.4123237 1.4304923 1.4684186 1.4815049 1.4988965 1.5681557 1.5931036 1.6124754 1.6348931 1.6702353 1.6857699 1.7368060 1.7554019 1.7751276 1.7802247 1.7973436 1.8214330 1.8262336 1.8503719 1.8656262 1.9101553 1.9474973 1.9673963 1.9944777 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45608 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119818 -6.5116754 -6.5116742 -6.5045754 -6.5045748 -6.5045379 -6.5045074 -5.7619212 -5.7619204 -3.3037048 -3.3037012 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161670 -1.5160513 -1.5101674 -1.5101625 -1.5084348 -1.5082521 -1.5050280 -1.5048946 -1.5034830 -1.5034244 -1.5023651 -1.5023421 -1.5016931 -1.5015643 -1.5014087 -1.5012955 -1.4991481 -1.4990010 -1.4970958 -1.4968193 -0.2731475 -0.2525987 -0.0509353 -0.0478829 0.2017578 0.2207156 0.3429733 0.3790642 0.4550135 0.4775028 0.5028606 0.5033742 0.5067798 0.5069881 0.5431127 0.5447016 0.5503355 0.5520991 0.7440516 0.7542473 0.7910635 0.8081743 0.8175664 0.8420483 1.0512261 1.0523210 1.1578254 1.1610693 1.1697283 1.1793286 1.3360448 1.3362289 1.3594320 1.3716293 1.4110158 1.4113510 1.4307600 1.4680780 1.4820944 1.4995594 1.5676175 1.5925382 1.6130947 1.6352083 1.6700554 1.6855464 1.7360130 1.7553411 1.7744764 1.7806262 1.7979362 1.8210405 1.8269262 1.8507748 1.8650501 1.9107526 1.9476065 1.9679251 1.9940525 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 99 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)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45495 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119818 -6.5116754 -6.5116742 -6.5045754 -6.5045748 -6.5045381 -6.5045072 -5.7619213 -5.7619204 -3.3037048 -3.3037011 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161684 -1.5160498 -1.5101670 -1.5101629 -1.5084374 -1.5082494 -1.5050300 -1.5048931 -1.5034828 -1.5034243 -1.5023644 -1.5023435 -1.5016913 -1.5015668 -1.5014108 -1.5012936 -1.4991511 -1.4989982 -1.4970984 -1.4968171 -0.2733905 -0.2523156 -0.0509894 -0.0478628 0.2015542 0.2209974 0.3424982 0.3795008 0.4546927 0.4777546 0.5028343 0.5033543 0.5068052 0.5070130 0.5430713 0.5447045 0.5503321 0.5521407 0.7437991 0.7541324 0.7911947 0.8085978 0.8172681 0.8423752 1.0512030 1.0523273 1.1577416 1.1611025 1.1697035 1.1795051 1.3359850 1.3361826 1.3593552 1.3718115 1.4103820 1.4107745 1.4310281 1.4677372 1.4826684 1.5002354 1.5670808 1.5919742 1.6137146 1.6355024 1.6698950 1.6853056 1.7352197 1.7552936 1.7738258 1.7810185 1.7985244 1.8206501 1.8276193 1.8511823 1.8644747 1.9113499 1.9477257 1.9684576 1.9936339 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 99 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)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45383 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119818 -6.5116754 -6.5116742 -6.5045754 -6.5045748 -6.5045383 -6.5045070 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161698 -1.5160483 -1.5101665 -1.5101634 -1.5084401 -1.5082468 -1.5050320 -1.5048916 -1.5034826 -1.5034241 -1.5023637 -1.5023448 -1.5016895 -1.5015693 -1.5014129 -1.5012917 -1.4991541 -1.4989954 -1.4971010 -1.4968149 -0.2736330 -0.2520320 -0.0510438 -0.0478433 0.2013517 0.2212801 0.3420231 0.3799364 0.4543712 0.4780053 0.5028078 0.5033342 0.5068311 0.5070382 0.5430292 0.5447072 0.5503293 0.5521827 0.7435464 0.7540112 0.7913356 0.8090231 0.8169703 0.8427025 1.0511796 1.0523333 1.1576561 1.1611360 1.1696821 1.1796822 1.3359232 1.3361347 1.3592813 1.3719915 1.4094172 1.4105334 1.4312967 1.4673959 1.4832274 1.5009242 1.5665455 1.5914116 1.6143351 1.6357745 1.6697552 1.6850477 1.7344261 1.7552590 1.7731758 1.7814011 1.7991083 1.8202620 1.8283127 1.8515947 1.8639000 1.9119472 1.9478547 1.9689937 1.9932220 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45270 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119819 -6.5116754 -6.5116742 -6.5045753 -6.5045749 -6.5045386 -6.5045068 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772283 -3.2772269 -3.2565233 -3.2565188 -1.5161713 -1.5160468 -1.5101661 -1.5101638 -1.5084428 -1.5082441 -1.5050340 -1.5048901 -1.5034824 -1.5034239 -1.5023630 -1.5023462 -1.5016877 -1.5015718 -1.5014150 -1.5012898 -1.4991571 -1.4989925 -1.4971037 -1.4968128 -0.2738749 -0.2517479 -0.0510986 -0.0478244 0.2011502 0.2215638 0.3415481 0.3803709 0.4540489 0.4782549 0.5027812 0.5033136 0.5068573 0.5070635 0.5429865 0.5447095 0.5503268 0.5522251 0.7432933 0.7538839 0.7914859 0.8094503 0.8166729 0.8430300 1.0511559 1.0523392 1.1575688 1.1611700 1.1696641 1.1798598 1.3358597 1.3360850 1.3592102 1.3721689 1.4084569 1.4102924 1.4315657 1.4670542 1.4837716 1.5016252 1.5660118 1.5908504 1.6149561 1.6360236 1.6696371 1.6847728 1.7336326 1.7552368 1.7725265 1.7817734 1.7996883 1.8198765 1.8290065 1.8520122 1.8633262 1.9125445 1.9479934 1.9695331 1.9928170 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.45158 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119819 -6.5116754 -6.5116742 -6.5045753 -6.5045749 -6.5045388 -6.5045066 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161727 -1.5160453 -1.5101657 -1.5101642 -1.5084454 -1.5082414 -1.5050359 -1.5048886 -1.5034822 -1.5034238 -1.5023623 -1.5023476 -1.5016859 -1.5015743 -1.5014171 -1.5012879 -1.4991601 -1.4989897 -1.4971063 -1.4968106 -0.2741163 -0.2514634 -0.0511535 -0.0478061 0.2009497 0.2218484 0.3410732 0.3808045 0.4537260 0.4785035 0.5027544 0.5032927 0.5068840 0.5070890 0.5429433 0.5447115 0.5503248 0.5522678 0.7430401 0.7537507 0.7916454 0.8098791 0.8163759 0.8433578 1.0511320 1.0523449 1.1574799 1.1612042 1.1696494 1.1800379 1.3357942 1.3360335 1.3591420 1.3723435 1.4075016 1.4100517 1.4318352 1.4667121 1.4843014 1.5023381 1.5654796 1.5902905 1.6155776 1.6362487 1.6695417 1.6844810 1.7328394 1.7552264 1.7718779 1.7821350 1.8002646 1.8194937 1.8297007 1.8524348 1.8627531 1.9131418 1.9481415 1.9700758 1.9924190 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.45045 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140912 -6.5140442 -6.5140407 -6.5119850 -6.5119819 -6.5116754 -6.5116742 -6.5045753 -6.5045749 -6.5045391 -6.5045064 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161741 -1.5160438 -1.5101653 -1.5101646 -1.5084480 -1.5082388 -1.5050379 -1.5048871 -1.5034819 -1.5034236 -1.5023616 -1.5023489 -1.5016841 -1.5015768 -1.5014192 -1.5012860 -1.4991631 -1.4989869 -1.4971089 -1.4968084 -0.2743572 -0.2511783 -0.0512088 -0.0477883 0.2007502 0.2221340 0.3405983 0.3812370 0.4534023 0.4787511 0.5027275 0.5032715 0.5069111 0.5071147 0.5428993 0.5447132 0.5503232 0.5523109 0.7427868 0.7536118 0.7918139 0.8103097 0.8160794 0.8436859 1.0511079 1.0523505 1.1573893 1.1612389 1.1696381 1.1802164 1.3357269 1.3359801 1.3590765 1.3725147 1.4065517 1.4098111 1.4321052 1.4663695 1.4848174 1.5030624 1.5649488 1.5897322 1.6161997 1.6364489 1.6694698 1.6841724 1.7320466 1.7552276 1.7712300 1.7824855 1.8008376 1.8191139 1.8303952 1.8528628 1.8621809 1.9137390 1.9482990 1.9706218 1.9920284 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44932 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140911 -6.5140442 -6.5140407 -6.5119850 -6.5119819 -6.5116754 -6.5116742 -6.5045753 -6.5045750 -6.5045393 -6.5045062 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161755 -1.5160423 -1.5101651 -1.5101649 -1.5084507 -1.5082361 -1.5050399 -1.5048857 -1.5034817 -1.5034234 -1.5023609 -1.5023503 -1.5016823 -1.5015793 -1.5014213 -1.5012841 -1.4991661 -1.4989840 -1.4971115 -1.4968062 -0.2745975 -0.2508929 -0.0512643 -0.0477712 0.2005517 0.2224206 0.3401236 0.3816684 0.4530779 0.4789976 0.5027005 0.5032499 0.5069385 0.5071406 0.5428548 0.5447146 0.5503220 0.5523544 0.7425333 0.7534674 0.7919913 0.8107418 0.8157833 0.8440142 1.0510834 1.0523559 1.1572971 1.1612739 1.1696301 1.1803953 1.3356578 1.3359248 1.3590140 1.3726823 1.4056079 1.4095707 1.4323756 1.4660266 1.4853201 1.5037975 1.5644196 1.5891752 1.6168222 1.6366235 1.6694224 1.6838472 1.7312546 1.7552396 1.7705827 1.7828243 1.8014075 1.8187373 1.8310900 1.8532963 1.8616095 1.9143362 1.9484655 1.9711709 1.9916451 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44820 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140911 -6.5140442 -6.5140407 -6.5119850 -6.5119819 -6.5116754 -6.5116742 -6.5045752 -6.5045750 -6.5045395 -6.5045060 -5.7619213 -5.7619203 -3.3037049 -3.3037011 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161770 -1.5160408 -1.5101655 -1.5101645 -1.5084533 -1.5082334 -1.5050419 -1.5048842 -1.5034815 -1.5034233 -1.5023602 -1.5023517 -1.5016805 -1.5015818 -1.5014233 -1.5012822 -1.4991691 -1.4989812 -1.4971141 -1.4968041 -0.2748373 -0.2506069 -0.0513201 -0.0477547 0.2003542 0.2227080 0.3396489 0.3820988 0.4527528 0.4792431 0.5026734 0.5032281 0.5069663 0.5071666 0.5428096 0.5447158 0.5503213 0.5523983 0.7422798 0.7533179 0.7921772 0.8111755 0.8154877 0.8443428 1.0510588 1.0523611 1.1572032 1.1613092 1.1696255 1.1805747 1.3355868 1.3358674 1.3589542 1.3728457 1.4046707 1.4093306 1.4326465 1.4656831 1.4858099 1.5045429 1.5638920 1.5886198 1.6174452 1.6367718 1.6694001 1.6835057 1.7304634 1.7552621 1.7699361 1.7831510 1.8019748 1.8183641 1.8317850 1.8537353 1.8610390 1.9149334 1.9486409 1.9717230 1.9912695 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 99 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 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44707 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141026 -6.5140911 -6.5140442 -6.5140408 -6.5119850 -6.5119820 -6.5116754 -6.5116742 -6.5045752 -6.5045750 -6.5045398 -6.5045058 -5.7619213 -5.7619203 -3.3037050 -3.3037011 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161784 -1.5160393 -1.5101659 -1.5101641 -1.5084559 -1.5082308 -1.5050439 -1.5048827 -1.5034813 -1.5034231 -1.5023595 -1.5023531 -1.5016787 -1.5015843 -1.5014254 -1.5012803 -1.4991720 -1.4989784 -1.4971167 -1.4968019 -0.2750765 -0.2503205 -0.0513761 -0.0477388 0.2001577 0.2229965 0.3391744 0.3825281 0.4524271 0.4794875 0.5026461 0.5032059 0.5069945 0.5071928 0.5427637 0.5447166 0.5503210 0.5524425 0.7420263 0.7531633 0.7923715 0.8116107 0.8151925 0.8446717 1.0510338 1.0523662 1.1571078 1.1613450 1.1696242 1.1807544 1.3355139 1.3358079 1.3588973 1.3730043 1.4037408 1.4090905 1.4329179 1.4653392 1.4862875 1.5052980 1.5633658 1.5880658 1.6180687 1.6368931 1.6694036 1.6831480 1.7296732 1.7552945 1.7692902 1.7834653 1.8025397 1.8179945 1.8324804 1.8541800 1.8604694 1.9155305 1.9488248 1.9722780 1.9909018 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 99 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44595 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140911 -6.5140442 -6.5140408 -6.5119850 -6.5119820 -6.5116754 -6.5116742 -6.5045752 -6.5045750 -6.5045400 -6.5045056 -5.7619213 -5.7619203 -3.3037050 -3.3037010 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161798 -1.5160378 -1.5101663 -1.5101636 -1.5084586 -1.5082281 -1.5050459 -1.5048812 -1.5034810 -1.5034229 -1.5023588 -1.5023544 -1.5016769 -1.5015868 -1.5014275 -1.5012784 -1.4991750 -1.4989755 -1.4971194 -1.4967997 -0.2753152 -0.2500336 -0.0514325 -0.0477235 0.1999623 0.2232858 0.3386999 0.3829563 0.4521006 0.4797308 0.5026188 0.5031835 0.5070230 0.5072191 0.5427172 0.5447172 0.5503210 0.5524870 0.7417728 0.7530040 0.7925740 0.8120473 0.8148978 0.8450008 1.0510086 1.0523711 1.1570108 1.1613811 1.1696262 1.1809345 1.3354392 1.3357461 1.3588432 1.3731576 1.4028190 1.4088507 1.4331897 1.4649949 1.4867533 1.5060623 1.5628412 1.5875132 1.6186926 1.6369870 1.6694334 1.6827743 1.7288842 1.7553364 1.7686450 1.7837666 1.8031027 1.8176289 1.8331760 1.8546305 1.8599008 1.9161276 1.9490172 1.9728359 1.9905422 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 99 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)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1212.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44482 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140911 -6.5140442 -6.5140408 -6.5119850 -6.5119820 -6.5116754 -6.5116742 -6.5045752 -6.5045751 -6.5045403 -6.5045054 -5.7619213 -5.7619203 -3.3037050 -3.3037010 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161812 -1.5160363 -1.5101667 -1.5101632 -1.5084612 -1.5082254 -1.5050479 -1.5048798 -1.5034808 -1.5034227 -1.5023581 -1.5023558 -1.5016751 -1.5015892 -1.5014296 -1.5012765 -1.4991779 -1.4989727 -1.4971220 -1.4967976 -0.2755534 -0.2497462 -0.0514890 -0.0477088 0.1997678 0.2235761 0.3382257 0.3833835 0.4517735 0.4799731 0.5025914 0.5031607 0.5070518 0.5072456 0.5426701 0.5447174 0.5503215 0.5525319 0.7415193 0.7528401 0.7927845 0.8124852 0.8146035 0.8453302 1.0509831 1.0523758 1.1569123 1.1614177 1.1696314 1.1811150 1.3353627 1.3356820 1.3587920 1.3733049 1.4019059 1.4086110 1.4334620 1.4646500 1.4872079 1.5068351 1.5623182 1.5869622 1.6193169 1.6370532 1.6694898 1.6823849 1.7280965 1.7553871 1.7680004 1.7840545 1.8036640 1.8172675 1.8338719 1.8550867 1.8593332 1.9167246 1.9492176 1.9733965 1.9901909 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 99 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44369 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140911 -6.5140442 -6.5140408 -6.5119850 -6.5119820 -6.5116754 -6.5116742 -6.5045751 -6.5045751 -6.5045405 -6.5045052 -5.7619214 -5.7619203 -3.3037050 -3.3037010 -3.2772284 -3.2772269 -3.2565233 -3.2565189 -1.5161826 -1.5160348 -1.5101672 -1.5101628 -1.5084638 -1.5082227 -1.5050498 -1.5048783 -1.5034805 -1.5034225 -1.5023574 -1.5023572 -1.5016733 -1.5015917 -1.5014317 -1.5012746 -1.4991809 -1.4989699 -1.4971246 -1.4967954 -0.2757910 -0.2494583 -0.0515458 -0.0476947 0.1995744 0.2238674 0.3377515 0.3838095 0.4514456 0.4802143 0.5025639 0.5031378 0.5070810 0.5072722 0.5426222 0.5447175 0.5503224 0.5525771 0.7412659 0.7526720 0.7930027 0.8129245 0.8143097 0.8456598 1.0509574 1.0523804 1.1568123 1.1614546 1.1696399 1.1812958 1.3352843 1.3356154 1.3587436 1.3734454 1.4010027 1.4083715 1.4337348 1.4643046 1.4876519 1.5076160 1.5617968 1.5864126 1.6199416 1.6370915 1.6695731 1.6819800 1.7273103 1.7554461 1.7673565 1.7843287 1.8042240 1.8169105 1.8345679 1.8555489 1.8587666 1.9173216 1.9494258 1.9739598 1.9898482 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.44257 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119818 -6.5116752 -6.5116712 -6.5045750 -6.5045738 -6.5045358 -6.5045045 -5.7619213 -5.7619202 -3.3037050 -3.3037010 -3.2772282 -3.2772265 -3.2565233 -3.2565183 -1.5161603 -1.5160298 -1.5101560 -1.5101555 -1.5084664 -1.5082201 -1.5050518 -1.5048768 -1.5034650 -1.5034145 -1.5023347 -1.5023261 -1.5016715 -1.5015941 -1.5014338 -1.5012727 -1.4991837 -1.4988867 -1.4971236 -1.4967521 -0.2760281 -0.2491699 -0.0516027 -0.0476808 0.1993819 0.2241597 0.3372795 0.3842351 0.4511174 0.4804567 0.5025363 0.5031145 0.5071104 0.5072990 0.5425739 0.5447196 0.5503272 0.5526229 0.7410128 0.7525019 0.7932285 0.8133652 0.8140164 0.8459898 1.0509314 1.0523848 1.1567265 1.1614947 1.1696517 1.1814793 1.3352041 1.3355463 1.3586983 1.3735785 1.4001134 1.4081321 1.4340080 1.4639619 1.4880863 1.5084055 1.5612769 1.5858795 1.6205667 1.6371070 1.6697164 1.6815758 1.7265388 1.7555138 1.7667134 1.7845976 1.8047975 1.8165597 1.8352641 1.8560998 1.8582012 1.9179184 1.9497012 1.9745319 1.9895262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44144 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141028 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119819 -6.5116752 -6.5116712 -6.5045751 -6.5045738 -6.5045361 -6.5045043 -5.7619213 -5.7619202 -3.3037051 -3.3037010 -3.2772282 -3.2772265 -3.2565234 -3.2565183 -1.5161617 -1.5160283 -1.5101565 -1.5101551 -1.5084690 -1.5082174 -1.5050538 -1.5048754 -1.5034648 -1.5034143 -1.5023361 -1.5023256 -1.5016697 -1.5015966 -1.5014359 -1.5012708 -1.4991866 -1.4988839 -1.4971263 -1.4967500 -0.2762647 -0.2488812 -0.0516600 -0.0476680 0.1991905 0.2244529 0.3368057 0.3846589 0.4507882 0.4806957 0.5025086 0.5030911 0.5071401 0.5073259 0.5425248 0.5447191 0.5503288 0.5526688 0.7407597 0.7523258 0.7934617 0.8137235 0.8138070 0.8463199 1.0509051 1.0523890 1.1566236 1.1615325 1.1696666 1.1816608 1.3351221 1.3354744 1.3586556 1.3737026 1.3992328 1.4078929 1.4342817 1.4636155 1.4885106 1.5092007 1.5607586 1.5853328 1.6211922 1.6370890 1.6698539 1.6811407 1.7257555 1.7555879 1.7660709 1.7848439 1.8053559 1.8162124 1.8359603 1.8565727 1.8576368 1.9185152 1.9499253 1.9751001 1.9892012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44032 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119819 -6.5116752 -6.5116712 -6.5045751 -6.5045738 -6.5045363 -6.5045041 -5.7619214 -5.7619202 -3.3037051 -3.3037010 -3.2772282 -3.2772265 -3.2565234 -3.2565183 -1.5161631 -1.5160267 -1.5101569 -1.5101548 -1.5084716 -1.5082147 -1.5050558 -1.5048739 -1.5034646 -1.5034140 -1.5023376 -1.5023251 -1.5016678 -1.5015990 -1.5014380 -1.5012689 -1.4991896 -1.4988811 -1.4971289 -1.4967480 -0.2765007 -0.2485919 -0.0517175 -0.0476558 0.1990000 0.2247469 0.3363321 0.3850815 0.4504584 0.4809336 0.5024808 0.5030674 0.5071701 0.5073529 0.5424750 0.5447184 0.5503308 0.5527150 0.7405068 0.7521461 0.7937021 0.8134311 0.8142499 0.8466503 1.0508786 1.0523931 1.1565192 1.1615706 1.1696847 1.1818425 1.3350383 1.3353996 1.3586157 1.3738170 1.3983655 1.4076538 1.4345559 1.4632686 1.4889259 1.5100022 1.5602419 1.5847877 1.6218181 1.6370434 1.6700180 1.6806910 1.7249741 1.7556686 1.7654290 1.7850756 1.8059141 1.8158703 1.8366566 1.8570516 1.8570737 1.9191120 1.9501563 1.9756707 1.9888855 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43919 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119819 -6.5116752 -6.5116712 -6.5045751 -6.5045737 -6.5045365 -6.5045039 -5.7619214 -5.7619202 -3.3037051 -3.3037010 -3.2772282 -3.2772265 -3.2565234 -3.2565183 -1.5161645 -1.5160252 -1.5101574 -1.5101544 -1.5084742 -1.5082120 -1.5050579 -1.5048725 -1.5034644 -1.5034138 -1.5023390 -1.5023246 -1.5016660 -1.5016015 -1.5014400 -1.5012670 -1.4991925 -1.4988784 -1.4971316 -1.4967459 -0.2767361 -0.2483022 -0.0517753 -0.0476443 0.1988106 0.2250419 0.3358587 0.3855030 0.4501278 0.4811705 0.5024530 0.5030435 0.5072004 0.5073800 0.5424245 0.5447174 0.5503332 0.5527614 0.7402541 0.7519630 0.7939494 0.8131392 0.8146939 0.8469810 1.0508517 1.0523971 1.1564135 1.1616091 1.1697059 1.1820245 1.3349527 1.3353219 1.3585786 1.3739202 1.3975129 1.4074149 1.4348306 1.4629211 1.4893326 1.5108095 1.5597268 1.5842441 1.6224442 1.6369707 1.6702083 1.6802268 1.7241944 1.7557555 1.7647879 1.7852924 1.8064722 1.8155338 1.8373529 1.8565120 1.8575363 1.9197086 1.9503938 1.9762437 1.9885796 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43806 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141029 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119819 -6.5116752 -6.5116712 -6.5045752 -6.5045737 -6.5045368 -6.5045037 -5.7619214 -5.7619201 -3.3037051 -3.3037010 -3.2772282 -3.2772265 -3.2565234 -3.2565183 -1.5161659 -1.5160237 -1.5101578 -1.5101540 -1.5084768 -1.5082093 -1.5050599 -1.5048710 -1.5034642 -1.5034136 -1.5023405 -1.5023241 -1.5016642 -1.5016039 -1.5014421 -1.5012651 -1.4991954 -1.4988756 -1.4971342 -1.4967438 -0.2769711 -0.2480121 -0.0518333 -0.0476334 0.1986221 0.2253379 0.3353855 0.3859233 0.4497966 0.4814063 0.5024251 0.5030194 0.5072310 0.5074072 0.5423733 0.5447161 0.5503360 0.5528082 0.7400017 0.7517767 0.7942036 0.8128477 0.8151390 0.8473119 1.0508247 1.0524008 1.1563065 1.1616480 1.1697302 1.1822068 1.3348653 1.3352410 1.3585443 1.3740109 1.3966765 1.4071761 1.4351058 1.4625731 1.4897312 1.5116221 1.5592133 1.5837020 1.6230707 1.6368712 1.6704243 1.6797484 1.7234167 1.7558478 1.7641475 1.7854940 1.8070308 1.8152032 1.8380490 1.8559517 1.8580269 1.9203052 1.9506375 1.9768188 1.9882836 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43694 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140911 -6.5140442 -6.5140408 -6.5119844 -6.5119819 -6.5116752 -6.5116712 -6.5045752 -6.5045737 -6.5045370 -6.5045035 -5.7619214 -5.7619201 -3.3037051 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161673 -1.5160222 -1.5101583 -1.5101537 -1.5084794 -1.5082066 -1.5050619 -1.5048696 -1.5034640 -1.5034133 -1.5023419 -1.5023237 -1.5016624 -1.5016063 -1.5014442 -1.5012632 -1.4991983 -1.4988728 -1.4971369 -1.4967418 -0.2772054 -0.2477214 -0.0518916 -0.0476231 0.1984347 0.2256347 0.3349126 0.3863425 0.4494648 0.4816409 0.5023972 0.5029951 0.5072618 0.5074345 0.5423215 0.5447147 0.5503391 0.5528553 0.7397496 0.7515875 0.7944643 0.8125566 0.8155852 0.8476431 1.0507973 1.0524045 1.1561982 1.1616874 1.1697576 1.1823893 1.3347762 1.3351568 1.3585127 1.3740875 1.3958583 1.4069375 1.4353814 1.4622246 1.4901222 1.5124395 1.5587015 1.5831615 1.6236975 1.6367457 1.6706654 1.6792562 1.7226411 1.7559449 1.7635078 1.7856802 1.8075900 1.8148787 1.8387448 1.8553929 1.8585233 1.9209016 1.9508870 1.9773961 1.9879981 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43581 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140910 -6.5140442 -6.5140408 -6.5119844 -6.5119820 -6.5116752 -6.5116712 -6.5045752 -6.5045737 -6.5045373 -6.5045033 -5.7619214 -5.7619201 -3.3037051 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161687 -1.5160207 -1.5101587 -1.5101533 -1.5084820 -1.5082039 -1.5050639 -1.5048681 -1.5034637 -1.5034130 -1.5023433 -1.5023232 -1.5016606 -1.5016088 -1.5014463 -1.5012613 -1.4992012 -1.4988700 -1.4971395 -1.4967397 -0.2774393 -0.2474303 -0.0519500 -0.0476135 0.1982483 0.2259325 0.3344399 0.3867605 0.4491323 0.4818744 0.5023692 0.5029706 0.5072928 0.5074620 0.5422689 0.5447130 0.5503426 0.5529026 0.7394978 0.7513955 0.7947314 0.8122661 0.8160323 0.8479745 1.0507697 1.0524079 1.1560886 1.1617271 1.1697881 1.1825720 1.3346853 1.3350691 1.3584840 1.3741481 1.3950602 1.4066990 1.4356575 1.4618755 1.4905060 1.5132613 1.5581912 1.5826225 1.6243246 1.6365947 1.6709310 1.6787505 1.7218675 1.7560464 1.7628688 1.7858509 1.8081501 1.8145607 1.8394402 1.8548360 1.8590255 1.9214980 1.9511419 1.9779755 1.9877232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43468 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140910 -6.5140442 -6.5140408 -6.5119844 -6.5119820 -6.5116752 -6.5116712 -6.5045752 -6.5045737 -6.5045375 -6.5045031 -5.7619214 -5.7619201 -3.3037052 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161701 -1.5160191 -1.5101592 -1.5101529 -1.5084846 -1.5082012 -1.5050659 -1.5048667 -1.5034635 -1.5034128 -1.5023448 -1.5023227 -1.5016588 -1.5016112 -1.5014483 -1.5012594 -1.4992041 -1.4988672 -1.4971422 -1.4967377 -0.2776725 -0.2471388 -0.0520087 -0.0476046 0.1980628 0.2262312 0.3339675 0.3871772 0.4487992 0.4821069 0.5023412 0.5029460 0.5073241 0.5074895 0.5422157 0.5447111 0.5503464 0.5529503 0.7392463 0.7512010 0.7950047 0.8119760 0.8164804 0.8483061 1.0507417 1.0524113 1.1559779 1.1617673 1.1698216 1.1827550 1.3345927 1.3349778 1.3584579 1.3741906 1.3942845 1.4064606 1.4359342 1.4615258 1.4908830 1.5140871 1.5576826 1.5820851 1.6249519 1.6364192 1.6712202 1.6782315 1.7210961 1.7561516 1.7622305 1.7860060 1.8087114 1.8142496 1.8401349 1.8542810 1.8595334 1.9220943 1.9514017 1.9785569 1.9874593 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43356 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140910 -6.5140442 -6.5140408 -6.5119844 -6.5119820 -6.5116752 -6.5116712 -6.5045753 -6.5045737 -6.5045377 -6.5045029 -5.7619214 -5.7619201 -3.3037052 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161715 -1.5160176 -1.5101596 -1.5101526 -1.5084871 -1.5081985 -1.5050679 -1.5048653 -1.5034633 -1.5034125 -1.5023462 -1.5023222 -1.5016570 -1.5016136 -1.5014504 -1.5012575 -1.4992070 -1.4988645 -1.4971448 -1.4967357 -0.2779053 -0.2468468 -0.0520676 -0.0475963 0.1978784 0.2265309 0.3334953 0.3875928 0.4484654 0.4823382 0.5023131 0.5029211 0.5073556 0.5075171 0.5421618 0.5447090 0.5503506 0.5529982 0.7389951 0.7510041 0.7952841 0.8116864 0.8169293 0.8486380 1.0507136 1.0524144 1.1558659 1.1618079 1.1698580 1.1829381 1.3344984 1.3348826 1.3584347 1.3742129 1.3935337 1.4062224 1.4362113 1.4611756 1.4912536 1.5149164 1.5571757 1.5815492 1.6255795 1.6362200 1.6715322 1.6776995 1.7203269 1.7562598 1.7615929 1.7861453 1.8092742 1.8139456 1.8408286 1.8537284 1.8600469 1.9226904 1.9516660 1.9791403 1.9872069 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43243 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119820 -6.5116752 -6.5116712 -6.5045753 -6.5045736 -6.5045380 -6.5045027 -5.7619214 -5.7619201 -3.3037052 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161729 -1.5160161 -1.5101600 -1.5101522 -1.5084897 -1.5081958 -1.5050699 -1.5048639 -1.5034630 -1.5034122 -1.5023477 -1.5023218 -1.5016551 -1.5016160 -1.5014525 -1.5012556 -1.4992099 -1.4988617 -1.4971475 -1.4967336 -0.2781375 -0.2465543 -0.0521268 -0.0475887 0.1976950 0.2268314 0.3330234 0.3880071 0.4481309 0.4825684 0.5022850 0.5028961 0.5073874 0.5075449 0.5421072 0.5447066 0.5503551 0.5530464 0.7387444 0.7508050 0.7955694 0.8113973 0.8173791 0.8489702 1.0506851 1.0524175 1.1557529 1.1618489 1.1698975 1.1831214 1.3344024 1.3347833 1.3584141 1.3742125 1.3928103 1.4059843 1.4364889 1.4608248 1.4916181 1.5157488 1.5566704 1.5810149 1.6262073 1.6359979 1.6718660 1.6771548 1.7195600 1.7563705 1.7609560 1.7862689 1.8098387 1.8136491 1.8415209 1.8531785 1.8605659 1.9232864 1.9519345 1.9797254 1.9869664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43131 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141032 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119820 -6.5116752 -6.5116712 -6.5045753 -6.5045736 -6.5045382 -6.5045025 -5.7619214 -5.7619201 -3.3037052 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161743 -1.5160145 -1.5101605 -1.5101519 -1.5084923 -1.5081931 -1.5050720 -1.5048624 -1.5034628 -1.5034120 -1.5023491 -1.5023213 -1.5016533 -1.5016184 -1.5014545 -1.5012537 -1.4992128 -1.4988589 -1.4971501 -1.4967316 -0.2783691 -0.2462614 -0.0521861 -0.0475817 0.1975126 0.2271329 0.3325518 0.3884203 0.4477959 0.4827974 0.5022568 0.5028710 0.5074193 0.5075727 0.5420518 0.5447041 0.5503600 0.5530948 0.7384940 0.7506041 0.7958603 0.8111087 0.8178297 0.8493025 1.0506564 1.0524203 1.1556388 1.1618903 1.1699398 1.1833049 1.3343048 1.3346797 1.3583963 1.3741868 1.3921173 1.4057462 1.4367670 1.4604735 1.4919770 1.5165840 1.5561668 1.5804822 1.6268353 1.6357539 1.6722208 1.6765978 1.7187955 1.7564830 1.7603198 1.7863767 1.8104050 1.8133604 1.8422111 1.8526322 1.8610903 1.9238823 1.9522065 1.9803124 1.9867381 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2519.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.43018 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141032 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119821 -6.5116752 -6.5116713 -6.5045754 -6.5045736 -6.5045384 -6.5045023 -5.7619214 -5.7619201 -3.3037052 -3.3037009 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161756 -1.5160130 -1.5101609 -1.5101515 -1.5084948 -1.5081904 -1.5050740 -1.5048610 -1.5034625 -1.5034117 -1.5023506 -1.5023208 -1.5016515 -1.5016208 -1.5014566 -1.5012518 -1.4992157 -1.4988561 -1.4971528 -1.4967296 -0.2786002 -0.2459680 -0.0522457 -0.0475754 0.1973311 0.2274353 0.3320806 0.3888321 0.4474602 0.4830254 0.5022286 0.5028457 0.5074514 0.5076005 0.5419958 0.5447013 0.5503652 0.5531435 0.7382441 0.7504013 0.7961568 0.8108205 0.8182811 0.8496351 1.0506273 1.0524231 1.1555236 1.1619321 1.1699850 1.1834886 1.3342055 1.3345716 1.3583811 1.3741329 1.3914578 1.4055083 1.4370455 1.4601215 1.4923304 1.5174217 1.5556649 1.5799510 1.6274635 1.6354891 1.6725956 1.6760287 1.7180333 1.7565968 1.7596844 1.7864687 1.8109734 1.8130799 1.8428982 1.8520903 1.8616199 1.9244781 1.9524816 1.9809011 1.9865225 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.42905 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141032 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119821 -6.5116752 -6.5116713 -6.5045754 -6.5045736 -6.5045387 -6.5045021 -5.7619215 -5.7619201 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161770 -1.5160115 -1.5101614 -1.5101511 -1.5084974 -1.5081876 -1.5050760 -1.5048596 -1.5034623 -1.5034114 -1.5023521 -1.5023204 -1.5016497 -1.5016232 -1.5014586 -1.5012499 -1.4992186 -1.4988533 -1.4971554 -1.4967275 -0.2788308 -0.2456742 -0.0523054 -0.0475698 0.1971507 0.2277387 0.3316096 0.3892428 0.4471238 0.4832522 0.5022004 0.5028202 0.5074838 0.5076285 0.5419390 0.5446984 0.5503707 0.5531925 0.7379946 0.7501970 0.7964587 0.8105328 0.8187332 0.8499679 1.0505980 1.0524256 1.1554075 1.1619744 1.1700332 1.1836723 1.3341046 1.3344587 1.3583686 1.3740482 1.3908347 1.4052706 1.4373246 1.4597690 1.4926788 1.5182614 1.5551646 1.5794214 1.6280918 1.6352042 1.6729893 1.6754479 1.7172735 1.7567112 1.7590496 1.7865450 1.8115440 1.8128079 1.8435807 1.8515545 1.8621547 1.9250737 1.9527594 1.9814914 1.9863201 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.42793 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119821 -6.5116752 -6.5116713 -6.5045754 -6.5045736 -6.5045389 -6.5045019 -5.7619215 -5.7619201 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161784 -1.5160099 -1.5101618 -1.5101507 -1.5084999 -1.5081849 -1.5050780 -1.5048582 -1.5034620 -1.5034111 -1.5023535 -1.5023199 -1.5016478 -1.5016256 -1.5014607 -1.5012480 -1.4992215 -1.4988505 -1.4971581 -1.4967255 -0.2790608 -0.2453799 -0.0523654 -0.0475649 0.1969712 0.2280429 0.3311390 0.3896521 0.4467869 0.4834778 0.5021721 0.5027946 0.5075163 0.5076565 0.5418815 0.5446952 0.5503766 0.5532416 0.7377456 0.7499913 0.7967658 0.8102456 0.8191860 0.8503009 1.0505685 1.0524281 1.1552904 1.1620171 1.1700841 1.1838562 1.3340020 1.3343407 1.3583587 1.3739298 1.3902512 1.4050329 1.4376042 1.4594158 1.4930224 1.5191029 1.5546660 1.5788934 1.6287203 1.6349004 1.6734010 1.6748556 1.7165161 1.7568255 1.7584156 1.7866057 1.8121170 1.8125449 1.8442557 1.8510275 1.8626945 1.9256692 1.9530392 1.9820833 1.9861313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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= 0.00000 0.42680 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119821 -6.5116752 -6.5116713 -6.5045755 -6.5045736 -6.5045392 -6.5045017 -5.7619215 -5.7619201 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161798 -1.5160084 -1.5101622 -1.5101504 -1.5085025 -1.5081822 -1.5050801 -1.5048568 -1.5034618 -1.5034108 -1.5023550 -1.5023194 -1.5016460 -1.5016280 -1.5014628 -1.5012461 -1.4992243 -1.4988477 -1.4971607 -1.4967235 -0.2792902 -0.2450851 -0.0524256 -0.0475606 0.1967928 0.2283481 0.3306687 0.3900602 0.4464493 0.4837023 0.5021439 0.5027689 0.5075490 0.5076846 0.5418233 0.5446919 0.5503828 0.5532910 0.7374971 0.7497843 0.7970780 0.8099589 0.8196394 0.8506342 1.0505386 1.0524303 1.1551723 1.1620601 1.1701379 1.1840402 1.3338980 1.3342174 1.3583515 1.3737752 1.3897101 1.4047953 1.4378843 1.4590621 1.4933614 1.5199458 1.5541692 1.5783669 1.6293489 1.6345785 1.6738298 1.6742521 1.7157612 1.7569393 1.7577823 1.7866510 1.8122911 1.8126925 1.8449182 1.8505145 1.8632390 1.9262645 1.9533205 1.9826767 1.9859566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42568 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141033 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119821 -6.5116752 -6.5116713 -6.5045755 -6.5045736 -6.5045394 -6.5045015 -5.7619215 -5.7619200 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161811 -1.5160069 -1.5101627 -1.5101500 -1.5085050 -1.5081795 -1.5050821 -1.5048554 -1.5034615 -1.5034105 -1.5023564 -1.5023190 -1.5016442 -1.5016303 -1.5014648 -1.5012442 -1.4992272 -1.4988449 -1.4971633 -1.4967215 -0.2795192 -0.2447899 -0.0524859 -0.0475570 0.1966153 0.2286542 0.3301988 0.3904670 0.4461111 0.4839256 0.5021156 0.5027431 0.5075819 0.5077128 0.5417644 0.5446884 0.5503893 0.5533407 0.7372491 0.7495763 0.7973951 0.8096726 0.8200935 0.8509677 1.0505085 1.0524325 1.1550534 1.1621037 1.1701944 1.1842242 1.3337923 1.3340885 1.3583469 1.3735821 1.3892139 1.4045578 1.4381649 1.4587078 1.4936961 1.5207900 1.5536740 1.5778420 1.6299776 1.6342396 1.6736377 1.6742746 1.7150088 1.7570518 1.7571497 1.7866809 1.8120469 1.8132705 1.8455582 1.8500254 1.8637882 1.9268597 1.9536028 1.9832716 1.9857964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.42455 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140910 -6.5140442 -6.5140408 -6.5119843 -6.5119822 -6.5116752 -6.5116713 -6.5045755 -6.5045735 -6.5045396 -6.5045013 -5.7619215 -5.7619200 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161825 -1.5160053 -1.5101631 -1.5101496 -1.5085075 -1.5081768 -1.5050841 -1.5048540 -1.5034612 -1.5034102 -1.5023579 -1.5023185 -1.5016424 -1.5016327 -1.5014669 -1.5012423 -1.4992300 -1.4988421 -1.4971660 -1.4967195 -0.2797475 -0.2444943 -0.0525465 -0.0475542 0.1964389 0.2289612 0.3297292 0.3908726 0.4457723 0.4841478 0.5020873 0.5027171 0.5076150 0.5077411 0.5417047 0.5446847 0.5503961 0.5533905 0.7370016 0.7493674 0.7977171 0.8093869 0.8205482 0.8513014 1.0504780 1.0524345 1.1549336 1.1621476 1.1702537 1.1844084 1.3336852 1.3339537 1.3583448 1.3733489 1.3887647 1.4043204 1.4384459 1.4583529 1.4940268 1.5216352 1.5531806 1.5773187 1.6306064 1.6338844 1.6730128 1.6747346 1.7142590 1.7565179 1.7571624 1.7866957 1.8118128 1.8138512 1.8461528 1.8495832 1.8643420 1.9274547 1.9538855 1.9838678 1.9856514 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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= 0.00000 0.42342 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119822 -6.5116752 -6.5116713 -6.5045755 -6.5045735 -6.5045399 -6.5045011 -5.7619215 -5.7619200 -3.3037053 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161839 -1.5160038 -1.5101635 -1.5101493 -1.5085101 -1.5081740 -1.5050862 -1.5048526 -1.5034609 -1.5034099 -1.5023594 -1.5023180 -1.5016405 -1.5016351 -1.5014689 -1.5012404 -1.4992329 -1.4988393 -1.4971686 -1.4967175 -0.2799753 -0.2441982 -0.0526073 -0.0475520 0.1962634 0.2292691 0.3292601 0.3912768 0.4454329 0.4843688 0.5020590 0.5026910 0.5076482 0.5077693 0.5416442 0.5446809 0.5504032 0.5534406 0.7367547 0.7491578 0.7980437 0.8091016 0.8210034 0.8516353 1.0504473 1.0524363 1.1548129 1.1621919 1.1703157 1.1845925 1.3335765 1.3338126 1.3583453 1.3730745 1.3883638 1.4040831 1.4387275 1.4579974 1.4943536 1.5224810 1.5526889 1.5767970 1.6312352 1.6335140 1.6723775 1.6752087 1.7135116 1.7558867 1.7572705 1.7866956 1.8115891 1.8144347 1.8466462 1.8492438 1.8649000 1.9280496 1.9541681 1.9844654 1.9855221 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.42230 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141034 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119822 -6.5116753 -6.5116713 -6.5045756 -6.5045735 -6.5045401 -6.5045009 -5.7619215 -5.7619200 -3.3037054 -3.3037008 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161852 -1.5160022 -1.5101640 -1.5101489 -1.5085126 -1.5081713 -1.5050882 -1.5048512 -1.5034606 -1.5034096 -1.5023609 -1.5023176 -1.5016387 -1.5016374 -1.5014709 -1.5012385 -1.4992357 -1.4988365 -1.4971713 -1.4967155 -0.2802026 -0.2439016 -0.0526682 -0.0475505 0.1960889 0.2295780 0.3287913 0.3916797 0.4450929 0.4845887 0.5020306 0.5026649 0.5076816 0.5077977 0.5415831 0.5446769 0.5504106 0.5534909 0.7365084 0.7489476 0.7983748 0.8088169 0.8214591 0.8519694 1.0504163 1.0524380 1.1546916 1.1622367 1.1703804 1.1847767 1.3334664 1.3336650 1.3583483 1.3727588 1.3880119 1.4038459 1.4390096 1.4576413 1.4946768 1.5233274 1.5521989 1.5762768 1.6318641 1.6331291 1.6717323 1.6756963 1.7127669 1.7552564 1.7573755 1.7866809 1.8113761 1.8150209 1.8469171 1.8491283 1.8654621 1.9286443 1.9544499 1.9850642 1.9854089 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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= 0.00000 0.42117 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119822 -6.5116753 -6.5116713 -6.5045756 -6.5045735 -6.5045403 -6.5045007 -5.7619215 -5.7619200 -3.3037054 -3.3037007 -3.2772282 -3.2772265 -3.2565234 -3.2565184 -1.5161866 -1.5160007 -1.5101644 -1.5101485 -1.5085151 -1.5081686 -1.5050903 -1.5048499 -1.5034603 -1.5034093 -1.5023623 -1.5023171 -1.5016398 -1.5016369 -1.5014730 -1.5012366 -1.4992385 -1.4988337 -1.4971739 -1.4967135 -0.2804293 -0.2436046 -0.0527293 -0.0475497 0.1959154 0.2298877 0.3283229 0.3920813 0.4447523 0.4848074 0.5020023 0.5026386 0.5077152 0.5078261 0.5415211 0.5446727 0.5504183 0.5535413 0.7362626 0.7487370 0.7987103 0.8085326 0.8219153 0.8523038 1.0503851 1.0524396 1.1545694 1.1622819 1.1704477 1.1849610 1.3333548 1.3335103 1.3583538 1.3724023 1.3877086 1.4036087 1.4392922 1.4572846 1.4949965 1.5241740 1.5517107 1.5757582 1.6324930 1.6327306 1.6710773 1.6761963 1.7120247 1.7546267 1.7574769 1.7866518 1.8111742 1.8156099 1.8468574 1.8493449 1.8660281 1.9292388 1.9547303 1.9853124 1.9856642 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.42005 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119822 -6.5116753 -6.5116713 -6.5045756 -6.5045735 -6.5045406 -6.5045005 -5.7619215 -5.7619200 -3.3037054 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565184 -1.5161880 -1.5159992 -1.5101648 -1.5101481 -1.5085176 -1.5081658 -1.5050923 -1.5048485 -1.5034600 -1.5034090 -1.5023638 -1.5023167 -1.5016421 -1.5016351 -1.5014750 -1.5012347 -1.4992414 -1.4988309 -1.4971765 -1.4967115 -0.2806554 -0.2433072 -0.0527906 -0.0475496 0.1957429 0.2301984 0.3278550 0.3924816 0.4444111 0.4850248 0.5019739 0.5026122 0.5077489 0.5078546 0.5414585 0.5446683 0.5504263 0.5535920 0.7360174 0.7485261 0.7990501 0.8082488 0.8223720 0.8526383 1.0503535 1.0524410 1.1544466 1.1623275 1.1705177 1.1851452 1.3332419 1.3333483 1.3583618 1.3720066 1.3874528 1.4033717 1.4395753 1.4569272 1.4953129 1.5250206 1.5512242 1.5752412 1.6323192 1.6331218 1.6704129 1.6767080 1.7112850 1.7539978 1.7575740 1.7866086 1.8109839 1.8162017 1.8465498 1.8498111 1.8665979 1.9298331 1.9550088 1.9852332 1.9862654 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.41892 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141035 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119823 -6.5116753 -6.5116713 -6.5045757 -6.5045735 -6.5045408 -6.5045003 -5.7619215 -5.7619200 -3.3037054 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565184 -1.5161893 -1.5159976 -1.5101652 -1.5101478 -1.5085201 -1.5081631 -1.5050943 -1.5048471 -1.5034597 -1.5034086 -1.5023653 -1.5023162 -1.5016444 -1.5016332 -1.5014771 -1.5012329 -1.4992442 -1.4988281 -1.4971792 -1.4967095 -0.2808810 -0.2430093 -0.0528521 -0.0475502 0.1955714 0.2305099 0.3273875 0.3928805 0.4440693 0.4852411 0.5019456 0.5025858 0.5077827 0.5078831 0.5413950 0.5446638 0.5504346 0.5536428 0.7357728 0.7483151 0.7993940 0.8079655 0.8228291 0.8529731 1.0503216 1.0524423 1.1543230 1.1623735 1.1705903 1.1853294 1.3331275 1.3331785 1.3583722 1.3715740 1.3872428 1.4031347 1.4398589 1.4565693 1.4956262 1.5258671 1.5507395 1.5747258 1.6318956 1.6337506 1.6697392 1.6772306 1.7105479 1.7533696 1.7576663 1.7865515 1.8108054 1.8167964 1.8461257 1.8503952 1.8671712 1.9304273 1.9552847 1.9851718 1.9868676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41779 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119823 -6.5116753 -6.5116713 -6.5045757 -6.5045734 -6.5045410 -6.5045001 -5.7619216 -5.7619200 -3.3037054 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565184 -1.5161907 -1.5159961 -1.5101657 -1.5101474 -1.5085226 -1.5081604 -1.5050964 -1.5048457 -1.5034594 -1.5034083 -1.5023668 -1.5023157 -1.5016468 -1.5016314 -1.5014791 -1.5012310 -1.4992470 -1.4988253 -1.4971818 -1.4967075 -0.2811061 -0.2427110 -0.0529138 -0.0475515 0.1954008 0.2308224 0.3269204 0.3932781 0.4437269 0.4854563 0.5019172 0.5025592 0.5078167 0.5079116 0.5413308 0.5446592 0.5504431 0.5536938 0.7355288 0.7481041 0.7997420 0.8076828 0.8232865 0.8533081 1.0502895 1.0524435 1.1541989 1.1624199 1.1706655 1.1855136 1.3330006 1.3330118 1.3583851 1.3711072 1.3870762 1.4028978 1.4401430 1.4562108 1.4959366 1.5267132 1.5502565 1.5742119 1.6314607 1.6343794 1.6690567 1.6777634 1.7098135 1.7527422 1.7577531 1.7864811 1.8106392 1.8173939 1.8456507 1.8510319 1.8677479 1.9310212 1.9555574 1.9851288 1.9874709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41667 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119823 -6.5116753 -6.5116713 -6.5045757 -6.5045734 -6.5045413 -6.5044999 -5.7619216 -5.7619200 -3.3037054 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565184 -1.5161920 -1.5159945 -1.5101661 -1.5101470 -1.5085251 -1.5081576 -1.5050984 -1.5048444 -1.5034591 -1.5034080 -1.5023683 -1.5023153 -1.5016491 -1.5016296 -1.5014811 -1.5012291 -1.4992498 -1.4988225 -1.4971844 -1.4967055 -0.2813306 -0.2424122 -0.0529756 -0.0475535 0.1952313 0.2311358 0.3264538 0.3936743 0.4433840 0.4856702 0.5018889 0.5025326 0.5078508 0.5079402 0.5412658 0.5446544 0.5504519 0.5537449 0.7352855 0.7478933 0.8000940 0.8074005 0.8237443 0.8536432 1.0502570 1.0524445 1.1540741 1.1624667 1.1707433 1.1856977 1.3328140 1.3328947 1.3584003 1.3706096 1.3869500 1.4026609 1.4404277 1.4558516 1.4962441 1.5275589 1.5497753 1.5736996 1.6310149 1.6350080 1.6683655 1.6783057 1.7090816 1.7521156 1.7578339 1.7863975 1.8104855 1.8179942 1.8451512 1.8516946 1.8683276 1.9316150 1.9558263 1.9851047 1.9880752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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= 0.00000 0.41554 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141036 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119823 -6.5116753 -6.5116713 -6.5045757 -6.5045734 -6.5045415 -6.5044997 -5.7619216 -5.7619200 -3.3037055 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5161934 -1.5159930 -1.5101665 -1.5101466 -1.5085276 -1.5081549 -1.5051005 -1.5048430 -1.5034587 -1.5034076 -1.5023698 -1.5023148 -1.5016514 -1.5016277 -1.5014832 -1.5012272 -1.4992526 -1.4988197 -1.4971871 -1.4967035 -0.2815545 -0.2421130 -0.0530376 -0.0475563 0.1950627 0.2314500 0.3259877 0.3940691 0.4430404 0.4858829 0.5018605 0.5025059 0.5078850 0.5079689 0.5412000 0.5446495 0.5504610 0.5537963 0.7350429 0.7476827 0.8004497 0.8071187 0.8242025 0.8539786 1.0502243 1.0524454 1.1539488 1.1625140 1.1708236 1.1858818 1.3326183 1.3327764 1.3584179 1.3700848 1.3868611 1.4024241 1.4407128 1.4554919 1.4965490 1.5284038 1.5492960 1.5731889 1.6305590 1.6356366 1.6676660 1.6788568 1.7083522 1.7514896 1.7579082 1.7863011 1.8103449 1.8185972 1.8446388 1.8523718 1.8689103 1.9322086 1.9560910 1.9851000 1.9886804 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 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)) : 0.010 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.41441 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140909 -6.5140442 -6.5140408 -6.5119843 -6.5119823 -6.5116753 -6.5116713 -6.5045758 -6.5045734 -6.5045417 -6.5044995 -5.7619216 -5.7619199 -3.3037055 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5161947 -1.5159914 -1.5101669 -1.5101463 -1.5085301 -1.5081521 -1.5051025 -1.5048417 -1.5034584 -1.5034073 -1.5023712 -1.5023144 -1.5016537 -1.5016259 -1.5014852 -1.5012253 -1.4992554 -1.4988169 -1.4971897 -1.4967016 -0.2817779 -0.2418133 -0.0530998 -0.0475598 0.1948951 0.2317652 0.3255221 0.3944626 0.4426963 0.4860944 0.5018322 0.5024791 0.5079194 0.5079975 0.5411335 0.5446444 0.5504704 0.5538477 0.7348009 0.7474726 0.8008092 0.8068374 0.8246609 0.8543142 1.0501913 1.0524462 1.1538229 1.1625616 1.1709064 1.1860657 1.3324131 1.3326568 1.3584379 1.3695365 1.3868063 1.4021874 1.4409984 1.4551315 1.4968512 1.5292479 1.5488184 1.5726797 1.6300936 1.6362650 1.6669583 1.6794160 1.7076255 1.7508645 1.7579755 1.7861924 1.8102175 1.8192030 1.8441193 1.8530578 1.8694957 1.9328019 1.9563507 1.9851152 1.9892865 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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= 0.00000 0.41329 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116713 -6.5045758 -6.5045734 -6.5045420 -6.5044993 -5.7619216 -5.7619199 -3.3037055 -3.3037007 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5161960 -1.5159899 -1.5101673 -1.5101459 -1.5085326 -1.5081494 -1.5051046 -1.5048403 -1.5034581 -1.5034070 -1.5023727 -1.5023139 -1.5016560 -1.5016241 -1.5014872 -1.5012234 -1.4992582 -1.4988141 -1.4971923 -1.4966996 -0.2820007 -0.2415132 -0.0531621 -0.0475640 0.1947285 0.2320813 0.3250569 0.3948547 0.4423517 0.4863046 0.5018039 0.5024522 0.5079539 0.5080263 0.5410662 0.5446393 0.5504800 0.5538993 0.7345595 0.7472629 0.8011723 0.8065567 0.8251196 0.8546499 1.0501580 1.0524468 1.1536964 1.1626097 1.1709917 1.1862496 1.3321979 1.3325359 1.3584601 1.3689685 1.3867825 1.4019507 1.4412846 1.4547706 1.4971511 1.5300911 1.5483426 1.5721722 1.6296192 1.6368932 1.6662428 1.6799828 1.7069013 1.7502400 1.7580352 1.7860716 1.8101037 1.8198115 1.8435956 1.8537496 1.8700836 1.9333950 1.9566051 1.9851508 1.9898934 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.41216 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116714 -6.5045758 -6.5045734 -6.5045422 -6.5044991 -5.7619216 -5.7619199 -3.3037055 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5161974 -1.5159883 -1.5101678 -1.5101455 -1.5085350 -1.5081466 -1.5051067 -1.5048390 -1.5034577 -1.5034066 -1.5023742 -1.5023135 -1.5016583 -1.5016222 -1.5014892 -1.5012215 -1.4992610 -1.4988113 -1.4971950 -1.4966977 -0.2822230 -0.2412126 -0.0532246 -0.0475689 0.1945629 0.2323983 0.3245923 0.3952454 0.4420064 0.4865137 0.5017756 0.5024253 0.5079886 0.5080550 0.5409980 0.5446339 0.5504899 0.5539511 0.7343189 0.7470540 0.8015390 0.8062764 0.8255786 0.8549859 1.0501244 1.0524473 1.1535695 1.1626582 1.1710795 1.1864333 1.3319721 1.3324139 1.3584847 1.3683844 1.3867865 1.4017140 1.4415713 1.4544090 1.4974486 1.5309331 1.5478686 1.5716661 1.6291362 1.6375213 1.6655196 1.6805566 1.7061797 1.7496164 1.7580868 1.7859392 1.8100039 1.8204227 1.8430696 1.8544455 1.8706738 1.9339880 1.9568535 1.9852073 1.9905010 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.41104 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116714 -6.5045758 -6.5045733 -6.5045424 -6.5044989 -5.7619216 -5.7619199 -3.3037055 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5161987 -1.5159868 -1.5101682 -1.5101451 -1.5085375 -1.5081439 -1.5051087 -1.5048376 -1.5034574 -1.5034063 -1.5023757 -1.5023130 -1.5016606 -1.5016204 -1.5014913 -1.5012196 -1.4992637 -1.4988085 -1.4971976 -1.4966957 -0.2824447 -0.2409117 -0.0532872 -0.0475746 0.1943982 0.2327161 0.3241282 0.3956347 0.4416607 0.4867215 0.5017473 0.5023983 0.5080233 0.5080838 0.5409291 0.5446285 0.5505001 0.5540029 0.7340790 0.7468458 0.8019091 0.8059966 0.8260377 0.8553220 1.0500905 1.0524476 1.1534422 1.1627071 1.1711698 1.1866170 1.3317352 1.3322906 1.3585114 1.3677875 1.3868154 1.4014774 1.4418585 1.4540468 1.4977438 1.5317738 1.5473964 1.5711617 1.6286453 1.6381491 1.6647890 1.6811367 1.7054606 1.7489935 1.7581299 1.7857956 1.8099182 1.8210364 1.8425424 1.8551443 1.8712661 1.9345807 1.9570955 1.9852851 1.9911094 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40991 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141038 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116714 -6.5045759 -6.5045733 -6.5045427 -6.5044987 -5.7619216 -5.7619199 -3.3037055 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5162000 -1.5159852 -1.5101686 -1.5101447 -1.5085400 -1.5081411 -1.5051108 -1.5048363 -1.5034570 -1.5034059 -1.5023772 -1.5023126 -1.5016629 -1.5016186 -1.5014933 -1.5012177 -1.4992665 -1.4988057 -1.4972002 -1.4966937 -0.2826659 -0.2406102 -0.0533500 -0.0475810 0.1942345 0.2330349 0.3236646 0.3960226 0.4413143 0.4869281 0.5017190 0.5023713 0.5080581 0.5081126 0.5408594 0.5446230 0.5505105 0.5540549 0.7338397 0.7466384 0.8022825 0.8057174 0.8264970 0.8556583 1.0500563 1.0524478 1.1533144 1.1627564 1.1712624 1.1868004 1.3314867 1.3321663 1.3585405 1.3671811 1.3868667 1.4012409 1.4421462 1.4536841 1.4980370 1.5326131 1.5469261 1.5706588 1.6281469 1.6387767 1.6640513 1.6817228 1.7047440 1.7483713 1.7581641 1.7856411 1.8098471 1.8216526 1.8420146 1.8558453 1.8718602 1.9351731 1.9573308 1.9853846 1.9917184 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40878 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116714 -6.5045759 -6.5045733 -6.5045429 -6.5044985 -5.7619216 -5.7619199 -3.3037056 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5162014 -1.5159837 -1.5101690 -1.5101443 -1.5085424 -1.5081384 -1.5051129 -1.5048350 -1.5034566 -1.5034056 -1.5023787 -1.5023121 -1.5016652 -1.5016167 -1.5014953 -1.5012158 -1.4992693 -1.4988029 -1.4972028 -1.4966918 -0.2828865 -0.2403084 -0.0534130 -0.0475881 0.1940718 0.2333545 0.3232016 0.3964090 0.4409674 0.4871334 0.5016907 0.5023442 0.5080931 0.5081414 0.5407888 0.5446173 0.5505211 0.5541070 0.7336013 0.7464321 0.8026592 0.8054387 0.8269565 0.8559948 1.0500218 1.0524479 1.1531862 1.1628060 1.1713575 1.1869837 1.3312261 1.3320408 1.3585717 1.3665682 1.3869378 1.4010044 1.4424345 1.4533207 1.4983281 1.5334509 1.5464576 1.5701574 1.6276413 1.6394040 1.6633067 1.6823142 1.7040300 1.7477500 1.7581888 1.7854763 1.8097908 1.8222713 1.8414868 1.8565482 1.8724560 1.9357654 1.9575588 1.9855061 1.9923281 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40766 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119824 -6.5116753 -6.5116714 -6.5045759 -6.5045733 -6.5045431 -6.5044983 -5.7619216 -5.7619199 -3.3037056 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5162027 -1.5159821 -1.5101694 -1.5101440 -1.5085449 -1.5081356 -1.5051149 -1.5048336 -1.5034563 -1.5034052 -1.5023802 -1.5023117 -1.5016675 -1.5016149 -1.5014973 -1.5012139 -1.4992720 -1.4988001 -1.4972055 -1.4966898 -0.2831065 -0.2400061 -0.0534761 -0.0475960 0.1939101 0.2336751 0.3227391 0.3967940 0.4406200 0.4873375 0.5016624 0.5023170 0.5081282 0.5081703 0.5407174 0.5446115 0.5505320 0.5541591 0.7333635 0.7462269 0.8030391 0.8051605 0.8274161 0.8563315 1.0499870 1.0524479 1.1530576 1.1628561 1.1714550 1.1871668 1.3309528 1.3319142 1.3586050 1.3659514 1.3870267 1.4007679 1.4427232 1.4529567 1.4986172 1.5342870 1.5459909 1.5696576 1.6271291 1.6400310 1.6625554 1.6829105 1.7033185 1.7471294 1.7582038 1.7853014 1.8097494 1.8228924 1.8409593 1.8572524 1.8730533 1.9363574 1.9577793 1.9856498 1.9929384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(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 1205.830 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40653 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141039 -6.5140908 -6.5140442 -6.5140408 -6.5119843 -6.5119825 -6.5116753 -6.5116714 -6.5045760 -6.5045733 -6.5045434 -6.5044981 -5.7619217 -5.7619199 -3.3037056 -3.3037006 -3.2772282 -3.2772265 -3.2565235 -3.2565185 -1.5162040 -1.5159805 -1.5101698 -1.5101436 -1.5085474 -1.5081328 -1.5051170 -1.5048323 -1.5034559 -1.5034048 -1.5023818 -1.5023112 -1.5016697 -1.5016131 -1.5014993 -1.5012121 -1.4992748 -1.4987973 -1.4972081 -1.4966879 -0.2833260 -0.2397034 -0.0535393 -0.0476046 0.1937493 0.2339965 0.3222772 0.3971776 0.4402720 0.4875404 0.5016342 0.5022899 0.5081633 0.5081992 0.5406453 0.5446056 0.5505431 0.5542114 0.7331265 0.7460229 0.8034221 0.8048828 0.8278758 0.8566684 1.0499519 1.0524477 1.1529287 1.1629066 1.1715549 1.1873497 1.3306662 1.3317865 1.3586406 1.3653333 1.3871314 1.4005314 1.4430125 1.4525921 1.4989045 1.5351213 1.5455261 1.5691594 1.6266105 1.6406577 1.6617976 1.6835113 1.7026095 1.7465095 1.7582086 1.7851170 1.8097234 1.8235158 1.8404324 1.8579579 1.8736519 1.9369491 1.9579921 1.9858161 1.9935492 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) : 0.1 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 15 696 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 99 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40541 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140901 -6.5140442 -6.5140391 -6.5119843 -6.5119821 -6.5116738 -6.5116714 -6.5045732 -6.5045732 -6.5045436 -6.5044979 -5.7619216 -5.7619199 -3.3037049 -3.3037006 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162053 -1.5159789 -1.5101667 -1.5101432 -1.5085395 -1.5081301 -1.5051191 -1.5048089 -1.5034489 -1.5034045 -1.5023771 -1.5023108 -1.5016719 -1.5016112 -1.5014080 -1.5012102 -1.4992648 -1.4987945 -1.4972008 -1.4966860 -0.2835446 -0.2394002 -0.0536026 -0.0476140 0.1935895 0.2343190 0.3218159 0.3975620 0.4399236 0.4877425 0.5016251 0.5022626 0.5081986 0.5082296 0.5405740 0.5445997 0.5505544 0.5542678 0.7328902 0.7458202 0.8038120 0.8046056 0.8283356 0.8570068 1.0499211 1.0524475 1.1527995 1.1629578 1.1716571 1.1875326 1.3303723 1.3316578 1.3586782 1.3647184 1.3872507 1.4002960 1.4433023 1.4522334 1.4991899 1.5359537 1.5451016 1.5686729 1.6260860 1.6412840 1.6610345 1.6841161 1.7019031 1.7459085 1.7582482 1.7849234 1.8097164 1.8241415 1.8399064 1.8586644 1.8742515 1.9375432 1.9581968 1.9860051 1.9941833 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 99 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40428 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140901 -6.5140442 -6.5140391 -6.5119842 -6.5119821 -6.5116738 -6.5116714 -6.5045732 -6.5045732 -6.5045438 -6.5044977 -5.7619216 -5.7619199 -3.3037049 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162066 -1.5159773 -1.5101671 -1.5101428 -1.5085419 -1.5081273 -1.5051211 -1.5048076 -1.5034485 -1.5034041 -1.5023787 -1.5023103 -1.5016741 -1.5016094 -1.5014103 -1.5012083 -1.4992675 -1.4987917 -1.4972034 -1.4966840 -0.2837630 -0.2390966 -0.0536661 -0.0476242 0.1934306 0.2346423 0.3213552 0.3979427 0.4395745 0.4879428 0.5015968 0.5022353 0.5082339 0.5082585 0.5405001 0.5445936 0.5505660 0.5543202 0.7326547 0.7456189 0.8042010 0.8043289 0.8287954 0.8573440 1.0498853 1.0524470 1.1526699 1.1630090 1.1717617 1.1877150 1.3300576 1.3315282 1.3587179 1.3641042 1.3873822 1.4000596 1.4435926 1.4518676 1.4994736 1.5367842 1.5446403 1.5681776 1.6255558 1.6419100 1.6602645 1.6847245 1.7011989 1.7452902 1.7582313 1.7847211 1.8097217 1.8247693 1.8393812 1.8593718 1.8748519 1.9381345 1.9583935 1.9862169 1.9947950 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 99 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.40315 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141040 -6.5140901 -6.5140442 -6.5140391 -6.5119842 -6.5119821 -6.5116738 -6.5116714 -6.5045733 -6.5045732 -6.5045440 -6.5044975 -5.7619217 -5.7619199 -3.3037049 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162079 -1.5159757 -1.5101676 -1.5101424 -1.5085444 -1.5081245 -1.5051232 -1.5048063 -1.5034481 -1.5034037 -1.5023802 -1.5023099 -1.5016764 -1.5016075 -1.5014125 -1.5012064 -1.4992702 -1.4987888 -1.4972061 -1.4966821 -0.2839808 -0.2387926 -0.0537298 -0.0476351 0.1932728 0.2349664 0.3208950 0.3983220 0.4392250 0.4881419 0.5015686 0.5022080 0.5082694 0.5082875 0.5404255 0.5445874 0.5505778 0.5543726 0.7324200 0.7454192 0.8040528 0.8045928 0.8292553 0.8576814 1.0498493 1.0524465 1.1525401 1.1630607 1.1718685 1.1878971 1.3297280 1.3313975 1.3587597 1.3634949 1.3875249 1.3998233 1.4438835 1.4515013 1.4997557 1.5376125 1.5441809 1.5676839 1.6250203 1.6425355 1.6594886 1.6853360 1.7004973 1.7446727 1.7582033 1.7845104 1.8097428 1.8253992 1.8388572 1.8600799 1.8754530 1.9387255 1.9585819 1.9864515 1.9954070 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 99 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40203 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140901 -6.5140442 -6.5140392 -6.5119842 -6.5119821 -6.5116738 -6.5116714 -6.5045733 -6.5045732 -6.5045443 -6.5044973 -5.7619217 -5.7619198 -3.3037049 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162092 -1.5159742 -1.5101680 -1.5101420 -1.5085469 -1.5081218 -1.5051253 -1.5048050 -1.5034477 -1.5034033 -1.5023818 -1.5023094 -1.5016786 -1.5016057 -1.5014147 -1.5012045 -1.4992729 -1.4987860 -1.4972087 -1.4966802 -0.2841981 -0.2384881 -0.0537936 -0.0476468 0.1931158 0.2352913 0.3204356 0.3986997 0.4388749 0.4883396 0.5015403 0.5021806 0.5083049 0.5083165 0.5403499 0.5445811 0.5505898 0.5544252 0.7321860 0.7452210 0.8037771 0.8049875 0.8297152 0.8580189 1.0498130 1.0524459 1.1524100 1.1631127 1.1719778 1.1880790 1.3293831 1.3312659 1.3588034 1.3628922 1.3876778 1.3995869 1.4441748 1.4511343 1.5000362 1.5384386 1.5437234 1.5671917 1.6244799 1.6431606 1.6587072 1.6859503 1.6997980 1.7440559 1.7581639 1.7842920 1.8097798 1.8260311 1.8383343 1.8607888 1.8760546 1.9393162 1.9587620 1.9867090 1.9960195 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.40090 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140901 -6.5140442 -6.5140392 -6.5119842 -6.5119821 -6.5116738 -6.5116714 -6.5045733 -6.5045732 -6.5045445 -6.5044971 -5.7619217 -5.7619198 -3.3037050 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162105 -1.5159726 -1.5101684 -1.5101416 -1.5085494 -1.5081190 -1.5051273 -1.5048037 -1.5034473 -1.5034029 -1.5023833 -1.5023090 -1.5016809 -1.5016039 -1.5014170 -1.5012026 -1.4992756 -1.4987832 -1.4972113 -1.4966783 -0.2844148 -0.2381832 -0.0538575 -0.0476592 0.1929599 0.2356172 0.3199767 0.3990760 0.4385243 0.4885361 0.5015122 0.5021532 0.5083406 0.5083455 0.5402736 0.5445748 0.5506021 0.5544777 0.7319528 0.7450245 0.8035020 0.8053848 0.8301750 0.8583566 1.0497764 1.0524451 1.1522797 1.1631651 1.1720893 1.1882605 1.3290223 1.3311334 1.3588492 1.3622977 1.3878397 1.3993506 1.4444667 1.4507668 1.5003151 1.5392623 1.5432678 1.5667010 1.6239347 1.6437852 1.6579203 1.6865670 1.6991011 1.7434400 1.7581129 1.7840661 1.8098327 1.8266650 1.8378127 1.8614983 1.8766565 1.9399067 1.9589340 1.9869892 1.9966322 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 99 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39977 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141041 -6.5140901 -6.5140442 -6.5140392 -6.5119842 -6.5119822 -6.5116738 -6.5116714 -6.5045733 -6.5045732 -6.5045447 -6.5044969 -5.7619217 -5.7619198 -3.3037050 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162118 -1.5159711 -1.5101689 -1.5101413 -1.5085518 -1.5081162 -1.5051294 -1.5048024 -1.5034469 -1.5034025 -1.5023849 -1.5023086 -1.5016831 -1.5016020 -1.5014192 -1.5012008 -1.4992782 -1.4987804 -1.4972140 -1.4966764 -0.2846309 -0.2378779 -0.0539215 -0.0476724 0.1928049 0.2359440 0.3195185 0.3994508 0.4381732 0.4887312 0.5014840 0.5021258 0.5083745 0.5083763 0.5401964 0.5445683 0.5506145 0.5545304 0.7317204 0.7448299 0.8032275 0.8057849 0.8306348 0.8586945 1.0497395 1.0524442 1.1521492 1.1632179 1.1722031 1.1884416 1.3286451 1.3310000 1.3588970 1.3617128 1.3880097 1.3991142 1.4447592 1.4503987 1.5005925 1.5400837 1.5428141 1.5662118 1.6233850 1.6444093 1.6571281 1.6871858 1.6984067 1.7428248 1.7580502 1.7838332 1.8099017 1.8273007 1.8372925 1.8622084 1.8772585 1.9404969 1.9590979 1.9872920 1.9972453 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 99 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39865 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140900 -6.5140442 -6.5140392 -6.5119842 -6.5119822 -6.5116738 -6.5116714 -6.5045734 -6.5045731 -6.5045450 -6.5044967 -5.7619217 -5.7619198 -3.3037050 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162131 -1.5159695 -1.5101693 -1.5101409 -1.5085543 -1.5081135 -1.5051315 -1.5048011 -1.5034464 -1.5034021 -1.5023865 -1.5023081 -1.5016853 -1.5016002 -1.5014214 -1.5011989 -1.4992809 -1.4987776 -1.4972166 -1.4966745 -0.2848465 -0.2375722 -0.0539857 -0.0476864 0.1926508 0.2362716 0.3190609 0.3998241 0.4378216 0.4889251 0.5014559 0.5020983 0.5084035 0.5084121 0.5401183 0.5445618 0.5506272 0.5545830 0.7314889 0.7446370 0.8029534 0.8061876 0.8310945 0.8590325 1.0497023 1.0524432 1.1520185 1.1632711 1.1723191 1.1886225 1.3282511 1.3308658 1.3589466 1.3611387 1.3881871 1.3988779 1.4450521 1.4500301 1.5008685 1.5409025 1.5423623 1.5657242 1.6228311 1.6450328 1.6563310 1.6878062 1.6977145 1.7422104 1.7579756 1.7835937 1.8099868 1.8279382 1.8367738 1.8629190 1.8778603 1.9410868 1.9592539 1.9876173 1.9978585 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 99 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39752 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140900 -6.5140442 -6.5140392 -6.5119842 -6.5119822 -6.5116738 -6.5116714 -6.5045734 -6.5045731 -6.5045452 -6.5044965 -5.7619217 -5.7619198 -3.3037050 -3.3037005 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162144 -1.5159679 -1.5101697 -1.5101405 -1.5085567 -1.5081107 -1.5051336 -1.5047998 -1.5034460 -1.5034017 -1.5023880 -1.5023077 -1.5016876 -1.5015984 -1.5014237 -1.5011970 -1.4992835 -1.4987748 -1.4972192 -1.4966726 -0.2850615 -0.2372660 -0.0540500 -0.0477012 0.1924977 0.2366001 0.3186041 0.4001959 0.4374695 0.4891177 0.5014278 0.5020708 0.5084326 0.5084479 0.5400394 0.5445552 0.5506400 0.5546357 0.7312581 0.7444462 0.8026799 0.8065928 0.8315541 0.8593707 1.0496647 1.0524420 1.1518876 1.1633247 1.1724375 1.1888029 1.3278400 1.3307307 1.3589982 1.3605765 1.3883712 1.3986416 1.4453456 1.4496609 1.5011431 1.5417187 1.5419124 1.5652380 1.6222733 1.6456558 1.6555289 1.6884279 1.6970247 1.7415969 1.7578890 1.7833481 1.8100879 1.8285774 1.8362565 1.8636301 1.8784619 1.9416764 1.9594021 1.9879648 1.9984720 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 99 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39640 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141042 -6.5140900 -6.5140442 -6.5140392 -6.5119842 -6.5119822 -6.5116738 -6.5116714 -6.5045734 -6.5045731 -6.5045454 -6.5044963 -5.7619217 -5.7619198 -3.3037050 -3.3037004 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162157 -1.5159664 -1.5101701 -1.5101401 -1.5085592 -1.5081079 -1.5051357 -1.5047985 -1.5034456 -1.5034013 -1.5023896 -1.5023072 -1.5016898 -1.5015965 -1.5014259 -1.5011951 -1.4992862 -1.4987720 -1.4972219 -1.4966707 -0.2852759 -0.2369594 -0.0541144 -0.0477167 0.1923456 0.2369295 0.3181479 0.4005661 0.4371169 0.4893089 0.5013997 0.5020433 0.5084616 0.5084839 0.5399596 0.5445485 0.5506531 0.5546883 0.7310282 0.7442574 0.8024069 0.8070005 0.8320136 0.8597091 1.0496269 1.0524408 1.1517565 1.1633786 1.1725581 1.1889830 1.3274113 1.3305948 1.3590517 1.3600273 1.3885613 1.3984052 1.4456396 1.4492911 1.5014164 1.5414644 1.5425321 1.5647533 1.6217117 1.6462781 1.6547222 1.6890505 1.6963372 1.7409841 1.7577903 1.7830968 1.8102051 1.8292182 1.8357408 1.8643417 1.8790631 1.9422657 1.9595430 1.9883341 1.9990856 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 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 1198.930 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39527 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140900 -6.5140441 -6.5140392 -6.5119842 -6.5119822 -6.5116738 -6.5116714 -6.5045735 -6.5045731 -6.5045456 -6.5044961 -5.7619217 -5.7619198 -3.3037050 -3.3037004 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162170 -1.5159648 -1.5101706 -1.5101397 -1.5085616 -1.5081051 -1.5051378 -1.5047972 -1.5034451 -1.5034009 -1.5023912 -1.5023068 -1.5016920 -1.5015947 -1.5014281 -1.5011932 -1.4992888 -1.4987692 -1.4972245 -1.4966688 -0.2854898 -0.2366524 -0.0541789 -0.0477330 0.1921944 0.2372597 0.3176924 0.4009349 0.4367639 0.4894988 0.5013717 0.5020158 0.5084907 0.5085199 0.5398789 0.5445417 0.5506664 0.5547410 0.7307990 0.7440707 0.8021345 0.8074107 0.8324730 0.8600476 1.0495887 1.0524394 1.1516254 1.1634329 1.1726809 1.1891626 1.3269648 1.3304582 1.3591071 1.3594918 1.3887569 1.3981689 1.4459341 1.4489208 1.5016884 1.5410184 1.5433428 1.5642702 1.6211465 1.6468999 1.6539110 1.6896738 1.6956520 1.7403721 1.7576794 1.7828402 1.8103383 1.8298605 1.8352267 1.8650538 1.8796636 1.9428547 1.9596768 1.9887250 1.9996993 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 98 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= 0.00000 0.39414 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140900 -6.5140441 -6.5140392 -6.5119842 -6.5119823 -6.5116738 -6.5116714 -6.5045735 -6.5045731 -6.5045459 -6.5044959 -5.7619217 -5.7619198 -3.3037051 -3.3037004 -3.2772282 -3.2772265 -3.2565228 -3.2565185 -1.5162183 -1.5159632 -1.5101710 -1.5101393 -1.5085641 -1.5081024 -1.5051398 -1.5047959 -1.5034447 -1.5034005 -1.5023928 -1.5023064 -1.5016942 -1.5015928 -1.5014303 -1.5011914 -1.4992915 -1.4987663 -1.4972271 -1.4966669 -0.2857031 -0.2363450 -0.0542435 -0.0477501 0.1920441 0.2375908 0.3172376 0.4013022 0.4364103 0.4896874 0.5013437 0.5019882 0.5085197 0.5085560 0.5397974 0.5445349 0.5506798 0.5547937 0.7305707 0.7438862 0.8018626 0.8078232 0.8329322 0.8603862 1.0495503 1.0524379 1.1514941 1.1634876 1.1728059 1.1893418 1.3265003 1.3303208 1.3589710 1.3591643 1.3889575 1.3979326 1.4462292 1.4485499 1.5019592 1.5405742 1.5441505 1.5637885 1.6205781 1.6475209 1.6530955 1.6902974 1.6949691 1.7397609 1.7575564 1.7825789 1.8104875 1.8305043 1.8347143 1.8657662 1.8802634 1.9434435 1.9598038 1.9891370 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39302 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5140900 -6.5140441 -6.5140392 -6.5119842 -6.5119823 -6.5116738 -6.5116714 -6.5045735 -6.5045730 -6.5045461 -6.5044957 -5.7619217 -5.7619198 -3.3037051 -3.3037004 -3.2772282 -3.2772265 -3.2565229 -3.2565185 -1.5162196 -1.5159617 -1.5101714 -1.5101389 -1.5085665 -1.5080996 -1.5051419 -1.5047946 -1.5034442 -1.5034001 -1.5023943 -1.5023059 -1.5016964 -1.5015910 -1.5014326 -1.5011895 -1.4992941 -1.4987635 -1.4972297 -1.4966650 -0.2859159 -0.2360372 -0.0543083 -0.0477680 0.1918948 0.2379228 0.3167835 0.4016679 0.4360563 0.4898746 0.5013157 0.5019607 0.5085488 0.5085921 0.5397150 0.5445280 0.5506935 0.5548464 0.7303433 0.7437039 0.8015912 0.8082381 0.8333912 0.8607250 1.0495115 1.0524363 1.1513627 1.1635426 1.1729332 1.1895205 1.3260175 1.3301827 1.3584653 1.3592232 1.3891626 1.3976962 1.4465248 1.4481784 1.5022287 1.5401320 1.5449553 1.5633082 1.6200064 1.6481412 1.6522758 1.6909209 1.6942884 1.7391505 1.7574211 1.7823132 1.8106525 1.8311495 1.8342036 1.8664791 1.8808622 1.9440319 1.9599246 1.9895697 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) : 0.1 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 15 696 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39189 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5140900 -6.5140441 -6.5140392 -6.5119842 -6.5119823 -6.5116738 -6.5116714 -6.5045735 -6.5045730 -6.5045463 -6.5044955 -5.7619218 -5.7619198 -3.3037051 -3.3037004 -3.2772282 -3.2772265 -3.2565229 -3.2565185 -1.5162209 -1.5159601 -1.5101718 -1.5101385 -1.5085689 -1.5080968 -1.5051440 -1.5047934 -1.5034438 -1.5033997 -1.5023959 -1.5023055 -1.5016986 -1.5015892 -1.5014348 -1.5011876 -1.4992967 -1.4987607 -1.4972323 -1.4966631 -0.2861281 -0.2357289 -0.0543731 -0.0477867 0.1917464 0.2382557 0.3163301 0.4020320 0.4357017 0.4900605 0.5012878 0.5019331 0.5085778 0.5086284 0.5396317 0.5445211 0.5507073 0.5548990 0.7301166 0.7435241 0.8013203 0.8086553 0.8338500 0.8610639 1.0494724 1.0524346 1.1512313 1.1635980 1.1730626 1.1896987 1.3255164 1.3300439 1.3579753 1.3592840 1.3893719 1.3974598 1.4468209 1.4478065 1.5024971 1.5396918 1.5457569 1.5628295 1.6194319 1.6487608 1.6514522 1.6915441 1.6936099 1.7385409 1.7572737 1.7820435 1.8108332 1.8317961 1.8336946 1.8671923 1.8814598 1.9446200 1.9600394 1.9900226 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.39077 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5140900 -6.5140441 -6.5140392 -6.5119842 -6.5119823 -6.5116738 -6.5116714 -6.5045736 -6.5045730 -6.5045465 -6.5044953 -5.7619218 -5.7619197 -3.3037051 -3.3037004 -3.2772282 -3.2772265 -3.2565229 -3.2565185 -1.5162221 -1.5159585 -1.5101722 -1.5101381 -1.5085713 -1.5080940 -1.5051461 -1.5047921 -1.5034433 -1.5033993 -1.5023975 -1.5023051 -1.5017008 -1.5015873 -1.5014370 -1.5011857 -1.4992993 -1.4987579 -1.4972350 -1.4966612 -0.2863397 -0.2354202 -0.0544381 -0.0478062 0.1915990 0.2385894 0.3158775 0.4023947 0.4353467 0.4902450 0.5012599 0.5019055 0.5086069 0.5086646 0.5395476 0.5445141 0.5507213 0.5549517 0.7298908 0.7433466 0.8010500 0.8090746 0.8343085 0.8614030 1.0494330 1.0524327 1.1510997 1.1636537 1.1731943 1.1898763 1.3249969 1.3299045 1.3575015 1.3593465 1.3895851 1.3972234 1.4471176 1.4474340 1.5027643 1.5392535 1.5465553 1.5623522 1.6188545 1.6493795 1.6506247 1.6921666 1.6929336 1.7379322 1.7571143 1.7817704 1.8110296 1.8324438 1.8331875 1.8679059 1.8820563 1.9452077 1.9601488 1.9904954 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 98 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= 0.00000 0.38964 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141044 -6.5140899 -6.5140441 -6.5140392 -6.5119842 -6.5119823 -6.5116738 -6.5116714 -6.5045736 -6.5045730 -6.5045468 -6.5044951 -5.7619218 -5.7619197 -3.3037051 -3.3037004 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162234 -1.5159570 -1.5101727 -1.5101377 -1.5085738 -1.5080912 -1.5051482 -1.5047908 -1.5034428 -1.5033989 -1.5023991 -1.5023046 -1.5017029 -1.5015855 -1.5014392 -1.5011839 -1.4993019 -1.4987551 -1.4972376 -1.4966594 -0.2865508 -0.2351111 -0.0545031 -0.0478266 0.1914525 0.2389240 0.3154257 0.4027558 0.4349913 0.4904281 0.5012321 0.5018778 0.5086360 0.5087010 0.5394625 0.5445070 0.5507355 0.5550043 0.7296659 0.7431717 0.8007803 0.8094962 0.8347669 0.8617422 1.0493933 1.0524308 1.1509682 1.1637098 1.1733282 1.1900535 1.3244591 1.3297644 1.3570442 1.3594107 1.3898017 1.3969870 1.4470609 1.4474148 1.5030305 1.5388172 1.5473505 1.5618763 1.6182745 1.6497935 1.6499975 1.6922595 1.6927881 1.7373242 1.7569428 1.7814942 1.8112413 1.8326822 1.8330927 1.8686199 1.8826513 1.9457952 1.9602532 1.9909874 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38851 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140899 -6.5140441 -6.5140392 -6.5119841 -6.5119823 -6.5116738 -6.5116715 -6.5045736 -6.5045730 -6.5045470 -6.5044950 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162247 -1.5159554 -1.5101731 -1.5101373 -1.5085762 -1.5080884 -1.5051503 -1.5047896 -1.5034423 -1.5033984 -1.5024007 -1.5023042 -1.5017051 -1.5015836 -1.5014414 -1.5011820 -1.4993045 -1.4987523 -1.4972402 -1.4966575 -0.2867613 -0.2348016 -0.0545683 -0.0478477 0.1913069 0.2392595 0.3149746 0.4031153 0.4346354 0.4906099 0.5012043 0.5018502 0.5086650 0.5087374 0.5393766 0.5444998 0.5507499 0.5550568 0.7294418 0.7429993 0.8005111 0.8099199 0.8352249 0.8620816 1.0493533 1.0524287 1.1508366 1.1637663 1.1734642 1.1902300 1.3239029 1.3296237 1.3566035 1.3594767 1.3900215 1.3967506 1.4466874 1.4477125 1.5032956 1.5383828 1.5481423 1.5614019 1.6176921 1.6489588 1.6506146 1.6915876 1.6934082 1.7367171 1.7567594 1.7812154 1.8114682 1.8321789 1.8337428 1.8693342 1.8832447 1.9463823 1.9603532 1.9914982 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38739 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140899 -6.5140441 -6.5140393 -6.5119841 -6.5119824 -6.5116738 -6.5116715 -6.5045737 -6.5045730 -6.5045472 -6.5044948 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162259 -1.5159538 -1.5101735 -1.5101369 -1.5085786 -1.5080856 -1.5051524 -1.5047883 -1.5034418 -1.5033980 -1.5024023 -1.5023038 -1.5017073 -1.5015818 -1.5014436 -1.5011801 -1.4993071 -1.4987495 -1.4972428 -1.4966557 -0.2869712 -0.2344917 -0.0546335 -0.0478696 0.1911623 0.2395958 0.3145243 0.4034732 0.4342790 0.4907903 0.5011765 0.5018226 0.5086941 0.5087739 0.5392897 0.5444927 0.5507644 0.5551093 0.7292186 0.7428295 0.8002424 0.8103457 0.8356827 0.8624211 1.0493129 1.0524266 1.1507050 1.1638231 1.1736024 1.1904059 1.3233286 1.3294824 1.3561797 1.3595443 1.3902443 1.3965141 1.4463133 1.4480108 1.5035596 1.5379504 1.5489306 1.5609289 1.6171073 1.6481207 1.6512307 1.6909178 1.6940266 1.7361107 1.7565643 1.7809345 1.8117102 1.8316775 1.8343938 1.8700489 1.8838364 1.9469691 1.9604493 1.9920272 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38626 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140899 -6.5140441 -6.5140393 -6.5119841 -6.5119824 -6.5116738 -6.5116715 -6.5045737 -6.5045729 -6.5045474 -6.5044946 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162272 -1.5159522 -1.5101739 -1.5101365 -1.5085810 -1.5080828 -1.5051545 -1.5047871 -1.5034413 -1.5033976 -1.5024039 -1.5023033 -1.5017094 -1.5015800 -1.5014458 -1.5011783 -1.4993097 -1.4987466 -1.4972454 -1.4966538 -0.2871806 -0.2341813 -0.0546988 -0.0478923 0.1910186 0.2399330 0.3140748 0.4038296 0.4339222 0.4909693 0.5011488 0.5017949 0.5087232 0.5088104 0.5392020 0.5444854 0.5507792 0.5551617 0.7289963 0.7426624 0.7999743 0.8107735 0.8361402 0.8627607 1.0492723 1.0524243 1.1505734 1.1638802 1.1737428 1.1905813 1.3227364 1.3293406 1.3557727 1.3596136 1.3904699 1.3962776 1.4459388 1.4483096 1.5038227 1.5375200 1.5497153 1.5604573 1.6165205 1.6472794 1.6518460 1.6902501 1.6946431 1.7355052 1.7563575 1.7806519 1.8119669 1.8311781 1.8350458 1.8707638 1.8844263 1.9475555 1.9605419 1.9925739 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38514 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140899 -6.5140441 -6.5140393 -6.5119841 -6.5119824 -6.5116738 -6.5116715 -6.5045737 -6.5045729 -6.5045476 -6.5044944 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162285 -1.5159507 -1.5101743 -1.5101361 -1.5085834 -1.5080801 -1.5051566 -1.5047858 -1.5034408 -1.5033971 -1.5024054 -1.5023029 -1.5017116 -1.5015781 -1.5014480 -1.5011764 -1.4993123 -1.4987438 -1.4972480 -1.4966520 -0.2873894 -0.2338705 -0.0547643 -0.0479159 0.1908758 0.2402710 0.3136261 0.4041844 0.4335649 0.4911469 0.5011212 0.5017673 0.5087522 0.5088470 0.5391133 0.5444781 0.5507940 0.5552141 0.7287748 0.7424982 0.7997067 0.8112033 0.8365973 0.8631004 1.0492313 1.0524219 1.1504418 1.1639377 1.1738853 1.1907559 1.3221265 1.3291982 1.3553825 1.3596845 1.3906980 1.3960411 1.4455637 1.4486090 1.5040847 1.5370916 1.5504963 1.5599871 1.6159316 1.6464350 1.6524602 1.6895844 1.6952573 1.7349006 1.7561393 1.7803680 1.8122382 1.8306808 1.8356986 1.8714791 1.8850143 1.9481416 1.9606316 1.9931379 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38401 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140899 -6.5140441 -6.5140393 -6.5119841 -6.5119824 -6.5116738 -6.5116715 -6.5045737 -6.5045729 -6.5045479 -6.5044942 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162297 -1.5159491 -1.5101747 -1.5101357 -1.5085857 -1.5080773 -1.5051587 -1.5047846 -1.5034403 -1.5033967 -1.5024070 -1.5023025 -1.5017137 -1.5015763 -1.5014502 -1.5011745 -1.4993148 -1.4987410 -1.4972506 -1.4966501 -0.2875977 -0.2335594 -0.0548298 -0.0479402 0.1907339 0.2406099 0.3131782 0.4045377 0.4332072 0.4913230 0.5010935 0.5017396 0.5087813 0.5088836 0.5390238 0.5444708 0.5508091 0.5552663 0.7285542 0.7423367 0.7994396 0.8116351 0.8370541 0.8634403 1.0491900 1.0524194 1.1503102 1.1639955 1.1740300 1.1909299 1.3214994 1.3290553 1.3550091 1.3597570 1.3909284 1.3958045 1.4451882 1.4489088 1.5043458 1.5366651 1.5512736 1.5595184 1.6153409 1.6455877 1.6530734 1.6889209 1.6958688 1.7342967 1.7559098 1.7800834 1.8125238 1.8301855 1.8363523 1.8721947 1.8856001 1.9487273 1.9607188 1.9937184 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 98 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38288 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141046 -6.5140899 -6.5140441 -6.5140393 -6.5119841 -6.5119824 -6.5116738 -6.5116715 -6.5045738 -6.5045729 -6.5045481 -6.5044940 -5.7619218 -5.7619197 -3.3037052 -3.3037003 -3.2772282 -3.2772265 -3.2565229 -3.2565186 -1.5162310 -1.5159475 -1.5101751 -1.5101353 -1.5085881 -1.5080745 -1.5051608 -1.5047834 -1.5034398 -1.5033963 -1.5024086 -1.5023020 -1.5017159 -1.5015745 -1.5014524 -1.5011726 -1.4993174 -1.4987382 -1.4972532 -1.4966483 -0.2878053 -0.2332478 -0.0548954 -0.0479654 0.1905930 0.2409497 0.3127311 0.4048893 0.4328490 0.4914978 0.5010659 0.5017120 0.5088103 0.5089203 0.5389333 0.5444634 0.5508243 0.5553185 0.7283344 0.7421781 0.7991732 0.8120688 0.8375105 0.8637803 1.0491484 1.0524168 1.1501787 1.1640536 1.1741768 1.1911031 1.3208553 1.3289119 1.3546521 1.3598311 1.3911610 1.3955679 1.4448122 1.4492092 1.5046060 1.5362407 1.5520470 1.5590510 1.6147485 1.6447376 1.6536856 1.6882594 1.6964773 1.7336937 1.7556693 1.7797985 1.8128234 1.8296924 1.8370067 1.8729105 1.8861837 1.9493127 1.9608041 1.9943152 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38176 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140898 -6.5140441 -6.5140393 -6.5119841 -6.5119825 -6.5116738 -6.5116715 -6.5045738 -6.5045729 -6.5045483 -6.5044938 -5.7619218 -5.7619197 -3.3037053 -3.3037002 -3.2772282 -3.2772264 -3.2565229 -3.2565186 -1.5162322 -1.5159459 -1.5101755 -1.5101349 -1.5085905 -1.5080717 -1.5051629 -1.5047821 -1.5034393 -1.5033958 -1.5024102 -1.5023016 -1.5017180 -1.5015726 -1.5014545 -1.5011708 -1.4993200 -1.4987354 -1.4972558 -1.4966464 -0.2880124 -0.2329358 -0.0549610 -0.0479915 0.1904530 0.2412903 0.3122849 0.4052394 0.4324905 0.4916711 0.5010384 0.5016843 0.5088393 0.5089570 0.5388419 0.5444560 0.5508397 0.5553706 0.7281156 0.7420225 0.7989072 0.8125044 0.8379665 0.8641204 1.0491064 1.0524141 1.1500472 1.1641121 1.1743258 1.1912756 1.3201947 1.3287681 1.3543115 1.3599068 1.3913956 1.3953312 1.4444357 1.4495102 1.5048653 1.5358183 1.5528164 1.5585850 1.6141545 1.6438848 1.6542966 1.6875999 1.6970825 1.7330915 1.7554179 1.7795137 1.8131367 1.8292014 1.8376617 1.8736267 1.8867650 1.9498977 1.9608880 1.9949275 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 98 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 1186.819 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.38063 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140898 -6.5140441 -6.5140393 -6.5119841 -6.5119825 -6.5116738 -6.5116715 -6.5045738 -6.5045728 -6.5045485 -6.5044936 -5.7619219 -5.7619197 -3.3037053 -3.3037002 -3.2772282 -3.2772264 -3.2565229 -3.2565186 -1.5162334 -1.5159444 -1.5101759 -1.5101345 -1.5085929 -1.5080689 -1.5051650 -1.5047809 -1.5034388 -1.5033954 -1.5024118 -1.5023012 -1.5017201 -1.5015708 -1.5014567 -1.5011689 -1.4993225 -1.4987326 -1.4972584 -1.4966446 -0.2882190 -0.2326234 -0.0550268 -0.0480183 0.1903138 0.2416318 0.3118396 0.4055878 0.4321315 0.4918430 0.5010109 0.5016566 0.5088684 0.5089938 0.5387497 0.5444485 0.5508552 0.5554226 0.7278976 0.7418699 0.7986419 0.8129419 0.8384222 0.8644606 1.0490642 1.0524113 1.1499158 1.1641709 1.1744769 1.1914473 1.3195180 1.3286238 1.3539868 1.3599840 1.3916321 1.3950945 1.4440588 1.4498117 1.5051237 1.5353979 1.5535817 1.5581204 1.6135591 1.6430294 1.6549065 1.6869424 1.6976841 1.7324901 1.7551558 1.7792295 1.8134635 1.8287127 1.8383174 1.8743431 1.8873438 1.9504824 1.9609710 1.9955550 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 98 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37950 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141047 -6.5140898 -6.5140441 -6.5140393 -6.5119841 -6.5119825 -6.5116738 -6.5116715 -6.5045739 -6.5045728 -6.5045488 -6.5044934 -5.7619219 -5.7619197 -3.3037053 -3.3037002 -3.2772282 -3.2772264 -3.2565229 -3.2565186 -1.5162347 -1.5159428 -1.5101763 -1.5101341 -1.5085952 -1.5080661 -1.5051671 -1.5047797 -1.5034383 -1.5033949 -1.5024134 -1.5023008 -1.5017222 -1.5015689 -1.5014589 -1.5011671 -1.4993250 -1.4987298 -1.4972610 -1.4966428 -0.2884249 -0.2323106 -0.0550926 -0.0480460 0.1901756 0.2419741 0.3113951 0.4059347 0.4317721 0.4920134 0.5009835 0.5016290 0.5088974 0.5090306 0.5386565 0.5444410 0.5508709 0.5554744 0.7276805 0.7417204 0.7983770 0.8133811 0.8388773 0.8648009 1.0490216 1.0524084 1.1497844 1.1642300 1.1746301 1.1916182 1.3188259 1.3284791 1.3536777 1.3600627 1.3918703 1.3948577 1.4436814 1.4501137 1.5053813 1.5349795 1.5543428 1.5576572 1.6129624 1.6421716 1.6555151 1.6862869 1.6982817 1.7318896 1.7548834 1.7789464 1.8138035 1.8282263 1.8389736 1.8750598 1.8879200 1.9510667 1.9610535 1.9961971 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2475.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37838 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140893 -6.5140441 -6.5140388 -6.5119841 -6.5119819 -6.5116719 -6.5116715 -6.5045728 -6.5045690 -6.5045490 -6.5044931 -5.7619219 -5.7619196 -3.3037051 -3.3037002 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162359 -1.5159273 -1.5101745 -1.5101337 -1.5085961 -1.5080633 -1.5051692 -1.5047639 -1.5034096 -1.5033944 -1.5024115 -1.5023003 -1.5017201 -1.5015671 -1.5014342 -1.5011652 -1.4992532 -1.4987270 -1.4972486 -1.4966410 -0.2886301 -0.2319974 -0.0551583 -0.0480745 0.1900383 0.2423182 0.3109515 0.4062831 0.4314122 0.4921828 0.5009586 0.5016013 0.5089267 0.5090675 0.5385633 0.5444335 0.5508867 0.5555326 0.7274643 0.7415825 0.7981128 0.8138239 0.8393321 0.8651431 1.0489788 1.0524054 1.1496532 1.1642911 1.1747855 1.1917897 1.3181226 1.3283340 1.3533931 1.3601429 1.3921114 1.3946220 1.4433051 1.4504163 1.5056380 1.5345795 1.5550995 1.5572120 1.6123645 1.6413220 1.6561225 1.6856494 1.6988749 1.7313181 1.7546917 1.7786648 1.8141851 1.8277422 1.8396303 1.8757768 1.8884936 1.9516542 1.9611359 1.9968534 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.008 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37725 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140893 -6.5140441 -6.5140388 -6.5119841 -6.5119819 -6.5116719 -6.5116715 -6.5045728 -6.5045690 -6.5045492 -6.5044930 -5.7619219 -5.7619196 -3.3037051 -3.3037002 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162372 -1.5159257 -1.5101750 -1.5101333 -1.5085985 -1.5080605 -1.5051713 -1.5047627 -1.5034092 -1.5033940 -1.5024132 -1.5022999 -1.5017223 -1.5015653 -1.5014365 -1.5011633 -1.4992558 -1.4987241 -1.4972512 -1.4966391 -0.2888350 -0.2316838 -0.0552243 -0.0481039 0.1899019 0.2426622 0.3105087 0.4066268 0.4310520 0.4923503 0.5009313 0.5015737 0.5089557 0.5091044 0.5384683 0.5444259 0.5509027 0.5555841 0.7272490 0.7414393 0.7978491 0.8142666 0.8397864 0.8654836 1.0489355 1.0524023 1.1495220 1.1643508 1.1749430 1.1919588 1.3174012 1.3281885 1.3531139 1.3602245 1.3923527 1.3943851 1.4429268 1.4507194 1.5058939 1.5341651 1.5558519 1.5567514 1.6117657 1.6404599 1.6567287 1.6849976 1.6994634 1.7307192 1.7543998 1.7783853 1.8145495 1.8272605 1.8402874 1.8764940 1.8890645 1.9522378 1.9612189 1.9975233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2475.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37613 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140893 -6.5140441 -6.5140389 -6.5119840 -6.5119820 -6.5116719 -6.5116715 -6.5045728 -6.5045690 -6.5045494 -6.5044928 -5.7619219 -5.7619196 -3.3037051 -3.3037002 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162384 -1.5159242 -1.5101754 -1.5101329 -1.5086009 -1.5080577 -1.5051734 -1.5047616 -1.5034087 -1.5033935 -1.5024148 -1.5022995 -1.5017244 -1.5015634 -1.5014387 -1.5011615 -1.4992584 -1.4987213 -1.4972539 -1.4966373 -0.2890392 -0.2313698 -0.0552903 -0.0481341 0.1897664 0.2430070 0.3100669 0.4069688 0.4306913 0.4925163 0.5009040 0.5015461 0.5089847 0.5091413 0.5383723 0.5444183 0.5509189 0.5556355 0.7270346 0.7412993 0.7975859 0.8147110 0.8402402 0.8658243 1.0488920 1.0523990 1.1493910 1.1644109 1.1751026 1.1921270 1.3166659 1.3280427 1.3528491 1.3603076 1.3925955 1.3941482 1.4425482 1.4510230 1.5061490 1.5337527 1.5562922 1.5565996 1.6111659 1.6395957 1.6573334 1.6843477 1.7000468 1.7301210 1.7540983 1.7781084 1.8149262 1.8267812 1.8409448 1.8772115 1.8896325 1.9528209 1.9613026 1.9982065 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2475.966 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37500 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140893 -6.5140441 -6.5140389 -6.5119840 -6.5119820 -6.5116719 -6.5116715 -6.5045728 -6.5045691 -6.5045496 -6.5044926 -5.7619219 -5.7619196 -3.3037051 -3.3037002 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162396 -1.5159227 -1.5101758 -1.5101325 -1.5086032 -1.5080549 -1.5051755 -1.5047604 -1.5034082 -1.5033931 -1.5024165 -1.5022991 -1.5017265 -1.5015616 -1.5014410 -1.5011596 -1.4992610 -1.4987185 -1.4972565 -1.4966355 -0.2892429 -0.2310554 -0.0553564 -0.0481651 0.1896318 0.2433527 0.3096260 0.4073092 0.4303303 0.4926809 0.5008767 0.5015184 0.5090137 0.5091783 0.5382754 0.5444107 0.5509351 0.5556867 0.7268211 0.7411626 0.7973234 0.8151571 0.8406935 0.8661650 1.0488481 1.0523957 1.1492601 1.1644712 1.1752643 1.1922943 1.3159173 1.3278965 1.3525983 1.3603922 1.3928395 1.3939113 1.4421691 1.4513272 1.5064034 1.5333423 1.5558343 1.5573427 1.6105655 1.6387296 1.6579368 1.6836997 1.7006248 1.7295238 1.7537873 1.7778344 1.8153149 1.8263043 1.8416025 1.8779292 1.8901976 1.9534037 1.9613877 1.9989025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.008 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37387 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140893 -6.5140440 -6.5140389 -6.5119840 -6.5119820 -6.5116719 -6.5116715 -6.5045727 -6.5045691 -6.5045498 -6.5044924 -5.7619219 -5.7619196 -3.3037051 -3.3037001 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162408 -1.5159211 -1.5101762 -1.5101321 -1.5086056 -1.5080521 -1.5051776 -1.5047592 -1.5034077 -1.5033926 -1.5024181 -1.5022986 -1.5017286 -1.5015598 -1.5014432 -1.5011578 -1.4992636 -1.4987157 -1.4972591 -1.4966337 -0.2894460 -0.2307406 -0.0554226 -0.0481970 0.1894981 0.2436993 0.3091860 0.4076480 0.4299689 0.4928439 0.5008496 0.5014908 0.5090426 0.5092153 0.5381776 0.5444030 0.5509516 0.5557378 0.7266085 0.7410293 0.7970614 0.8156048 0.8411463 0.8665058 1.0488039 1.0523923 1.1491293 1.1645319 1.1754281 1.1924605 1.3151560 1.3277500 1.3523610 1.3604782 1.3930847 1.3936742 1.4417897 1.4516319 1.5066569 1.5329340 1.5553777 1.5580808 1.6099644 1.6378616 1.6585387 1.6830536 1.7011970 1.7289273 1.7534671 1.7775640 1.8157152 1.8258300 1.8422604 1.8786471 1.8907597 1.9539860 1.9614744 1.9996109 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37275 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140893 -6.5140440 -6.5140389 -6.5119840 -6.5119820 -6.5116719 -6.5116715 -6.5045727 -6.5045691 -6.5045501 -6.5044922 -5.7619219 -5.7619196 -3.3037052 -3.3037001 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162421 -1.5159196 -1.5101766 -1.5101317 -1.5086079 -1.5080493 -1.5051797 -1.5047581 -1.5034073 -1.5033921 -1.5024198 -1.5022982 -1.5017308 -1.5015579 -1.5014455 -1.5011559 -1.4992662 -1.4987129 -1.4972618 -1.4966319 -0.2896486 -0.2304254 -0.0554888 -0.0482298 0.1893653 0.2440466 0.3087469 0.4079851 0.4296070 0.4930054 0.5008224 0.5014632 0.5090715 0.5092524 0.5380789 0.5443953 0.5509681 0.5557888 0.7263968 0.7408994 0.7967999 0.8160542 0.8415986 0.8668468 1.0487594 1.0523888 1.1489987 1.1645928 1.1755940 1.1926257 1.3143826 1.3276033 1.3521366 1.3605655 1.3933311 1.3934371 1.4414098 1.4519371 1.5069098 1.5325278 1.5549224 1.5588140 1.6093630 1.6369919 1.6591392 1.6824095 1.7017630 1.7283318 1.7531379 1.7772976 1.8161270 1.8253583 1.8429185 1.8793653 1.8913187 1.9545680 1.9615632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.37162 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119820 -6.5116719 -6.5116715 -6.5045727 -6.5045692 -6.5045503 -6.5044920 -5.7619219 -5.7619196 -3.3037052 -3.3037001 -3.2772274 -3.2772264 -3.2565221 -3.2565186 -1.5162433 -1.5159180 -1.5101770 -1.5101313 -1.5086102 -1.5080465 -1.5051818 -1.5047569 -1.5034068 -1.5033916 -1.5024215 -1.5022978 -1.5017329 -1.5015561 -1.5014477 -1.5011541 -1.4992688 -1.4987101 -1.4972644 -1.4966301 -0.2898506 -0.2301098 -0.0555551 -0.0482634 0.1892334 0.2443949 0.3083088 0.4083206 0.4292448 0.4931654 0.5007953 0.5014356 0.5091004 0.5092894 0.5379792 0.5443876 0.5509848 0.5558395 0.7261860 0.7407729 0.7965390 0.8165051 0.8420503 0.8671878 1.0487146 1.0523852 1.1488682 1.1646541 1.1757621 1.1927898 1.3135978 1.3274562 1.3519249 1.3606542 1.3931999 1.3935785 1.4410297 1.4522429 1.5071619 1.5321236 1.5544683 1.5595421 1.6087613 1.6361206 1.6597381 1.6817671 1.7023225 1.7277371 1.7528001 1.7770358 1.8165499 1.8248892 1.8435766 1.8800837 1.8918746 1.9551495 1.9616544 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4775.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.37050 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119821 -6.5116719 -6.5116715 -6.5045727 -6.5045692 -6.5045505 -6.5044918 -5.7619219 -5.7619196 -3.3037052 -3.3037001 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162445 -1.5159165 -1.5101774 -1.5101309 -1.5086126 -1.5080437 -1.5051839 -1.5047557 -1.5034063 -1.5033912 -1.5024231 -1.5022974 -1.5017349 -1.5015543 -1.5014499 -1.5011522 -1.4992714 -1.4987073 -1.4972670 -1.4966283 -0.2900520 -0.2297938 -0.0556214 -0.0482979 0.1891024 0.2447439 0.3078717 0.4086544 0.4288823 0.4933238 0.5007683 0.5014080 0.5091293 0.5093266 0.5378786 0.5443799 0.5510016 0.5558901 0.7259761 0.7406499 0.7962787 0.8169575 0.8425015 0.8675289 1.0486694 1.0523815 1.1487379 1.1647156 1.1759322 1.1929528 1.3128020 1.3273089 1.3517252 1.3607443 1.3929627 1.3938268 1.4406491 1.4525493 1.5074133 1.5317214 1.5540156 1.5602648 1.6081594 1.6352478 1.6603354 1.6811267 1.7028749 1.7271432 1.7524539 1.7767790 1.8169835 1.8244228 1.8442348 1.8808023 1.8924272 1.9557307 1.9617483 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36937 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119821 -6.5116719 -6.5116715 -6.5045727 -6.5045693 -6.5045507 -6.5044916 -5.7619219 -5.7619196 -3.3037052 -3.3037001 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162457 -1.5159149 -1.5101778 -1.5101305 -1.5086149 -1.5080408 -1.5051860 -1.5047546 -1.5034058 -1.5033907 -1.5024248 -1.5022970 -1.5017370 -1.5015524 -1.5014522 -1.5011504 -1.4992739 -1.4987045 -1.4972697 -1.4966266 -0.2902528 -0.2294774 -0.0556878 -0.0483332 0.1889722 0.2450938 0.3074355 0.4089867 0.4285193 0.4934808 0.5007413 0.5013805 0.5091582 0.5093637 0.5377771 0.5443721 0.5510186 0.5559405 0.7257671 0.7405305 0.7960190 0.8174115 0.8429520 0.8678701 1.0486239 1.0523777 1.1486078 1.1647774 1.1761044 1.1931146 1.3119959 1.3271614 1.3515370 1.3608357 1.3927254 1.3940760 1.4402683 1.4528562 1.5076640 1.5313214 1.5535640 1.5609820 1.6075577 1.6343735 1.6609310 1.6804880 1.7034200 1.7265502 1.7520995 1.7765277 1.8174276 1.8239591 1.8448930 1.8815212 1.8929766 1.9563114 1.9618453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36824 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141050 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119821 -6.5116719 -6.5116715 -6.5045726 -6.5045693 -6.5045509 -6.5044914 -5.7619219 -5.7619196 -3.3037052 -3.3037001 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162469 -1.5159134 -1.5101782 -1.5101301 -1.5086172 -1.5080380 -1.5051882 -1.5047534 -1.5034052 -1.5033902 -1.5024265 -1.5022965 -1.5017391 -1.5015506 -1.5014544 -1.5011485 -1.4992765 -1.4987017 -1.4972723 -1.4966248 -0.2904530 -0.2291606 -0.0557542 -0.0483694 0.1888429 0.2454446 0.3070004 0.4093172 0.4281560 0.4936361 0.5007144 0.5013529 0.5091871 0.5094009 0.5376746 0.5443643 0.5510356 0.5559907 0.7255590 0.7404146 0.7957598 0.8178669 0.8434020 0.8682114 1.0485780 1.0523738 1.1484778 1.1648395 1.1762787 1.1932751 1.3111800 1.3270136 1.3513600 1.3609284 1.3924880 1.3943261 1.4398871 1.4531636 1.5079140 1.5309234 1.5531138 1.5616935 1.6069562 1.6334979 1.6615249 1.6798512 1.7039573 1.7259581 1.7517372 1.7762826 1.8178820 1.8234982 1.8455510 1.8822402 1.8935227 1.9568916 1.9619457 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36712 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119821 -6.5116719 -6.5116715 -6.5045726 -6.5045693 -6.5045511 -6.5044912 -5.7619220 -5.7619196 -3.3037053 -3.3037001 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162481 -1.5159118 -1.5101786 -1.5101297 -1.5086195 -1.5080352 -1.5051903 -1.5047523 -1.5034047 -1.5033897 -1.5024281 -1.5022961 -1.5017412 -1.5015488 -1.5014566 -1.5011467 -1.4992791 -1.4986989 -1.4972749 -1.4966230 -0.2906527 -0.2288434 -0.0558206 -0.0484065 0.1887145 0.2457961 0.3065662 0.4096461 0.4277923 0.4937899 0.5006876 0.5013254 0.5092159 0.5094381 0.5375713 0.5443565 0.5510528 0.5560407 0.7253518 0.7403024 0.7955012 0.8183238 0.8438513 0.8685528 1.0485319 1.0523698 1.1483480 1.1649019 1.1764552 1.1934344 1.3103550 1.3268657 1.3511937 1.3610224 1.3922505 1.3945768 1.4395056 1.4534715 1.5081634 1.5305275 1.5526647 1.5623991 1.6063552 1.6326212 1.6621171 1.6792162 1.7044864 1.7253669 1.7513673 1.7760440 1.8183462 1.8230402 1.8462090 1.8829595 1.8940655 1.9574715 1.9620498 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36599 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140892 -6.5140440 -6.5140389 -6.5119840 -6.5119821 -6.5116719 -6.5116715 -6.5045726 -6.5045694 -6.5045513 -6.5044910 -5.7619220 -5.7619195 -3.3037053 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162493 -1.5159103 -1.5101789 -1.5101293 -1.5086218 -1.5080324 -1.5051924 -1.5047512 -1.5034042 -1.5033892 -1.5024298 -1.5022957 -1.5017433 -1.5015469 -1.5014588 -1.5011448 -1.4992816 -1.4986961 -1.4972775 -1.4966213 -0.2908518 -0.2285258 -0.0558872 -0.0484444 0.1885869 0.2461485 0.3061330 0.4099733 0.4274283 0.4939421 0.5006607 0.5012979 0.5092447 0.5094753 0.5374670 0.5443487 0.5510702 0.5560905 0.7251456 0.7401938 0.7952432 0.8187822 0.8443001 0.8688943 1.0484854 1.0523657 1.1482184 1.1649645 1.1766337 1.1935924 1.3095213 1.3267176 1.3510375 1.3611177 1.3920130 1.3948283 1.4391238 1.4537800 1.5084121 1.5301337 1.5522169 1.5630985 1.6057548 1.6317433 1.6627074 1.6785829 1.7050068 1.7247765 1.7509899 1.7758126 1.8188201 1.8225850 1.8468667 1.8836789 1.8946049 1.9580509 1.9621579 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36486 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141051 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045726 -6.5045694 -6.5045516 -6.5044909 -5.7619220 -5.7619195 -3.3037053 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162505 -1.5159087 -1.5101793 -1.5101289 -1.5086241 -1.5080296 -1.5051945 -1.5047500 -1.5034037 -1.5033887 -1.5024315 -1.5022953 -1.5017453 -1.5015451 -1.5014610 -1.5011430 -1.4992842 -1.4986933 -1.4972802 -1.4966195 -0.2910504 -0.2282079 -0.0559537 -0.0484832 0.1884603 0.2465017 0.3057009 0.4102989 0.4270639 0.4940927 0.5006340 0.5012704 0.5092735 0.5095126 0.5373617 0.5443409 0.5510876 0.5561400 0.7249403 0.7400890 0.7949858 0.8192419 0.8447481 0.8692358 1.0484386 1.0523616 1.1480890 1.1650275 1.1768143 1.1937490 1.3086795 1.3265693 1.3508911 1.3612142 1.3917753 1.3950804 1.4387418 1.4540891 1.5086602 1.5297420 1.5517703 1.5637916 1.6051554 1.6308644 1.6632958 1.6779515 1.7055183 1.7241870 1.7506054 1.7755889 1.8193033 1.8221329 1.8475241 1.8843986 1.8951408 1.9586298 1.9622702 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36374 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045726 -6.5045694 -6.5045518 -6.5044907 -5.7619220 -5.7619195 -3.3037053 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162517 -1.5159072 -1.5101797 -1.5101284 -1.5086264 -1.5080268 -1.5051966 -1.5047489 -1.5034031 -1.5033882 -1.5024332 -1.5022949 -1.5017474 -1.5015433 -1.5014633 -1.5011411 -1.4992867 -1.4986905 -1.4972828 -1.4966177 -0.2912483 -0.2278895 -0.0560203 -0.0485229 0.1883344 0.2468558 0.3052697 0.4106228 0.4266992 0.4942416 0.5006073 0.5012429 0.5093022 0.5095499 0.5372556 0.5443330 0.5511052 0.5561893 0.7247359 0.7399880 0.7947289 0.8197030 0.8451955 0.8695774 1.0483914 1.0523573 1.1479599 1.1650906 1.1769969 1.1939042 1.3078301 1.3264209 1.3507541 1.3613120 1.3915376 1.3953331 1.4383595 1.4543987 1.5089076 1.5293524 1.5513248 1.5644781 1.6045571 1.6299846 1.6638823 1.6773218 1.7060202 1.7235984 1.7502140 1.7753734 1.8197955 1.8216837 1.8481813 1.8851184 1.8956734 1.9592083 1.9623869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.36261 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045726 -6.5045695 -6.5045520 -6.5044905 -5.7619220 -5.7619195 -3.3037053 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162529 -1.5159056 -1.5101801 -1.5101280 -1.5086287 -1.5080240 -1.5051987 -1.5047478 -1.5034026 -1.5033877 -1.5024348 -1.5022945 -1.5017494 -1.5015415 -1.5014655 -1.5011393 -1.4992892 -1.4986877 -1.4972854 -1.4966160 -0.2914457 -0.2275708 -0.0560869 -0.0485635 0.1882095 0.2472106 0.3048397 0.4109451 0.4263341 0.4943890 0.5005807 0.5012154 0.5093310 0.5095872 0.5371485 0.5443251 0.5511229 0.5562384 0.7245324 0.7398907 0.7944726 0.8201655 0.8456423 0.8699190 1.0483439 1.0523530 1.1478309 1.1651540 1.1771817 1.1940579 1.3069736 1.3262723 1.3506261 1.3614110 1.3912998 1.3955863 1.4379770 1.4547088 1.5091544 1.5289649 1.5508806 1.5651576 1.6039602 1.6291039 1.6644668 1.6766939 1.7065123 1.7230107 1.7498159 1.7751666 1.8202966 1.8212377 1.8488380 1.8858384 1.8962025 1.9597864 1.9625083 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36149 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045725 -6.5045695 -6.5045522 -6.5044903 -5.7619220 -5.7619195 -3.3037053 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162540 -1.5159041 -1.5101805 -1.5101276 -1.5086310 -1.5080212 -1.5052008 -1.5047467 -1.5034020 -1.5033872 -1.5024365 -1.5022941 -1.5017514 -1.5015396 -1.5014677 -1.5011374 -1.4992917 -1.4986849 -1.4972880 -1.4966142 -0.2916425 -0.2272517 -0.0561536 -0.0486050 0.1880854 0.2475663 0.3044107 0.4112656 0.4259687 0.4945347 0.5005541 0.5011880 0.5093597 0.5096245 0.5370406 0.5443173 0.5511407 0.5562873 0.7243298 0.7397974 0.7942169 0.8206293 0.8460883 0.8702607 1.0482961 1.0523485 1.1477022 1.1652177 1.1773686 1.1942101 1.3061106 1.3261236 1.3505065 1.3615112 1.3910620 1.3958400 1.4375942 1.4550194 1.5094006 1.5285795 1.5504375 1.5658299 1.6033651 1.6282225 1.6650493 1.6760677 1.7069940 1.7224238 1.7494113 1.7749692 1.8207948 1.8208062 1.8494943 1.8865586 1.8967281 1.9603640 1.9626346 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.36036 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141052 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045725 -6.5045695 -6.5045524 -6.5044901 -5.7619220 -5.7619195 -3.3037054 -3.3037000 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162552 -1.5159025 -1.5101809 -1.5101272 -1.5086332 -1.5080184 -1.5052030 -1.5047455 -1.5034015 -1.5033867 -1.5024382 -1.5022936 -1.5017535 -1.5015378 -1.5014699 -1.5011356 -1.4992942 -1.4986821 -1.4972906 -1.4966125 -0.2918388 -0.2269322 -0.0562203 -0.0486473 0.1879621 0.2479229 0.3039827 0.4115845 0.4256030 0.4946788 0.5005276 0.5011606 0.5093884 0.5096618 0.5369317 0.5443094 0.5511586 0.5563359 0.7241281 0.7397079 0.7939618 0.8210943 0.8465336 0.8706025 1.0482479 1.0523440 1.1475737 1.1652816 1.1775575 1.1943607 1.3052414 1.3259749 1.3503952 1.3616126 1.3908240 1.3960940 1.4372113 1.4553306 1.5096463 1.5281963 1.5499955 1.5664945 1.6027720 1.6273404 1.6656295 1.6754432 1.7074649 1.7218379 1.7490004 1.7747816 1.8203551 1.8213241 1.8501501 1.8872789 1.8972503 1.9609411 1.9627661 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35923 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140891 -6.5140440 -6.5140389 -6.5119839 -6.5119822 -6.5116719 -6.5116715 -6.5045725 -6.5045696 -6.5045526 -6.5044899 -5.7619220 -5.7619195 -3.3037054 -3.3036999 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162564 -1.5159010 -1.5101813 -1.5101268 -1.5086355 -1.5080155 -1.5052051 -1.5047444 -1.5034009 -1.5033862 -1.5024399 -1.5022932 -1.5017555 -1.5015360 -1.5014721 -1.5011338 -1.4992968 -1.4986793 -1.4972932 -1.4966108 -0.2920344 -0.2266123 -0.0562870 -0.0486906 0.1878397 0.2482802 0.3035558 0.4119017 0.4252369 0.4948211 0.5005011 0.5011332 0.5094170 0.5096992 0.5368219 0.5443015 0.5511766 0.5563843 0.7239274 0.7396223 0.7937073 0.8215607 0.8469782 0.8709444 1.0481994 1.0523394 1.1474455 1.1653458 1.1777485 1.1945096 1.3043666 1.3258260 1.3502917 1.3617152 1.3905859 1.3963485 1.4368282 1.4556424 1.5098913 1.5278151 1.5495547 1.5671512 1.6021814 1.6264577 1.6662076 1.6748204 1.7079246 1.7212528 1.7485836 1.7746044 1.8199187 1.8218501 1.8508053 1.8879995 1.8977690 1.9615178 1.9629028 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35811 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140890 -6.5140439 -6.5140389 -6.5119839 -6.5119823 -6.5116719 -6.5116715 -6.5045725 -6.5045696 -6.5045528 -6.5044897 -5.7619220 -5.7619195 -3.3037054 -3.3036999 -3.2772274 -3.2772264 -3.2565222 -3.2565186 -1.5162576 -1.5158994 -1.5101816 -1.5101264 -1.5086378 -1.5080127 -1.5052072 -1.5047433 -1.5034004 -1.5033857 -1.5024416 -1.5022928 -1.5017575 -1.5015342 -1.5014742 -1.5011319 -1.4992993 -1.4986765 -1.4972958 -1.4966090 -0.2922295 -0.2262920 -0.0563537 -0.0487347 0.1877181 0.2486384 0.3031301 0.4122173 0.4248705 0.4949619 0.5004748 0.5011059 0.5094457 0.5097366 0.5367112 0.5442935 0.5511947 0.5564323 0.7237276 0.7395407 0.7934534 0.8220283 0.8474221 0.8712863 1.0481506 1.0523347 1.1473175 1.1654102 1.1779416 1.1946568 1.3034865 1.3256771 1.3501957 1.3618190 1.3903478 1.3966032 1.4364449 1.4559547 1.5101358 1.5274361 1.5491150 1.5677994 1.6015936 1.6255745 1.6667835 1.6741994 1.7083726 1.7206686 1.7481609 1.7744381 1.8194857 1.8223838 1.8514600 1.8887202 1.8982843 1.9620940 1.9630450 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35698 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141053 -6.5140890 -6.5140439 -6.5140390 -6.5119839 -6.5119823 -6.5116719 -6.5116715 -6.5045725 -6.5045696 -6.5045530 -6.5044895 -5.7619220 -5.7619195 -3.3037054 -3.3036999 -3.2772275 -3.2772264 -3.2565223 -3.2565186 -1.5162587 -1.5158979 -1.5101820 -1.5101260 -1.5086400 -1.5080099 -1.5052093 -1.5047422 -1.5033998 -1.5033851 -1.5024433 -1.5022924 -1.5017595 -1.5015323 -1.5014764 -1.5011301 -1.4993017 -1.4986737 -1.4972984 -1.4966073 -0.2924240 -0.2259714 -0.0564205 -0.0487798 0.1875974 0.2489973 0.3027054 0.4125311 0.4245039 0.4951009 0.5004484 0.5010785 0.5094743 0.5097740 0.5365996 0.5442856 0.5512129 0.5564802 0.7235287 0.7394631 0.7932000 0.8224971 0.8478652 0.8716282 1.0481014 1.0523299 1.1471898 1.1654748 1.1781368 1.1948023 1.3026017 1.3255282 1.3501068 1.3619238 1.3901095 1.3968582 1.4360615 1.4562675 1.5103796 1.5270592 1.5486764 1.5684386 1.6010092 1.6246909 1.6673570 1.6735801 1.7088085 1.7200854 1.7477326 1.7742833 1.8190560 1.8229251 1.8521139 1.8894410 1.8987962 1.9626697 1.9631928 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35586 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140890 -6.5140439 -6.5140390 -6.5119838 -6.5119823 -6.5116719 -6.5116715 -6.5045724 -6.5045697 -6.5045532 -6.5044893 -5.7619220 -5.7619195 -3.3037054 -3.3036999 -3.2772275 -3.2772264 -3.2565223 -3.2565186 -1.5162599 -1.5158963 -1.5101824 -1.5101256 -1.5086423 -1.5080071 -1.5052114 -1.5047411 -1.5033992 -1.5033846 -1.5024449 -1.5022920 -1.5017615 -1.5015305 -1.5014786 -1.5011283 -1.4993042 -1.4986709 -1.4973010 -1.4966056 -0.2926179 -0.2256504 -0.0564873 -0.0488257 0.1874775 0.2493571 0.3022819 0.4128433 0.4241369 0.4952382 0.5004222 0.5010512 0.5095029 0.5098114 0.5364871 0.5442777 0.5512313 0.5565277 0.7233307 0.7393896 0.7929472 0.8229671 0.8483075 0.8719702 1.0480519 1.0523250 1.1470623 1.1655397 1.1783341 1.1949458 1.3017124 1.3253792 1.3500247 1.3620298 1.3898712 1.3971134 1.4356781 1.4565809 1.5106230 1.5266844 1.5482389 1.5690684 1.6004286 1.6238070 1.6679281 1.6729624 1.7092319 1.7195030 1.7472989 1.7741405 1.8186298 1.8234738 1.8527672 1.8901620 1.8993046 1.9632449 1.9633465 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35473 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140890 -6.5140439 -6.5140390 -6.5119838 -6.5119823 -6.5116719 -6.5116715 -6.5045724 -6.5045697 -6.5045534 -6.5044892 -5.7619221 -5.7619195 -3.3037055 -3.3036999 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162611 -1.5158948 -1.5101828 -1.5101252 -1.5086445 -1.5080043 -1.5052136 -1.5047400 -1.5033986 -1.5033841 -1.5024466 -1.5022916 -1.5017635 -1.5015287 -1.5014808 -1.5011264 -1.4993067 -1.4986681 -1.4973035 -1.4966039 -0.2928113 -0.2253290 -0.0565541 -0.0488725 0.1873584 0.2497177 0.3018594 0.4131538 0.4237696 0.4953737 0.5003960 0.5010239 0.5095314 0.5098488 0.5363737 0.5442698 0.5512497 0.5565749 0.7231336 0.7393202 0.7926951 0.8234384 0.8487491 0.8723123 1.0480020 1.0523201 1.1469351 1.1656048 1.1785334 1.1950875 1.3008192 1.3252302 1.3499492 1.3621370 1.3896328 1.3973688 1.4352945 1.4568948 1.5108658 1.5263117 1.5478024 1.5696880 1.5998524 1.6229229 1.6684967 1.6723464 1.7096424 1.7189216 1.7468600 1.7740101 1.8182072 1.8240296 1.8534196 1.8908831 1.8998098 1.9635060 1.9638196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35360 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141054 -6.5140890 -6.5140439 -6.5140390 -6.5119838 -6.5119823 -6.5116719 -6.5116715 -6.5045724 -6.5045698 -6.5045536 -6.5044890 -5.7619221 -5.7619194 -3.3037055 -3.3036999 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162622 -1.5158932 -1.5101831 -1.5101247 -1.5086468 -1.5080015 -1.5052157 -1.5047389 -1.5033980 -1.5033836 -1.5024483 -1.5022912 -1.5017655 -1.5015269 -1.5014830 -1.5011246 -1.4993092 -1.4986653 -1.4973061 -1.4966022 -0.2930040 -0.2250072 -0.0566209 -0.0489203 0.1872402 0.2500791 0.3014382 0.4134625 0.4234020 0.4955075 0.5003698 0.5009967 0.5095599 0.5098863 0.5362595 0.5442618 0.5512683 0.5566219 0.7229375 0.7392549 0.7924435 0.8239107 0.8491898 0.8726544 1.0479518 1.0523150 1.1468081 1.1656701 1.1787349 1.1952272 1.2999224 1.3250812 1.3498799 1.3622452 1.3893942 1.3976243 1.4349109 1.4572092 1.5111080 1.5259412 1.5473670 1.5702968 1.5992813 1.6220385 1.6690628 1.6717321 1.7100395 1.7183410 1.7464160 1.7738929 1.8177882 1.8245923 1.8540712 1.8916044 1.9003116 1.9636715 1.9643938 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35248 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140890 -6.5140439 -6.5140390 -6.5119838 -6.5119823 -6.5116719 -6.5116715 -6.5045724 -6.5045698 -6.5045538 -6.5044888 -5.7619221 -5.7619194 -3.3037055 -3.3036999 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162634 -1.5158917 -1.5101835 -1.5101243 -1.5086490 -1.5079987 -1.5052178 -1.5047378 -1.5033974 -1.5033830 -1.5024500 -1.5022908 -1.5017675 -1.5015251 -1.5014851 -1.5011228 -1.4993116 -1.4986625 -1.4973087 -1.4966005 -0.2931962 -0.2246851 -0.0566877 -0.0489689 0.1871227 0.2504413 0.3010180 0.4137696 0.4230341 0.4956396 0.5003437 0.5009695 0.5095884 0.5099237 0.5361443 0.5442539 0.5512869 0.5566686 0.7227423 0.7391937 0.7921925 0.8243842 0.8496297 0.8729965 1.0479013 1.0523099 1.1466815 1.1657356 1.1789384 1.1953648 1.2990223 1.3249322 1.3498167 1.3623545 1.3891556 1.3978799 1.4345272 1.4575242 1.5113497 1.5255729 1.5469327 1.5708940 1.5987161 1.6211541 1.6696263 1.6711195 1.7104228 1.7177614 1.7459672 1.7737891 1.8173729 1.8251617 1.8547219 1.8923258 1.9008101 1.9638432 1.9649676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.35135 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140889 -6.5140439 -6.5140390 -6.5119838 -6.5119824 -6.5116719 -6.5116715 -6.5045724 -6.5045698 -6.5045540 -6.5044886 -5.7619221 -5.7619194 -3.3037055 -3.3036998 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162645 -1.5158901 -1.5101839 -1.5101239 -1.5086512 -1.5079958 -1.5052199 -1.5047368 -1.5033968 -1.5033825 -1.5024517 -1.5022904 -1.5017695 -1.5015233 -1.5014873 -1.5011210 -1.4993141 -1.4986597 -1.4973113 -1.4965988 -0.2933879 -0.2243626 -0.0567546 -0.0490185 0.1870061 0.2508044 0.3005991 0.4140750 0.4226660 0.4957699 0.5003177 0.5009423 0.5096169 0.5099612 0.5360283 0.5442460 0.5513056 0.5567149 0.7225480 0.7391367 0.7919421 0.8248588 0.8500688 0.8733387 1.0478504 1.0523047 1.1465551 1.1658014 1.1791440 1.1955002 1.2981194 1.3247833 1.3497591 1.3624649 1.3889169 1.3981355 1.4341436 1.4578397 1.5115909 1.5252067 1.5464994 1.5714787 1.5981577 1.6202696 1.6701870 1.6705085 1.7107919 1.7171826 1.7455138 1.7736993 1.8169614 1.8257376 1.8553717 1.8930474 1.9013054 1.9640211 1.9655408 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.35023 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140889 -6.5140439 -6.5140390 -6.5119838 -6.5119824 -6.5116719 -6.5116715 -6.5045724 -6.5045699 -6.5045543 -6.5044884 -5.7619221 -5.7619194 -3.3037055 -3.3036998 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162657 -1.5158886 -1.5101842 -1.5101235 -1.5086535 -1.5079930 -1.5052220 -1.5047357 -1.5033962 -1.5033820 -1.5024534 -1.5022900 -1.5017714 -1.5015214 -1.5014894 -1.5011191 -1.4993165 -1.4986569 -1.4973138 -1.4965971 -0.2935789 -0.2240397 -0.0568214 -0.0490690 0.1868903 0.2511682 0.3001813 0.4143787 0.4222976 0.4958983 0.5002918 0.5009151 0.5096453 0.5099986 0.5359114 0.5442380 0.5513245 0.5567610 0.7223546 0.7390839 0.7916924 0.8253346 0.8505071 0.8736809 1.0477992 1.0522995 1.1464290 1.1658673 1.1793516 1.1956334 1.2972139 1.3246343 1.3497071 1.3625763 1.3886780 1.3983911 1.4337600 1.4581558 1.5118316 1.5248426 1.5460670 1.5720497 1.5976070 1.6193852 1.6698991 1.6707451 1.7111465 1.7166048 1.7450558 1.7736241 1.8165537 1.8263199 1.8560205 1.8937691 1.9017975 1.9642053 1.9661135 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34910 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5140889 -6.5140439 -6.5140390 -6.5119838 -6.5119824 -6.5116719 -6.5116715 -6.5045723 -6.5045699 -6.5045545 -6.5044882 -5.7619221 -5.7619194 -3.3037055 -3.3036998 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162668 -1.5158870 -1.5101846 -1.5101231 -1.5086557 -1.5079902 -1.5052241 -1.5047346 -1.5033956 -1.5033814 -1.5024551 -1.5022895 -1.5017734 -1.5015196 -1.5014916 -1.5011173 -1.4993190 -1.4986541 -1.4973164 -1.4965954 -0.2937693 -0.2237164 -0.0568883 -0.0491204 0.1867753 0.2515329 0.2997647 0.4146807 0.4219289 0.4960250 0.5002659 0.5008880 0.5096737 0.5100361 0.5357937 0.5442301 0.5513434 0.5568067 0.7221622 0.7390354 0.7914432 0.8258113 0.8509445 0.8740231 1.0477477 1.0522941 1.1463032 1.1659334 1.1795614 1.1957643 1.2963063 1.3244855 1.3496603 1.3626888 1.3884391 1.3986466 1.4333764 1.4584724 1.5120718 1.5244807 1.5456357 1.5726059 1.5970653 1.6185009 1.6692914 1.6713002 1.7114861 1.7160279 1.7445935 1.7735637 1.8161500 1.8269082 1.8566682 1.8944909 1.9022866 1.9643959 1.9666857 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2621.611 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34797 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140889 -6.5140439 -6.5140390 -6.5119838 -6.5119824 -6.5116719 -6.5116715 -6.5045723 -6.5045699 -6.5045547 -6.5044880 -5.7619221 -5.7619194 -3.3037056 -3.3036998 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162680 -1.5158855 -1.5101849 -1.5101227 -1.5086579 -1.5079874 -1.5052263 -1.5047335 -1.5033950 -1.5033809 -1.5024568 -1.5022891 -1.5017753 -1.5015178 -1.5014938 -1.5011155 -1.4993214 -1.4986513 -1.4973190 -1.4965937 -0.2939592 -0.2233928 -0.0569551 -0.0491727 0.1866611 0.2518983 0.2993493 0.4149810 0.4215599 0.4961498 0.5002401 0.5008609 0.5097020 0.5100736 0.5356751 0.5442221 0.5513624 0.5568521 0.7219707 0.7389912 0.7911946 0.8262892 0.8513811 0.8743653 1.0476958 1.0522887 1.1461777 1.1659998 1.1797732 1.1958928 1.2953967 1.3243366 1.3496185 1.3628023 1.3882001 1.3989019 1.4329930 1.4587896 1.5123114 1.5241210 1.5452053 1.5731459 1.5965339 1.6176169 1.6686854 1.6718525 1.7118105 1.7154520 1.7441270 1.7735188 1.8157502 1.8275025 1.8573148 1.8952128 1.9027726 1.9645930 1.9672573 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 694 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 694 4 allocate phsc 0.0 MB dimensions 694 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5570.923 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5570.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2785.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 1167.967 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34685 0.00000 MATRIX SIZE 694 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141056 -6.5140889 -6.5140439 -6.5140390 -6.5119837 -6.5119824 -6.5116719 -6.5116715 -6.5045723 -6.5045700 -6.5045549 -6.5044879 -5.7619221 -5.7619194 -3.3037056 -3.3036998 -3.2772275 -3.2772264 -3.2565223 -3.2565187 -1.5162691 -1.5158839 -1.5101853 -1.5101222 -1.5086601 -1.5079846 -1.5052284 -1.5047325 -1.5033944 -1.5033804 -1.5024585 -1.5022887 -1.5017773 -1.5015160 -1.5014959 -1.5011137 -1.4993238 -1.4986485 -1.4973215 -1.4965920 -0.2941485 -0.2230688 -0.0570220 -0.0492259 0.1865477 0.2522645 0.2989351 0.4152796 0.4211907 0.4962728 0.5002143 0.5008339 0.5097303 0.5101111 0.5355557 0.5442142 0.5513815 0.5568972 0.7217801 0.7389513 0.7909466 0.8267680 0.8518167 0.8747076 1.0476435 1.0522832 1.1460525 1.1660663 1.1799871 1.1960188 1.2944857 1.3241879 1.3495816 1.3629169 1.3879609 1.3991571 1.4326097 1.4591072 1.5125506 1.5237634 1.5447759 1.5736681 1.5960143 1.6167330 1.6680809 1.6724017 1.7121193 1.7148769 1.7436565 1.7734896 1.8153545 1.8281026 1.8579603 1.8959348 1.9032558 1.9647965 1.9678284 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.34572 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140903 -6.5140440 -6.5140425 -6.5119858 -6.5119848 -6.5116720 -6.5116718 -6.5045750 -6.5045701 -6.5045552 -6.5044908 -5.7619221 -5.7619195 -3.3037058 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162703 -1.5158874 -1.5101892 -1.5101269 -1.5086860 -1.5080337 -1.5052306 -1.5047367 -1.5033937 -1.5033806 -1.5024603 -1.5022932 -1.5018304 -1.5015161 -1.5015082 -1.5011776 -1.4993334 -1.4986647 -1.4973241 -1.4967046 -0.2943372 -0.2227445 -0.0570892 -0.0492805 0.1864345 0.2526316 0.2985221 0.4155747 0.4208193 0.4963874 0.5001863 0.5007929 0.5097491 0.5101445 0.5354352 0.5442059 0.5514006 0.5569418 0.7215904 0.7389157 0.7906982 0.8272446 0.8522502 0.8750499 1.0475828 1.0522776 1.1459263 1.1661321 1.1802023 1.1961419 1.2935639 1.3240392 1.3495408 1.3630316 1.3877211 1.3994119 1.4322232 1.4593875 1.5127879 1.5234022 1.5443453 1.5741695 1.5955065 1.6158453 1.6674752 1.6729477 1.7124112 1.7143011 1.7431664 1.7734722 1.8149160 1.8286797 1.8585479 1.8966383 1.9037159 1.9650067 1.9683956 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34459 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140902 -6.5140439 -6.5140425 -6.5119858 -6.5119848 -6.5116720 -6.5116718 -6.5045750 -6.5045702 -6.5045554 -6.5044906 -5.7619222 -5.7619194 -3.3037058 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162714 -1.5158859 -1.5101895 -1.5101265 -1.5086882 -1.5080311 -1.5052327 -1.5047357 -1.5033931 -1.5033801 -1.5024620 -1.5022928 -1.5018324 -1.5015143 -1.5015103 -1.5011760 -1.4993358 -1.4986619 -1.4973266 -1.4967031 -0.2945254 -0.2224197 -0.0571560 -0.0493356 0.1863227 0.2529994 0.2981104 0.4158699 0.4204496 0.4965066 0.5001607 0.5007659 0.5097773 0.5101819 0.5353141 0.5441980 0.5514199 0.5569862 0.7214016 0.7388845 0.7904515 0.8277255 0.8526841 0.8753922 1.0475299 1.0522720 1.1458017 1.1661989 1.1804204 1.1962626 1.2926506 1.3238907 1.3495131 1.3631481 1.3874818 1.3996666 1.4318402 1.4597061 1.5130261 1.5230489 1.5439177 1.5746503 1.5950164 1.6149622 1.6668740 1.6734907 1.7126879 1.7137279 1.7426885 1.7734756 1.8145288 1.8292904 1.8591905 1.8973605 1.9041937 1.9652234 1.9689657 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.34347 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140902 -6.5140439 -6.5140426 -6.5119858 -6.5119848 -6.5116720 -6.5116718 -6.5045750 -6.5045702 -6.5045556 -6.5044904 -5.7619222 -5.7619194 -3.3037059 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162726 -1.5158843 -1.5101898 -1.5101261 -1.5086904 -1.5080284 -1.5052349 -1.5047346 -1.5033924 -1.5033795 -1.5024638 -1.5022924 -1.5018343 -1.5015125 -1.5015124 -1.5011743 -1.4993382 -1.4986591 -1.4973292 -1.4967016 -0.2947129 -0.2220947 -0.0572229 -0.0493916 0.1862116 0.2533681 0.2976999 0.4161633 0.4200796 0.4966238 0.5001351 0.5007390 0.5098055 0.5102194 0.5351923 0.5441900 0.5514392 0.5570303 0.7212138 0.7388577 0.7902053 0.8282073 0.8531170 0.8757345 1.0474766 1.0522662 1.1456775 1.1662660 1.1806406 1.1963805 1.2917367 1.3237423 1.3494896 1.3632656 1.3872423 1.3999209 1.4314575 1.4600253 1.5132638 1.5226979 1.5434911 1.5751069 1.5945444 1.6140796 1.6662744 1.6740304 1.7129482 1.7131557 1.7422070 1.7734959 1.8141459 1.8299065 1.8598317 1.8980828 1.9046689 1.9654468 1.9695352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.34234 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140902 -6.5140439 -6.5140426 -6.5119858 -6.5119848 -6.5116720 -6.5116718 -6.5045749 -6.5045702 -6.5045558 -6.5044902 -5.7619222 -5.7619194 -3.3037059 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162737 -1.5158828 -1.5101902 -1.5101257 -1.5086926 -1.5080258 -1.5052370 -1.5047336 -1.5033918 -1.5033790 -1.5024655 -1.5022920 -1.5018363 -1.5015146 -1.5015107 -1.5011726 -1.4993406 -1.4986563 -1.4973317 -1.4967000 -0.2948999 -0.2217692 -0.0572897 -0.0494486 0.1861014 0.2537375 0.2972907 0.4164551 0.4197094 0.4967391 0.5001096 0.5007121 0.5098336 0.5102569 0.5350697 0.5441821 0.5514586 0.5570740 0.7210269 0.7388353 0.7899597 0.8286901 0.8535490 0.8760769 1.0474230 1.0522604 1.1455535 1.1663333 1.1808628 1.1964955 1.2908224 1.3235940 1.3494703 1.3633841 1.3870027 1.4001748 1.4310752 1.4603450 1.5135010 1.5223490 1.5430654 1.5755365 1.5940933 1.6131975 1.6656764 1.6745668 1.7125844 1.7131919 1.7417220 1.7735334 1.8137673 1.8305277 1.8604716 1.8988052 1.9051415 1.9656768 1.9701042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.34122 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140902 -6.5140439 -6.5140426 -6.5119858 -6.5119848 -6.5116720 -6.5116718 -6.5045749 -6.5045703 -6.5045560 -6.5044900 -5.7619222 -5.7619194 -3.3037059 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162748 -1.5158813 -1.5101905 -1.5101253 -1.5086948 -1.5080231 -1.5052391 -1.5047325 -1.5033911 -1.5033784 -1.5024672 -1.5022916 -1.5018383 -1.5015167 -1.5015090 -1.5011709 -1.4993430 -1.4986535 -1.4973343 -1.4966985 -0.2950863 -0.2214434 -0.0573566 -0.0495065 0.1859919 0.2541077 0.2968828 0.4167451 0.4193390 0.4968525 0.5000842 0.5006852 0.5098617 0.5102943 0.5349462 0.5441741 0.5514782 0.5571174 0.7208409 0.7388174 0.7897148 0.8291738 0.8539800 0.8764192 1.0473690 1.0522546 1.1454299 1.1664007 1.1810871 1.1966075 1.2899081 1.3234458 1.3494548 1.3635035 1.3867631 1.4004283 1.4306931 1.4606653 1.5137378 1.5220023 1.5426405 1.5759360 1.5936661 1.6123161 1.6650799 1.6750998 1.7120140 1.7134188 1.7412337 1.7735882 1.8133933 1.8311539 1.8611100 1.8995276 1.9056118 1.9659134 1.9706726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.34009 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140902 -6.5140439 -6.5140426 -6.5119858 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045703 -6.5045562 -6.5044898 -5.7619222 -5.7619194 -3.3037059 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162759 -1.5158797 -1.5101908 -1.5101249 -1.5086970 -1.5080204 -1.5052412 -1.5047315 -1.5033904 -1.5033779 -1.5024689 -1.5022912 -1.5018402 -1.5015188 -1.5015072 -1.5011693 -1.4993454 -1.4986508 -1.4973368 -1.4966970 -0.2952721 -0.2211173 -0.0574234 -0.0495653 0.1858832 0.2544787 0.2964761 0.4170335 0.4189683 0.4969639 0.5000589 0.5006583 0.5098898 0.5103318 0.5348221 0.5441662 0.5514978 0.5571604 0.7206558 0.7388040 0.7894705 0.8296584 0.8544101 0.8767616 1.0473147 1.0522486 1.1453067 1.1664682 1.1813136 1.1967163 1.2889941 1.3232978 1.3494432 1.3636239 1.3865233 1.4006813 1.4303115 1.4609861 1.5139741 1.5216578 1.5422165 1.5763019 1.5932662 1.6114353 1.6644851 1.6756293 1.7114446 1.7136288 1.7407422 1.7736607 1.8130239 1.8317849 1.8617469 1.9002502 1.9060797 1.9661566 1.9712404 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33896 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140901 -6.5140439 -6.5140426 -6.5119858 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045703 -6.5045563 -6.5044897 -5.7619222 -5.7619194 -3.3037059 -3.3037006 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162770 -1.5158782 -1.5101911 -1.5101245 -1.5086991 -1.5080178 -1.5052433 -1.5047305 -1.5033898 -1.5033774 -1.5024706 -1.5022908 -1.5018422 -1.5015209 -1.5015054 -1.5011676 -1.4993478 -1.4986480 -1.4973393 -1.4966955 -0.2954573 -0.2207908 -0.0574902 -0.0496251 0.1857752 0.2548505 0.2960707 0.4173201 0.4185974 0.4970732 0.5000336 0.5006315 0.5099178 0.5103693 0.5346971 0.5441583 0.5515174 0.5572031 0.7204717 0.7387951 0.7892268 0.8301439 0.8548392 0.8771039 1.0472600 1.0522426 1.1451837 1.1665360 1.1815421 1.1968219 1.2880805 1.3231499 1.3494352 1.3637452 1.3862834 1.4009337 1.4299303 1.4613074 1.5142100 1.5213154 1.5417933 1.5766305 1.5928974 1.6105552 1.6638919 1.6761551 1.7108762 1.7138218 1.7402476 1.7737510 1.8126592 1.8324207 1.8623823 1.9009728 1.9065454 1.9664065 1.9718077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33784 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140901 -6.5140439 -6.5140426 -6.5119858 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045704 -6.5045565 -6.5044895 -5.7619222 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162781 -1.5158766 -1.5101915 -1.5101241 -1.5087013 -1.5080151 -1.5052454 -1.5047294 -1.5033891 -1.5033768 -1.5024723 -1.5022904 -1.5018441 -1.5015230 -1.5015036 -1.5011659 -1.4993501 -1.4986452 -1.4973418 -1.4966940 -0.2956420 -0.2204639 -0.0575569 -0.0496858 0.1856680 0.2552231 0.2956666 0.4176050 0.4182263 0.4971806 0.5000084 0.5006048 0.5099458 0.5104068 0.5345715 0.5441504 0.5515372 0.5572453 0.7202884 0.7387907 0.7889837 0.8306303 0.8552674 0.8774462 1.0472050 1.0522365 1.1450611 1.1666039 1.1817726 1.1969241 1.2871677 1.3230022 1.3494308 1.3638674 1.3860434 1.4011854 1.4295496 1.4616293 1.5144454 1.5209753 1.5413709 1.5769177 1.5925637 1.6096760 1.6633003 1.6766773 1.7103087 1.7139976 1.7397501 1.7738592 1.8122992 1.8330611 1.8630162 1.9016955 1.9070091 1.9666630 1.9723744 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33671 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140901 -6.5140439 -6.5140426 -6.5119858 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045704 -6.5045567 -6.5044893 -5.7619222 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162792 -1.5158751 -1.5101918 -1.5101237 -1.5087035 -1.5080125 -1.5052476 -1.5047284 -1.5033884 -1.5033763 -1.5024741 -1.5022900 -1.5018461 -1.5015251 -1.5015018 -1.5011643 -1.4993525 -1.4986424 -1.4973444 -1.4966925 -0.2958260 -0.2201367 -0.0576237 -0.0497475 0.1855615 0.2555965 0.2952639 0.4178550 0.4178882 0.4972859 0.4999832 0.5005781 0.5099737 0.5104442 0.5344451 0.5441424 0.5515570 0.5572872 0.7201061 0.7387908 0.7887412 0.8311176 0.8556945 0.8777886 1.0471496 1.0522304 1.1449389 1.1666719 1.1820053 1.1970228 1.2862560 1.3228548 1.3494297 1.3639905 1.3858033 1.4014364 1.4291694 1.4619517 1.5146804 1.5206373 1.5409493 1.5771594 1.5922691 1.6087976 1.6627103 1.6771956 1.7097422 1.7141563 1.7392496 1.7739856 1.8119441 1.8337059 1.8636484 1.9024182 1.9074709 1.9669261 1.9729405 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33559 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140901 -6.5140439 -6.5140427 -6.5119857 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045704 -6.5045569 -6.5044891 -5.7619222 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565226 -3.2565193 -1.5162803 -1.5158736 -1.5101921 -1.5101233 -1.5087056 -1.5080098 -1.5052497 -1.5047274 -1.5033877 -1.5033757 -1.5024758 -1.5022896 -1.5018480 -1.5015272 -1.5015000 -1.5011626 -1.4993548 -1.4986397 -1.4973469 -1.4966910 -0.2960095 -0.2198091 -0.0576904 -0.0498101 0.1854558 0.2559707 0.2948625 0.4174835 0.4181697 0.4973891 0.4999582 0.5005514 0.5100016 0.5104817 0.5343180 0.5441345 0.5515769 0.5573288 0.7199247 0.7387956 0.7884993 0.8316056 0.8561206 0.8781309 1.0470939 1.0522241 1.1448170 1.1667401 1.1822401 1.1971179 1.2853456 1.3227074 1.3494320 1.3641146 1.3855631 1.4016867 1.4287899 1.4622747 1.5149150 1.5203016 1.5405285 1.5773514 1.5920178 1.6079202 1.6621218 1.6777101 1.7091766 1.7142978 1.7387465 1.7741300 1.8115940 1.8343551 1.8642789 1.9031410 1.9079308 1.9671958 1.9735060 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33446 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140901 -6.5140439 -6.5140427 -6.5119857 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045704 -6.5045571 -6.5044889 -5.7619222 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565227 -3.2565193 -1.5162814 -1.5158720 -1.5101924 -1.5101229 -1.5087078 -1.5080071 -1.5052518 -1.5047264 -1.5033870 -1.5033752 -1.5024775 -1.5022892 -1.5018499 -1.5015293 -1.5014983 -1.5011610 -1.4993572 -1.4986369 -1.4973494 -1.4966895 -0.2961924 -0.2194812 -0.0577572 -0.0498736 0.1853509 0.2563456 0.2944624 0.4171118 0.4184495 0.4974902 0.4999332 0.5005248 0.5100294 0.5105191 0.5341903 0.5441266 0.5515969 0.5573699 0.7197442 0.7388049 0.7882581 0.8320945 0.8565457 0.8784732 1.0470378 1.0522179 1.1446954 1.1668084 1.1824769 1.1972092 1.2844368 1.3225603 1.3494373 1.3642395 1.3853228 1.4019360 1.4284112 1.4625981 1.5151491 1.5199680 1.5401085 1.5774901 1.5918132 1.6070437 1.6615350 1.6782206 1.7086120 1.7144223 1.7382406 1.7742926 1.8112489 1.8350085 1.8649077 1.9038639 1.9083892 1.9674720 1.9740709 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.33333 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140900 -6.5140439 -6.5140427 -6.5119857 -6.5119849 -6.5116720 -6.5116718 -6.5045749 -6.5045705 -6.5045573 -6.5044888 -5.7619222 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565227 -3.2565193 -1.5162825 -1.5158705 -1.5101927 -1.5101225 -1.5087099 -1.5080045 -1.5052539 -1.5047254 -1.5033863 -1.5033746 -1.5024792 -1.5022888 -1.5018519 -1.5015314 -1.5014965 -1.5011593 -1.4993595 -1.4986341 -1.4973519 -1.4966880 -0.2963747 -0.2191529 -0.0578238 -0.0499381 0.1852466 0.2567213 0.2940636 0.4167400 0.4187276 0.4975892 0.4999082 0.5004982 0.5100572 0.5105566 0.5340619 0.5441187 0.5516169 0.5574107 0.7195647 0.7388189 0.7880175 0.8325842 0.8569698 0.8788155 1.0469814 1.0522115 1.1445742 1.1668768 1.1827158 1.1972965 1.2835298 1.3224135 1.3494457 1.3643653 1.3850824 1.4021844 1.4280331 1.4629221 1.5153828 1.5196367 1.5396892 1.5775725 1.5916584 1.6061683 1.6609497 1.6787269 1.7080483 1.7145298 1.7377323 1.7744734 1.8109090 1.8356660 1.8655348 1.9045868 1.9088461 1.9677546 1.9746352 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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= 0.00000 0.33221 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140900 -6.5140439 -6.5140427 -6.5119857 -6.5119850 -6.5116720 -6.5116718 -6.5045749 -6.5045705 -6.5045575 -6.5044886 -5.7619223 -5.7619194 -3.3037060 -3.3037005 -3.2772280 -3.2772264 -3.2565227 -3.2565193 -1.5162836 -1.5158689 -1.5101930 -1.5101221 -1.5087120 -1.5080018 -1.5052560 -1.5047244 -1.5033856 -1.5033741 -1.5024810 -1.5022885 -1.5018538 -1.5015335 -1.5014947 -1.5011577 -1.4993619 -1.4986313 -1.4973544 -1.4966865 -0.2965564 -0.2188243 -0.0578905 -0.0500036 0.1851431 0.2570978 0.2936663 0.4163679 0.4190039 0.4976860 0.4998834 0.5004716 0.5100850 0.5105940 0.5339328 0.5441109 0.5516370 0.5574511 0.7193860 0.7388375 0.7877775 0.8330747 0.8573928 0.8791578 1.0469246 1.0522051 1.1444533 1.1669454 1.1829569 1.1973797 1.2826250 1.3222668 1.3494570 1.3644919 1.3848419 1.4024318 1.4276560 1.4632467 1.5156160 1.5193075 1.5392706 1.5775965 1.5915554 1.6052939 1.6603660 1.6792291 1.7074857 1.7146204 1.7372215 1.7746723 1.8105744 1.8363276 1.8661600 1.9053097 1.9093016 1.9680437 1.9751990 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.33108 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140900 -6.5140438 -6.5140427 -6.5119857 -6.5119850 -6.5116720 -6.5116718 -6.5045749 -6.5045705 -6.5045577 -6.5044884 -5.7619223 -5.7619193 -3.3037061 -3.3037005 -3.2772280 -3.2772264 -3.2565227 -3.2565193 -1.5162846 -1.5158674 -1.5101934 -1.5101217 -1.5087142 -1.5079992 -1.5052581 -1.5047234 -1.5033849 -1.5033735 -1.5024827 -1.5022881 -1.5018557 -1.5015355 -1.5014930 -1.5011560 -1.4993642 -1.4986286 -1.4973569 -1.4966850 -0.2967376 -0.2184954 -0.0579571 -0.0500700 0.1850404 0.2574751 0.2932703 0.4159957 0.4192786 0.4977807 0.4998586 0.5004451 0.5101127 0.5106314 0.5338031 0.5441030 0.5516572 0.5574910 0.7192083 0.7388607 0.7875381 0.8335660 0.8578148 0.8795000 1.0468675 1.0521986 1.1443328 1.1670140 1.1832000 1.1974587 1.2817226 1.3221204 1.3494712 1.3646195 1.3846013 1.4026780 1.4272798 1.4635717 1.5158488 1.5189805 1.5388527 1.5775613 1.5915049 1.6044208 1.6597839 1.6797271 1.7069240 1.7146943 1.7367083 1.7748892 1.8102451 1.8369930 1.8667834 1.9060327 1.9097559 1.9683392 1.9757621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32995 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140900 -6.5140438 -6.5140427 -6.5119857 -6.5119850 -6.5116720 -6.5116718 -6.5045749 -6.5045706 -6.5045579 -6.5044882 -5.7619223 -5.7619193 -3.3037061 -3.3037004 -3.2772280 -3.2772264 -3.2565227 -3.2565193 -1.5162857 -1.5158658 -1.5101937 -1.5101213 -1.5087163 -1.5079965 -1.5052603 -1.5047224 -1.5033842 -1.5033729 -1.5024844 -1.5022877 -1.5018576 -1.5015376 -1.5014912 -1.5011544 -1.4993665 -1.4986258 -1.4973594 -1.4966836 -0.2969181 -0.2181661 -0.0580237 -0.0501374 0.1849383 0.2578531 0.2928757 0.4156233 0.4195515 0.4978731 0.4998338 0.5004187 0.5101404 0.5106688 0.5336728 0.5440951 0.5516774 0.5575306 0.7190314 0.7388887 0.7872994 0.8340579 0.8582357 0.8798422 1.0468100 1.0521921 1.1442127 1.1670828 1.1834452 1.1975333 1.2808229 1.3219742 1.3494881 1.3647478 1.3843606 1.4029230 1.4269047 1.4638973 1.5160813 1.5186558 1.5384355 1.5774674 1.5915064 1.6035489 1.6592033 1.6802206 1.7063633 1.7147517 1.7361929 1.7751240 1.8099213 1.8376622 1.8674050 1.9067557 1.9102092 1.9686409 1.9763246 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32883 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140899 -6.5140438 -6.5140427 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045698 -6.5045576 -6.5044863 -5.7619223 -5.7619193 -3.3037061 -3.3037004 -3.2772280 -3.2772250 -3.2565226 -3.2565192 -1.5162707 -1.5158639 -1.5101730 -1.5101203 -1.5087184 -1.5079939 -1.5052624 -1.5047214 -1.5033646 -1.5033202 -1.5024851 -1.5022873 -1.5018594 -1.5015397 -1.5014894 -1.5011527 -1.4993547 -1.4985501 -1.4973589 -1.4966673 -0.2970979 -0.2178364 -0.0580881 -0.0502054 0.1848370 0.2582327 0.2924835 0.4152517 0.4198235 0.4979656 0.4998092 0.5003923 0.5101681 0.5107062 0.5335447 0.5440878 0.5516978 0.5575806 0.7188564 0.7389220 0.7870613 0.8345508 0.8586575 0.8801844 1.0467522 1.0521854 1.1440993 1.1671574 1.1836931 1.1976039 1.2799345 1.3218286 1.3495112 1.3648784 1.3841198 1.4031786 1.4265398 1.4642235 1.5163404 1.5183333 1.5380299 1.5773167 1.5915583 1.6026847 1.6586427 1.6807096 1.7058035 1.7147947 1.7356757 1.7753860 1.8096030 1.8384187 1.8681856 1.9074788 1.9106789 1.9689491 1.9768864 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32770 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140899 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045698 -6.5045578 -6.5044861 -5.7619223 -5.7619193 -3.3037061 -3.3037004 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162717 -1.5158623 -1.5101733 -1.5101199 -1.5087205 -1.5079912 -1.5052645 -1.5047204 -1.5033641 -1.5033195 -1.5024869 -1.5022869 -1.5018613 -1.5015417 -1.5014877 -1.5011511 -1.4993570 -1.4985475 -1.4973614 -1.4966657 -0.2972773 -0.2175064 -0.0581546 -0.0502747 0.1847363 0.2586123 0.2920917 0.4148790 0.4200930 0.4980536 0.4997846 0.5003659 0.5101956 0.5107436 0.5334132 0.5440800 0.5517181 0.5576194 0.7186814 0.7389594 0.7868238 0.8350442 0.8590762 0.8805266 1.0466940 1.0521788 1.1439799 1.1672264 1.1839425 1.1976691 1.2790410 1.3216830 1.3495333 1.3650085 1.3838788 1.4034205 1.4261673 1.4645501 1.5165720 1.5180129 1.5376139 1.5771119 1.5916571 1.6018154 1.6580653 1.6811940 1.7052448 1.7148200 1.7351560 1.7756558 1.8092904 1.8390955 1.8688045 1.9082018 1.9111300 1.9692632 1.9774477 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32658 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140899 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045699 -6.5045580 -6.5044860 -5.7619223 -5.7619193 -3.3037061 -3.3037004 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162728 -1.5158608 -1.5101736 -1.5101195 -1.5087226 -1.5079886 -1.5052666 -1.5047194 -1.5033635 -1.5033187 -1.5024886 -1.5022865 -1.5018632 -1.5015438 -1.5014859 -1.5011494 -1.4993594 -1.4985449 -1.4973638 -1.4966642 -0.2974561 -0.2171761 -0.0582211 -0.0503450 0.1846364 0.2589927 0.2917014 0.4145061 0.4203608 0.4981392 0.4997601 0.5003396 0.5102232 0.5107810 0.5332812 0.5440721 0.5517386 0.5576577 0.7185073 0.7390015 0.7865870 0.8355383 0.8594939 0.8808687 1.0466355 1.0521720 1.1438609 1.1672955 1.1841939 1.1977293 1.2781510 1.3215376 1.3495578 1.3651393 1.3836378 1.4036609 1.4257962 1.4648773 1.5168032 1.5176948 1.5371986 1.5768568 1.5917993 1.6009474 1.6574895 1.6816738 1.7046870 1.7148296 1.7346342 1.7759429 1.8089836 1.8397759 1.8694213 1.9089249 1.9115805 1.9695834 1.9780083 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32545 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140899 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045699 -6.5045582 -6.5044858 -5.7619223 -5.7619193 -3.3037061 -3.3037004 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162739 -1.5158592 -1.5101739 -1.5101191 -1.5087247 -1.5079859 -1.5052687 -1.5047184 -1.5033630 -1.5033180 -1.5024904 -1.5022861 -1.5018651 -1.5015458 -1.5014841 -1.5011478 -1.4993617 -1.4985423 -1.4973663 -1.4966627 -0.2976343 -0.2168454 -0.0582875 -0.0504162 0.1845372 0.2593738 0.2913124 0.4141330 0.4206269 0.4982226 0.4997357 0.5003133 0.5102507 0.5108184 0.5331488 0.5440643 0.5517590 0.5576957 0.7183341 0.7390483 0.7863507 0.8360331 0.8599104 0.8812107 1.0465766 1.0521653 1.1437422 1.1673647 1.1844475 1.1977844 1.2772647 1.3213924 1.3495848 1.3652710 1.3833967 1.4038994 1.4254266 1.4652050 1.5170339 1.5173789 1.5367839 1.5765557 1.5919805 1.6000809 1.6569153 1.6821487 1.7041302 1.7148237 1.7341106 1.7762470 1.8086827 1.8404596 1.8700361 1.9096479 1.9120307 1.9699097 1.9785682 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32432 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140899 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045699 -6.5045583 -6.5044856 -5.7619223 -5.7619193 -3.3037062 -3.3037004 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162749 -1.5158577 -1.5101742 -1.5101187 -1.5087268 -1.5079833 -1.5052708 -1.5047174 -1.5033624 -1.5033173 -1.5024921 -1.5022857 -1.5018669 -1.5015479 -1.5014824 -1.5011461 -1.4993640 -1.4985397 -1.4973688 -1.4966611 -0.2978119 -0.2165144 -0.0583539 -0.0504885 0.1844386 0.2597557 0.2909249 0.4137599 0.4208913 0.4983035 0.4997113 0.5002871 0.5102781 0.5108557 0.5330158 0.5440565 0.5517796 0.5577332 0.7181618 0.7390999 0.7861152 0.8365285 0.8603258 0.8815528 1.0465174 1.0521584 1.1436239 1.1674340 1.1847031 1.1978342 1.2763826 1.3212476 1.3496140 1.3654035 1.3831555 1.4041361 1.4250587 1.4655333 1.5170652 1.5172643 1.5363697 1.5762131 1.5921962 1.5992159 1.6563426 1.6826187 1.7035744 1.7148029 1.7335850 1.7765679 1.8083878 1.8411467 1.8706488 1.9103710 1.9124806 1.9702418 1.9791275 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32320 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140898 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045729 -6.5045700 -6.5045585 -6.5044854 -5.7619223 -5.7619193 -3.3037062 -3.3037004 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162760 -1.5158561 -1.5101745 -1.5101183 -1.5087289 -1.5079806 -1.5052729 -1.5047164 -1.5033619 -1.5033165 -1.5024939 -1.5022853 -1.5018688 -1.5015499 -1.5014806 -1.5011445 -1.4993664 -1.4985372 -1.4973712 -1.4966596 -0.2979889 -0.2161831 -0.0584202 -0.0505617 0.1843408 0.2601384 0.2905389 0.4133866 0.4211540 0.4983821 0.4996870 0.5002609 0.5103055 0.5108931 0.5328824 0.5440487 0.5518002 0.5577704 0.7179904 0.7391563 0.7858802 0.8370246 0.8607401 0.8818947 1.0464578 1.0521515 1.1435060 1.1675034 1.1849609 1.1978784 1.2755047 1.3211031 1.3496456 1.3655367 1.3829141 1.4043706 1.4246926 1.4658620 1.5167537 1.5174942 1.5359562 1.5758334 1.5924418 1.5983525 1.6557715 1.6830836 1.7030196 1.7147675 1.7330577 1.7769053 1.8080989 1.8418370 1.8712595 1.9110940 1.9129306 1.9705799 1.9796862 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32207 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140898 -6.5140438 -6.5140428 -6.5119849 -6.5119844 -6.5116717 -6.5116696 -6.5045730 -6.5045700 -6.5045587 -6.5044852 -5.7619223 -5.7619193 -3.3037062 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162770 -1.5158546 -1.5101748 -1.5101179 -1.5087309 -1.5079780 -1.5052750 -1.5047155 -1.5033613 -1.5033158 -1.5024957 -1.5022849 -1.5018706 -1.5015520 -1.5014789 -1.5011429 -1.4993687 -1.4985346 -1.4973737 -1.4966581 -0.2981654 -0.2158514 -0.0584865 -0.0506359 0.1842436 0.2605218 0.2901543 0.4130131 0.4214150 0.4984583 0.4996628 0.5002348 0.5103329 0.5109304 0.5327486 0.5440409 0.5518208 0.5578071 0.7178200 0.7392175 0.7856459 0.8375213 0.8611532 0.8822367 1.0463978 1.0521445 1.1433885 1.1675729 1.1852207 1.1979168 1.2746315 1.3209588 1.3496792 1.3656708 1.3826727 1.4046029 1.4243286 1.4661913 1.5164444 1.5177238 1.5355431 1.5754208 1.5927131 1.5974908 1.6552021 1.6835434 1.7024658 1.7147178 1.7325287 1.7772587 1.8078163 1.8425305 1.8718679 1.9118171 1.9133806 1.9709236 1.9802442 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.32095 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140898 -6.5140438 -6.5140428 -6.5119850 -6.5119844 -6.5116717 -6.5116696 -6.5045730 -6.5045700 -6.5045588 -6.5044851 -5.7619223 -5.7619193 -3.3037062 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162781 -1.5158530 -1.5101751 -1.5101175 -1.5087330 -1.5079753 -1.5052771 -1.5047145 -1.5033608 -1.5033150 -1.5024974 -1.5022845 -1.5018724 -1.5015540 -1.5014771 -1.5011413 -1.4993710 -1.4985320 -1.4973761 -1.4966566 -0.2983412 -0.2155195 -0.0585528 -0.0507110 0.1841470 0.2609060 0.2897712 0.4126396 0.4216742 0.4985320 0.4996386 0.5002087 0.5103602 0.5109677 0.5326143 0.5440331 0.5518415 0.5578434 0.7176504 0.7392835 0.7854123 0.8380186 0.8615652 0.8825785 1.0463375 1.0521375 1.1432713 1.1676424 1.1854826 1.1979492 1.2737633 1.3208149 1.3497150 1.3658056 1.3824312 1.4048327 1.4239669 1.4665211 1.5161374 1.5179530 1.5351306 1.5749794 1.5930061 1.5966307 1.6546341 1.6839980 1.7019131 1.7146543 1.7319980 1.7776279 1.8075400 1.8432271 1.8724743 1.9125401 1.9138310 1.9712731 1.9808015 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31982 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140898 -6.5140438 -6.5140428 -6.5119850 -6.5119844 -6.5116717 -6.5116696 -6.5045730 -6.5045700 -6.5045590 -6.5044849 -5.7619224 -5.7619192 -3.3037062 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162791 -1.5158515 -1.5101754 -1.5101171 -1.5087351 -1.5079727 -1.5052792 -1.5047135 -1.5033602 -1.5033142 -1.5024992 -1.5022842 -1.5018743 -1.5015560 -1.5014754 -1.5011396 -1.4993733 -1.4985294 -1.4973785 -1.4966551 -0.2985165 -0.2151871 -0.0586190 -0.0507871 0.1840512 0.2612909 0.2893896 0.4122659 0.4219318 0.4986032 0.4996145 0.5001826 0.5103874 0.5110049 0.5324797 0.5440254 0.5518622 0.5578793 0.7174817 0.7393543 0.7851792 0.8385165 0.8619760 0.8829203 1.0462769 1.0521304 1.1431546 1.1677120 1.1857466 1.1979754 1.2729003 1.3206713 1.3497529 1.3659412 1.3821896 1.4050597 1.4236076 1.4668515 1.5158325 1.5181818 1.5347186 1.5745126 1.5933172 1.5957724 1.6540678 1.6844472 1.7013613 1.7145775 1.7314657 1.7780125 1.8072702 1.8439268 1.8730784 1.9132631 1.9142818 1.9716281 1.9813582 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31869 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140897 -6.5140437 -6.5140429 -6.5119850 -6.5119844 -6.5116717 -6.5116696 -6.5045730 -6.5045701 -6.5045591 -6.5044847 -5.7619224 -5.7619192 -3.3037062 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162802 -1.5158499 -1.5101757 -1.5101167 -1.5087371 -1.5079700 -1.5052814 -1.5047126 -1.5033597 -1.5033135 -1.5025009 -1.5022838 -1.5018761 -1.5015580 -1.5014736 -1.5011380 -1.4993756 -1.4985269 -1.4973810 -1.4966536 -0.2986912 -0.2148545 -0.0586851 -0.0508643 0.1839560 0.2616766 0.2890094 0.4118922 0.4221876 0.4986719 0.4995905 0.5001567 0.5104147 0.5110422 0.5323448 0.5440176 0.5518830 0.5579147 0.7173139 0.7394299 0.7849468 0.8390150 0.8623857 0.8832620 1.0462159 1.0521233 1.1430382 1.1677817 1.1860128 1.1979952 1.2720428 1.3205281 1.3497927 1.3660775 1.3819479 1.4052838 1.4232510 1.4671823 1.5155299 1.5184101 1.5343071 1.5740235 1.5936431 1.5949159 1.6535031 1.6848909 1.7008105 1.7144877 1.7309319 1.7784121 1.8070069 1.8446294 1.8736803 1.9139861 1.9147333 1.9719885 1.9819142 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31757 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140897 -6.5140437 -6.5140429 -6.5119850 -6.5119843 -6.5116717 -6.5116696 -6.5045730 -6.5045701 -6.5045593 -6.5044845 -5.7619224 -5.7619192 -3.3037063 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162812 -1.5158484 -1.5101760 -1.5101163 -1.5087392 -1.5079674 -1.5052835 -1.5047116 -1.5033591 -1.5033127 -1.5025027 -1.5022834 -1.5018779 -1.5015601 -1.5014719 -1.5011364 -1.4993778 -1.4985243 -1.4973834 -1.4966521 -0.2988653 -0.2145215 -0.0587512 -0.0509424 0.1838615 0.2620631 0.2886308 0.4115183 0.4224417 0.4987380 0.4995666 0.5001307 0.5104418 0.5110794 0.5322096 0.5440099 0.5519039 0.5579497 0.7171470 0.7395104 0.7847151 0.8395141 0.8627941 0.8836037 1.0461545 1.0521161 1.1429222 1.1678514 1.1862810 1.1980083 1.2711912 1.3203852 1.3498344 1.3662146 1.3817062 1.4055046 1.4228974 1.4675137 1.5152295 1.5186381 1.5338961 1.5735149 1.5939811 1.5940613 1.6529399 1.6853290 1.7002608 1.7143855 1.7303967 1.7788263 1.8067502 1.8453349 1.8742800 1.9147090 1.9151856 1.9723543 1.9824695 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 97 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= 0.00000 0.31644 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140897 -6.5140437 -6.5140429 -6.5119850 -6.5119843 -6.5116717 -6.5116696 -6.5045730 -6.5045701 -6.5045595 -6.5044844 -5.7619224 -5.7619192 -3.3037063 -3.3037003 -3.2772280 -3.2772250 -3.2565227 -3.2565192 -1.5162822 -1.5158468 -1.5101763 -1.5101159 -1.5087412 -1.5079647 -1.5052856 -1.5047107 -1.5033585 -1.5033119 -1.5025045 -1.5022830 -1.5018797 -1.5015621 -1.5014701 -1.5011348 -1.4993801 -1.4985217 -1.4973858 -1.4966506 -0.2990388 -0.2141883 -0.0588172 -0.0510215 0.1837676 0.2624503 0.2882538 0.4111443 0.4226942 0.4988015 0.4995428 0.5001049 0.5104689 0.5111166 0.5320741 0.5440022 0.5519248 0.5579844 0.7169810 0.7395957 0.7844840 0.8400136 0.8632014 0.8839453 1.0460928 1.0521089 1.1428067 1.1679212 1.1865513 1.1980144 1.2703457 1.3202426 1.3498780 1.3663524 1.3814643 1.4057218 1.4225472 1.4678456 1.5149313 1.5188658 1.5334855 1.5729891 1.5932086 1.5943288 1.6523783 1.6857614 1.6997121 1.7142714 1.7298600 1.7792546 1.8065004 1.8460432 1.8748775 1.9154319 1.9156389 1.9727253 1.9830241 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 97 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31532 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140903 -6.5140485 -6.5140455 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045731 -6.5045701 -6.5045598 -6.5044842 -5.7619224 -5.7619193 -3.3037064 -3.3037008 -3.2772280 -3.2772252 -3.2565227 -3.2565193 -1.5162852 -1.5158706 -1.5102031 -1.5101744 -1.5087984 -1.5080154 -1.5052900 -1.5047142 -1.5033582 -1.5033153 -1.5025082 -1.5022864 -1.5018833 -1.5015662 -1.5014737 -1.5011420 -1.4993838 -1.4985196 -1.4973963 -1.4966509 -0.2992117 -0.2138547 -0.0588833 -0.0511016 0.1836743 0.2628382 0.2878772 0.4107703 0.4229429 0.4988611 0.4995177 0.5000715 0.5104861 0.5111530 0.5319367 0.5439870 0.5519454 0.5580181 0.7168149 0.7396856 0.7842536 0.8405136 0.8636027 0.8842868 1.0460306 1.0521013 1.1426880 1.1679893 1.1868227 1.1980132 1.2695058 1.3200824 1.3499234 1.3664890 1.3812125 1.4059089 1.4221659 1.4681753 1.5146352 1.5190346 1.5330646 1.5724424 1.5923460 1.5946821 1.6518180 1.6861800 1.6991539 1.7141283 1.7293146 1.7796962 1.8062525 1.8467346 1.8754341 1.9160877 1.9161515 1.9730988 1.9835695 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31419 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140903 -6.5140485 -6.5140455 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045731 -6.5045702 -6.5045599 -6.5044841 -5.7619224 -5.7619193 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565227 -3.2565193 -1.5162862 -1.5158691 -1.5102033 -1.5101741 -1.5088005 -1.5080127 -1.5052922 -1.5047132 -1.5033576 -1.5033145 -1.5025100 -1.5022860 -1.5018851 -1.5015681 -1.5014720 -1.5011404 -1.4993861 -1.4985171 -1.4973987 -1.4966494 -0.2993840 -0.2135208 -0.0589492 -0.0511826 0.1835817 0.2632269 0.2875032 0.4103961 0.4231919 0.4989194 0.4994940 0.5000457 0.5105131 0.5111902 0.5318008 0.5439793 0.5519664 0.5580519 0.7166507 0.7397806 0.7840238 0.8410142 0.8640075 0.8846282 1.0459682 1.0520939 1.1425733 1.1680592 1.1870972 1.1980045 1.2686737 1.3199406 1.3499706 1.3666282 1.3809705 1.4061172 1.4218241 1.4685082 1.5143415 1.5192614 1.5326547 1.5718884 1.5914974 1.5950427 1.6512596 1.6866005 1.6986073 1.7139917 1.7287752 1.7801517 1.8060167 1.8474484 1.8760271 1.9165435 1.9168742 1.9734800 1.9841227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31306 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140902 -6.5140485 -6.5140455 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045731 -6.5045702 -6.5045601 -6.5044839 -5.7619224 -5.7619193 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565227 -3.2565193 -1.5162872 -1.5158677 -1.5102036 -1.5101739 -1.5088025 -1.5080100 -1.5052943 -1.5047123 -1.5033570 -1.5033137 -1.5025117 -1.5022857 -1.5018869 -1.5015701 -1.5014703 -1.5011387 -1.4993884 -1.4985145 -1.4974011 -1.4966479 -0.2995557 -0.2131865 -0.0590150 -0.0512647 0.1834897 0.2636164 0.2871308 0.4100219 0.4234393 0.4989749 0.4994703 0.5000200 0.5105401 0.5112274 0.5316647 0.5439716 0.5519874 0.5580852 0.7164874 0.7398805 0.7837946 0.8415153 0.8644112 0.8849696 1.0459054 1.0520865 1.1424589 1.1681291 1.1873738 1.1979882 1.2678488 1.3197992 1.3500194 1.3667681 1.3807284 1.4063208 1.4214868 1.4688416 1.5140499 1.5194879 1.5322451 1.5713227 1.5906509 1.5954073 1.6507027 1.6870149 1.6980617 1.7138446 1.7282346 1.7806201 1.8057880 1.8481649 1.8766179 1.9170006 1.9175969 1.9738662 1.9846752 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.31194 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140902 -6.5140485 -6.5140455 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045732 -6.5045702 -6.5045602 -6.5044837 -5.7619224 -5.7619192 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565227 -3.2565193 -1.5162882 -1.5158662 -1.5102039 -1.5101736 -1.5088046 -1.5080074 -1.5052965 -1.5047114 -1.5033565 -1.5033130 -1.5025135 -1.5022853 -1.5018887 -1.5015721 -1.5014686 -1.5011371 -1.4993906 -1.4985119 -1.4974035 -1.4966465 -0.2997269 -0.2128519 -0.0590808 -0.0513477 0.1833984 0.2640066 0.2867599 0.4096476 0.4236849 0.4990276 0.4994467 0.4999944 0.5105670 0.5112645 0.5315285 0.5439639 0.5520085 0.5581181 0.7163249 0.7399854 0.7835661 0.8420169 0.8648135 0.8853109 1.0458422 1.0520791 1.1423449 1.1681990 1.1876525 1.1979637 1.2670313 1.3196581 1.3500699 1.3669088 1.3804862 1.4065190 1.4211545 1.4691756 1.5137606 1.5197139 1.5318359 1.5707466 1.5898066 1.5957745 1.6501475 1.6874232 1.6975172 1.7136875 1.7276927 1.7811009 1.8055666 1.8488839 1.8772064 1.9174594 1.9183196 1.9742571 1.9852269 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.31081 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140902 -6.5140485 -6.5140456 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045732 -6.5045703 -6.5045604 -6.5044835 -5.7619224 -5.7619192 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565228 -3.2565193 -1.5162892 -1.5158647 -1.5102042 -1.5101733 -1.5088066 -1.5080047 -1.5052986 -1.5047104 -1.5033559 -1.5033122 -1.5025153 -1.5022849 -1.5018905 -1.5015741 -1.5014668 -1.5011354 -1.4993929 -1.4985094 -1.4974059 -1.4966450 -0.2998974 -0.2125171 -0.0591465 -0.0514318 0.1833076 0.2643975 0.2863906 0.4092733 0.4239289 0.4990776 0.4994233 0.4999688 0.5105938 0.5113016 0.5313923 0.5439562 0.5520296 0.5581506 0.7161633 0.7400951 0.7833383 0.8425189 0.8652147 0.8856520 1.0457787 1.0520716 1.1422313 1.1682690 1.1879333 1.1979309 1.2662217 1.3195175 1.3501220 1.3670501 1.3802440 1.4067114 1.4208278 1.4695100 1.5134736 1.5199396 1.5314270 1.5701613 1.5889644 1.5961431 1.6495938 1.6878252 1.6969736 1.7135209 1.7271498 1.7815938 1.8053525 1.8496054 1.8777926 1.9179200 1.9190421 1.9746528 1.9857780 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30968 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140902 -6.5140485 -6.5140456 -6.5119863 -6.5119853 -6.5116718 -6.5116696 -6.5045732 -6.5045703 -6.5045605 -6.5044834 -5.7619224 -5.7619192 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565228 -3.2565193 -1.5162902 -1.5158633 -1.5102044 -1.5101730 -1.5088086 -1.5080020 -1.5053008 -1.5047095 -1.5033553 -1.5033114 -1.5025171 -1.5022846 -1.5018922 -1.5015760 -1.5014651 -1.5011338 -1.4993951 -1.4985068 -1.4974082 -1.4966435 -0.3000674 -0.2121819 -0.0592121 -0.0515168 0.1832175 0.2647892 0.2860229 0.4088989 0.4241711 0.4991247 0.4993998 0.4999432 0.5106206 0.5113386 0.5312559 0.5439486 0.5520508 0.5581826 0.7160026 0.7402097 0.7831111 0.8430213 0.8656146 0.8859931 1.0457149 1.0520641 1.1421181 1.1683390 1.1882162 1.1978895 1.2654202 1.3193772 1.3501757 1.3671921 1.3800017 1.4068973 1.4205072 1.4698450 1.5131887 1.5201649 1.5310184 1.5695676 1.5881245 1.5965120 1.6490418 1.6882207 1.6964312 1.7133453 1.7266058 1.7820983 1.8051460 1.8503295 1.8783766 1.9183825 1.9197646 1.9750530 1.9863283 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30856 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140902 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045732 -6.5045703 -6.5045607 -6.5044832 -5.7619224 -5.7619192 -3.3037065 -3.3037008 -3.2772280 -3.2772252 -3.2565228 -3.2565193 -1.5162912 -1.5158618 -1.5102047 -1.5101728 -1.5088106 -1.5079994 -1.5053029 -1.5047086 -1.5033548 -1.5033106 -1.5025189 -1.5022842 -1.5018940 -1.5015780 -1.5014634 -1.5011321 -1.4993973 -1.4985043 -1.4974106 -1.4966420 -0.3002367 -0.2118464 -0.0592776 -0.0516029 0.1831280 0.2651816 0.2856568 0.4085244 0.4244117 0.4991689 0.4993765 0.4999177 0.5106473 0.5113757 0.5311196 0.5439409 0.5520720 0.5582143 0.7158428 0.7403292 0.7828846 0.8435242 0.8660132 0.8863341 1.0456506 1.0520565 1.1420054 1.1684090 1.1885012 1.1978391 1.2646273 1.3192374 1.3502308 1.3673349 1.3797593 1.4070760 1.4201936 1.4701805 1.5129060 1.5203899 1.5306102 1.5689666 1.5872870 1.5968803 1.6484913 1.6886098 1.6958898 1.7131613 1.7260607 1.7826140 1.8049470 1.8510559 1.8789583 1.9188471 1.9204870 1.9754577 1.9868779 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 97 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30743 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140901 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045733 -6.5045703 -6.5045608 -6.5044830 -5.7619225 -5.7619192 -3.3037065 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162922 -1.5158603 -1.5102050 -1.5101725 -1.5088126 -1.5079967 -1.5053050 -1.5047077 -1.5033542 -1.5033098 -1.5025207 -1.5022838 -1.5018957 -1.5015800 -1.5014617 -1.5011305 -1.4993995 -1.4985018 -1.4974129 -1.4966406 -0.3004055 -0.2115106 -0.0593431 -0.0516899 0.1830390 0.2655748 0.2852923 0.4081500 0.4246505 0.4992102 0.4993532 0.4998923 0.5106740 0.5114127 0.5309834 0.5439333 0.5520932 0.5582454 0.7156839 0.7404536 0.7826587 0.8440275 0.8664106 0.8866750 1.0455860 1.0520488 1.1418930 1.1684790 1.1887882 1.1977794 1.2638434 1.3190979 1.3502874 1.3674782 1.3795168 1.4072468 1.4198875 1.4705165 1.5126256 1.5206144 1.5302022 1.5683589 1.5864518 1.5972472 1.6479425 1.6889922 1.6953494 1.7129692 1.7255147 1.7831405 1.8047557 1.8517847 1.8795378 1.9193139 1.9212093 1.9758667 1.9874268 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30631 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140901 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045733 -6.5045704 -6.5045610 -6.5044828 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162932 -1.5158588 -1.5102052 -1.5101722 -1.5088147 -1.5079940 -1.5053072 -1.5047068 -1.5033536 -1.5033090 -1.5025225 -1.5022835 -1.5018975 -1.5015819 -1.5014600 -1.5011289 -1.4994018 -1.4984992 -1.4974153 -1.4966391 -0.3005737 -0.2111744 -0.0594085 -0.0517780 0.1829507 0.2659687 0.2849295 0.4077754 0.4248877 0.4992486 0.4993300 0.4998669 0.5107006 0.5114496 0.5308472 0.5439257 0.5521145 0.5582762 0.7155258 0.7405830 0.7824335 0.8445311 0.8668067 0.8870157 1.0455211 1.0520412 1.1417811 1.1685490 1.1890774 1.1977102 1.2630686 1.3189589 1.3503454 1.3676223 1.3792743 1.4074088 1.4195900 1.4708530 1.5123474 1.5208386 1.5297945 1.5677452 1.5856190 1.5976119 1.6473952 1.6893678 1.6948101 1.7127695 1.7249677 1.7836773 1.8045722 1.8525158 1.8801150 1.9197831 1.9219314 1.9762800 1.9879749 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30518 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140901 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045733 -6.5045704 -6.5045611 -6.5044827 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162942 -1.5158574 -1.5102055 -1.5101719 -1.5088167 -1.5079914 -1.5053093 -1.5047059 -1.5033530 -1.5033081 -1.5025243 -1.5022831 -1.5018992 -1.5015838 -1.5014582 -1.5011273 -1.4994040 -1.4984967 -1.4974176 -1.4966377 -0.3007413 -0.2108380 -0.0594738 -0.0518671 0.1828629 0.2663633 0.2845682 0.4074009 0.4251232 0.4992840 0.4993069 0.4998416 0.5107272 0.5114866 0.5307111 0.5439181 0.5521358 0.5583065 0.7153687 0.7407172 0.7822090 0.8450352 0.8672015 0.8873564 1.0454558 1.0520334 1.1416695 1.1686190 1.1893687 1.1976310 1.2623035 1.3188203 1.3504048 1.3677670 1.3790317 1.4075610 1.4193019 1.4711901 1.5120714 1.5210624 1.5293870 1.5671260 1.5847887 1.5979739 1.6468496 1.6897366 1.6942718 1.7125628 1.7244198 1.7842240 1.8043967 1.8532492 1.8806901 1.9202548 1.9226535 1.9766974 1.9885223 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30405 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140901 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045734 -6.5045704 -6.5045612 -6.5044825 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162952 -1.5158559 -1.5102057 -1.5101717 -1.5088186 -1.5079887 -1.5053114 -1.5047049 -1.5033524 -1.5033073 -1.5025261 -1.5022827 -1.5019009 -1.5015858 -1.5014565 -1.5011256 -1.4994062 -1.4984941 -1.4974200 -1.4966362 -0.3009083 -0.2105013 -0.0595390 -0.0519571 0.1827757 0.2667587 0.2842087 0.4070263 0.4253570 0.4992839 0.4993163 0.4998163 0.5107537 0.5115235 0.5305752 0.5439106 0.5521571 0.5583365 0.7152124 0.7408564 0.7819851 0.8455396 0.8675950 0.8876969 1.0453901 1.0520257 1.1415584 1.1686890 1.1896620 1.1975415 1.2615485 1.3186821 1.3504655 1.3679123 1.3787890 1.4077024 1.4190243 1.4715276 1.5117976 1.5212859 1.5289798 1.5665018 1.5839609 1.5983325 1.6463056 1.6900984 1.6937346 1.7123495 1.7238710 1.7847803 1.8042293 1.8539848 1.8812630 1.9207290 1.9233755 1.9771189 1.9890689 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30293 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140901 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045734 -6.5045704 -6.5045614 -6.5044823 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162961 -1.5158544 -1.5102060 -1.5101714 -1.5088206 -1.5079860 -1.5053136 -1.5047040 -1.5033519 -1.5033065 -1.5025279 -1.5022824 -1.5019026 -1.5015877 -1.5014548 -1.5011240 -1.4994083 -1.4984916 -1.4974223 -1.4966348 -0.3010747 -0.2101643 -0.0596042 -0.0520482 0.1826891 0.2671548 0.2838507 0.4066517 0.4255891 0.4992609 0.4993455 0.4997911 0.5107801 0.5115604 0.5304395 0.5439030 0.5521785 0.5583659 0.7150569 0.7410005 0.7817619 0.8460443 0.8679872 0.8880373 1.0453241 1.0520178 1.1414477 1.1687590 1.1899575 1.1974415 1.2608038 1.3185444 1.3505275 1.3680583 1.3785463 1.4078318 1.4187583 1.4718656 1.5115260 1.5215090 1.5285727 1.5658731 1.5831358 1.5986872 1.6457631 1.6904530 1.6931985 1.7121301 1.7233215 1.7853456 1.8040700 1.8547226 1.8818338 1.9212061 1.9240973 1.9775442 1.9896147 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.30180 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140900 -6.5140485 -6.5140456 -6.5119864 -6.5119852 -6.5116718 -6.5116696 -6.5045734 -6.5045705 -6.5045615 -6.5044822 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162971 -1.5158530 -1.5102062 -1.5101711 -1.5088226 -1.5079834 -1.5053157 -1.5047031 -1.5033513 -1.5033057 -1.5025297 -1.5022820 -1.5019043 -1.5015897 -1.5014531 -1.5011224 -1.4994105 -1.4984891 -1.4974246 -1.4966334 -0.3012405 -0.2098269 -0.0596692 -0.0521403 0.1826030 0.2675516 0.2834945 0.4062771 0.4258196 0.4992380 0.4993716 0.4997659 0.5108065 0.5115972 0.5303041 0.5438955 0.5521999 0.5583950 0.7149023 0.7411495 0.7815393 0.8465493 0.8683781 0.8883776 1.0452577 1.0520100 1.1413374 1.1688289 1.1902551 1.1973306 1.2600699 1.3184071 1.3505907 1.3682049 1.3783035 1.4079480 1.4185053 1.4722041 1.5112566 1.5217317 1.5281659 1.5652403 1.5823132 1.5990376 1.6452224 1.6908005 1.6926634 1.7119050 1.7227711 1.7859197 1.8039190 1.8554626 1.8824024 1.9216860 1.9248190 1.9779733 1.9901598 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.30068 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140900 -6.5140484 -6.5140457 -6.5119864 -6.5119851 -6.5116718 -6.5116696 -6.5045735 -6.5045705 -6.5045617 -6.5044820 -5.7619225 -5.7619192 -3.3037066 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162981 -1.5158515 -1.5102065 -1.5101708 -1.5088246 -1.5079807 -1.5053179 -1.5047023 -1.5033507 -1.5033048 -1.5025315 -1.5022816 -1.5019060 -1.5015916 -1.5014514 -1.5011208 -1.4994127 -1.4984866 -1.4974270 -1.4966319 -0.3014057 -0.2094893 -0.0597342 -0.0522334 0.1825175 0.2679492 0.2831399 0.4059025 0.4260484 0.4992152 0.4993944 0.4997408 0.5108329 0.5116340 0.5301690 0.5438880 0.5522213 0.5584236 0.7147486 0.7413035 0.7813174 0.8470547 0.8687677 0.8887178 1.0451909 1.0520021 1.1412275 1.1688988 1.1905547 1.1972084 1.2593471 1.3182702 1.3506552 1.3683522 1.3780607 1.4080496 1.4182664 1.4725432 1.5109895 1.5219540 1.5277591 1.5646036 1.5814934 1.5993833 1.6446832 1.6911406 1.6921295 1.7116746 1.7222201 1.7865022 1.8037764 1.8562046 1.8829690 1.9221688 1.9255406 1.9784061 1.9907041 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.29955 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140900 -6.5140484 -6.5140457 -6.5119864 -6.5119851 -6.5116718 -6.5116696 -6.5045735 -6.5045705 -6.5045618 -6.5044818 -5.7619225 -5.7619192 -3.3037067 -3.3037007 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5162990 -1.5158500 -1.5102067 -1.5101706 -1.5088266 -1.5079781 -1.5053200 -1.5047014 -1.5033501 -1.5033040 -1.5025332 -1.5022813 -1.5019077 -1.5015935 -1.5014497 -1.5011191 -1.4994149 -1.4984840 -1.4974293 -1.4966305 -0.3015703 -0.2091514 -0.0597991 -0.0523275 0.1824326 0.2683474 0.2827870 0.4055279 0.4262755 0.4991925 0.4994141 0.4997158 0.5108591 0.5116708 0.5300343 0.5438805 0.5522428 0.5584518 0.7145958 0.7414623 0.7810962 0.8475603 0.8691559 0.8890578 1.0451238 1.0519941 1.1411181 1.1689687 1.1908565 1.1970747 1.2586358 1.3181338 1.3507208 1.3685000 1.3778179 1.4081353 1.4180432 1.4728827 1.5107245 1.5221760 1.5273526 1.5639635 1.5806763 1.5997240 1.6441457 1.6914734 1.6915965 1.7114394 1.7216683 1.7870926 1.8036422 1.8569487 1.8835335 1.9226548 1.9262620 1.9788424 1.9912476 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 97 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 1188.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29842 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140900 -6.5140484 -6.5140457 -6.5119864 -6.5119851 -6.5116718 -6.5116696 -6.5045735 -6.5045705 -6.5045619 -6.5044816 -5.7619225 -5.7619192 -3.3037067 -3.3037006 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5163000 -1.5158486 -1.5102070 -1.5101703 -1.5088285 -1.5079754 -1.5053221 -1.5047005 -1.5033495 -1.5033031 -1.5025351 -1.5022809 -1.5019094 -1.5015954 -1.5014480 -1.5011175 -1.4994170 -1.4984815 -1.4974316 -1.4966291 -0.3017343 -0.2088132 -0.0598639 -0.0524226 0.1823482 0.2687464 0.2824358 0.4051533 0.4265009 0.4991699 0.4994305 0.4996908 0.5108854 0.5117075 0.5299000 0.5438730 0.5522642 0.5584796 0.7144438 0.7416261 0.7808756 0.8480662 0.8695428 0.8893977 1.0450564 1.0519862 1.1410090 1.1690386 1.1911603 1.1969290 1.2579364 1.3179979 1.3507875 1.3686485 1.3775750 1.4082037 1.4178369 1.4732227 1.5104618 1.5223976 1.5269461 1.5633200 1.5798621 1.6000592 1.6436098 1.6910647 1.6917985 1.7111998 1.7211158 1.7876907 1.8035167 1.8576948 1.8840961 1.9231439 1.9269832 1.9792822 1.9917903 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 97 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29730 0.00000 MATRIX SIZE 700 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140899 -6.5140484 -6.5140457 -6.5119865 -6.5119851 -6.5116718 -6.5116696 -6.5045736 -6.5045706 -6.5045620 -6.5044815 -5.7619225 -5.7619191 -3.3037067 -3.3037006 -3.2772281 -3.2772252 -3.2565228 -3.2565193 -1.5163009 -1.5158471 -1.5102072 -1.5101700 -1.5088305 -1.5079727 -1.5053242 -1.5046996 -1.5033489 -1.5033023 -1.5025369 -1.5022805 -1.5019111 -1.5015973 -1.5014463 -1.5011159 -1.4994192 -1.4984790 -1.4974339 -1.4966277 -0.3018978 -0.2084747 -0.0599286 -0.0525188 0.1822643 0.2691462 0.2820863 0.4047787 0.4267246 0.4991473 0.4994435 0.4996659 0.5109115 0.5117442 0.5297661 0.5438655 0.5522858 0.5585070 0.7142927 0.7417948 0.7806558 0.8485724 0.8699284 0.8897375 1.0449885 1.0519781 1.1409004 1.1691084 1.1914662 1.1967710 1.2572492 1.3178625 1.3508553 1.3687976 1.3773320 1.4082534 1.4176490 1.4735633 1.5102012 1.5226188 1.5265398 1.5626736 1.5790507 1.6003886 1.6430755 1.6905340 1.6921160 1.7109562 1.7205627 1.7882960 1.8034000 1.8584429 1.8846567 1.9236363 1.9277043 1.9797253 1.9923323 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29617 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140899 -6.5140480 -6.5140441 -6.5119859 -6.5119845 -6.5116701 -6.5116688 -6.5045707 -6.5045683 -6.5045618 -6.5044780 -5.7619225 -5.7619191 -3.3037062 -3.3037006 -3.2772277 -3.2772250 -3.2565223 -3.2565190 -1.5162918 -1.5158354 -1.5101873 -1.5101687 -1.5088311 -1.5079632 -1.5053209 -1.5046758 -1.5033297 -1.5033010 -1.5025219 -1.5022785 -1.5018840 -1.5015750 -1.5014377 -1.5010732 -1.4994199 -1.4984746 -1.4974173 -1.4964791 -0.3020606 -0.2081358 -0.0599931 -0.0526159 0.1821812 0.2695466 0.2817385 0.4044043 0.4269474 0.4991333 0.4994538 0.4996452 0.5109378 0.5117815 0.5296349 0.5438591 0.5523073 0.5585376 0.7141480 0.7419708 0.7804382 0.8490795 0.8703128 0.8900782 1.0449213 1.0519701 1.1407923 1.1691792 1.1917868 1.1966006 1.2565747 1.3177314 1.3509258 1.3689581 1.3770939 1.4082850 1.4174827 1.4739097 1.5099672 1.5228456 1.5261341 1.5620983 1.5782567 1.6007154 1.6425506 1.6900147 1.6924290 1.7107563 1.7200203 1.7889211 1.8032936 1.8591953 1.8852269 1.9241359 1.9284793 1.9801737 1.9929385 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29505 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140899 -6.5140480 -6.5140441 -6.5119859 -6.5119845 -6.5116701 -6.5116688 -6.5045708 -6.5045684 -6.5045620 -6.5044778 -5.7619225 -5.7619191 -3.3037062 -3.3037006 -3.2772277 -3.2772250 -3.2565223 -3.2565190 -1.5162928 -1.5158340 -1.5101876 -1.5101684 -1.5088331 -1.5079606 -1.5053230 -1.5046750 -1.5033291 -1.5033001 -1.5025238 -1.5022781 -1.5018857 -1.5015770 -1.5014360 -1.5010717 -1.4994220 -1.4984720 -1.4974196 -1.4964781 -0.3022228 -0.2077967 -0.0600576 -0.0527141 0.1820984 0.2699478 0.2813925 0.4040298 0.4271678 0.4991108 0.4994601 0.4996204 0.5109638 0.5118181 0.5295021 0.5438517 0.5523289 0.5585641 0.7139985 0.7421493 0.7802197 0.8495861 0.8706957 0.8904177 1.0448527 1.0519620 1.1406845 1.1692489 1.1920970 1.1964171 1.2559131 1.3175969 1.3509957 1.3691084 1.3768509 1.4082936 1.4173352 1.4742513 1.5097109 1.5230660 1.5257279 1.5614465 1.5774512 1.6010328 1.6420196 1.6894861 1.6927310 1.7105056 1.7194660 1.7895395 1.8031945 1.8599472 1.8857838 1.9246353 1.9292002 1.9806232 1.9934790 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 97 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29392 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140899 -6.5140480 -6.5140441 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045708 -6.5045684 -6.5045621 -6.5044777 -5.7619225 -5.7619191 -3.3037062 -3.3037006 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162937 -1.5158325 -1.5101878 -1.5101681 -1.5088350 -1.5079580 -1.5053251 -1.5046742 -1.5033285 -1.5032992 -1.5025256 -1.5022778 -1.5018873 -1.5015790 -1.5014344 -1.5010702 -1.4994241 -1.4984695 -1.4974219 -1.4964772 -0.3023845 -0.2074574 -0.0601220 -0.0528133 0.1820161 0.2703497 0.2810482 0.4036553 0.4273865 0.4990885 0.4994629 0.4995957 0.5109898 0.5118547 0.5293699 0.5438443 0.5523504 0.5585902 0.7138499 0.7423328 0.7800018 0.8500930 0.8710771 0.8907570 1.0447838 1.0519538 1.1405772 1.1693186 1.1924092 1.1962204 1.2552649 1.3174629 1.3510665 1.3692592 1.3766079 1.4082800 1.4172094 1.4745933 1.5094569 1.5232861 1.5253218 1.5607922 1.5766488 1.6013437 1.6414902 1.6889587 1.6930250 1.7102520 1.7189111 1.7901642 1.8031045 1.8607010 1.8863389 1.9251383 1.9299210 1.9810757 1.9940186 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29279 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140898 -6.5140480 -6.5140442 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045709 -6.5045684 -6.5045622 -6.5044775 -5.7619225 -5.7619191 -3.3037062 -3.3037006 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162947 -1.5158311 -1.5101881 -1.5101678 -1.5088369 -1.5079554 -1.5053273 -1.5046734 -1.5033279 -1.5032983 -1.5025275 -1.5022774 -1.5018890 -1.5015810 -1.5014327 -1.5010687 -1.4994262 -1.4984670 -1.4974241 -1.4964763 -0.3025455 -0.2071177 -0.0601863 -0.0529135 0.1819343 0.2707523 0.2807056 0.4032809 0.4276036 0.4990662 0.4994621 0.4995710 0.5110157 0.5118912 0.5292384 0.5438369 0.5523720 0.5586158 0.7137022 0.7425212 0.7797846 0.8506000 0.8714572 0.8910961 1.0447145 1.0519457 1.1404703 1.1693881 1.1927235 1.1960101 1.2546304 1.3173293 1.3511382 1.3694106 1.3763648 1.4082436 1.4171061 1.4749358 1.5092050 1.5235058 1.5249158 1.5601357 1.5758494 1.6016479 1.6409625 1.6884323 1.6933109 1.7099959 1.7183557 1.7907948 1.8030236 1.8614567 1.8868923 1.9256448 1.9306416 1.9815311 1.9945575 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.29167 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140898 -6.5140480 -6.5140442 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045710 -6.5045685 -6.5045622 -6.5044773 -5.7619225 -5.7619191 -3.3037062 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162956 -1.5158296 -1.5101884 -1.5101675 -1.5088389 -1.5079528 -1.5053294 -1.5046726 -1.5033273 -1.5032974 -1.5025293 -1.5022770 -1.5018906 -1.5015830 -1.5014310 -1.5010672 -1.4994283 -1.4984645 -1.4974264 -1.4964754 -0.3027060 -0.2067778 -0.0602505 -0.0530147 0.1818530 0.2711556 0.2803648 0.4029065 0.4278191 0.4990440 0.4994579 0.4995464 0.5110415 0.5119277 0.5291075 0.5438295 0.5523937 0.5586411 0.7135553 0.7427145 0.7795682 0.8511072 0.8718360 0.8914351 1.0446449 1.0519375 1.1403638 1.1694576 1.1930399 1.1957860 1.2540098 1.3171963 1.3512108 1.3695626 1.3761217 1.4081841 1.4170256 1.4752788 1.5089554 1.5237251 1.5245097 1.5594770 1.5750532 1.6019451 1.6404365 1.6879071 1.6935887 1.7097377 1.7177999 1.7914311 1.8029518 1.8622141 1.8874441 1.9261550 1.9313620 1.9819893 1.9950955 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) : 0.1 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 15 696 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.29054 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140898 -6.5140480 -6.5140442 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045710 -6.5045685 -6.5045623 -6.5044772 -5.7619225 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162965 -1.5158282 -1.5101887 -1.5101673 -1.5088408 -1.5079502 -1.5053315 -1.5046718 -1.5033267 -1.5032965 -1.5025312 -1.5022767 -1.5018922 -1.5015850 -1.5014294 -1.5010657 -1.4994304 -1.4984620 -1.4974286 -1.4964745 -0.3028658 -0.2064375 -0.0603146 -0.0531170 0.1817722 0.2715596 0.2800258 0.4025321 0.4280329 0.4990219 0.4994500 0.4995218 0.5110673 0.5119642 0.5289775 0.5438222 0.5524153 0.5586659 0.7134093 0.7429126 0.7793523 0.8516145 0.8722133 0.8917740 1.0445749 1.0519292 1.1402578 1.1695270 1.1933583 1.1955478 1.2534036 1.3170638 1.3512843 1.3697152 1.3758786 1.4081014 1.4169679 1.4756223 1.5087079 1.5239441 1.5241037 1.5588162 1.5742601 1.6022353 1.6399121 1.6873829 1.6938583 1.7094778 1.7172436 1.7920728 1.8028894 1.8629733 1.8879944 1.9266690 1.9320822 1.9824502 1.9956327 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 97 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28941 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140898 -6.5140480 -6.5140442 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045711 -6.5045685 -6.5045624 -6.5044770 -5.7619225 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162974 -1.5158267 -1.5101890 -1.5101670 -1.5088427 -1.5079476 -1.5053336 -1.5046710 -1.5033261 -1.5032956 -1.5025330 -1.5022763 -1.5018939 -1.5015870 -1.5014277 -1.5010642 -1.4994325 -1.4984594 -1.4974309 -1.4964736 -0.3030251 -0.2060970 -0.0603786 -0.0532203 0.1816919 0.2719643 0.2796886 0.4021579 0.4282450 0.4989998 0.4994384 0.4994973 0.5110931 0.5120006 0.5288483 0.5438148 0.5524370 0.5586903 0.7132641 0.7431157 0.7791372 0.8521220 0.8725892 0.8921126 1.0445045 1.0519209 1.1401521 1.1695962 1.1936789 1.1952952 1.2528120 1.3169318 1.3513585 1.3698683 1.3756355 1.4079959 1.4169325 1.4759663 1.5084626 1.5236976 1.5241627 1.5581536 1.5734704 1.6025181 1.6393894 1.6868599 1.6941196 1.7092164 1.7166869 1.7927195 1.8028363 1.8637343 1.8885431 1.9271867 1.9328021 1.9829137 1.9961690 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 97 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.28829 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140898 -6.5140480 -6.5140442 -6.5119860 -6.5119845 -6.5116701 -6.5116688 -6.5045712 -6.5045685 -6.5045625 -6.5044768 -5.7619225 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162983 -1.5158253 -1.5101893 -1.5101667 -1.5088446 -1.5079450 -1.5053358 -1.5046702 -1.5033255 -1.5032947 -1.5025349 -1.5022759 -1.5018955 -1.5015889 -1.5014261 -1.5010627 -1.4994345 -1.4984569 -1.4974331 -1.4964727 -0.3031837 -0.2057562 -0.0604424 -0.0533246 0.1816120 0.2723697 0.2793532 0.4017837 0.4284555 0.4989779 0.4994232 0.4994729 0.5111187 0.5120369 0.5287199 0.5438075 0.5524587 0.5587144 0.7131197 0.7433237 0.7789228 0.8526296 0.8729638 0.8924511 1.0444338 1.0519126 1.1400469 1.1696654 1.1940015 1.1950278 1.2522353 1.3168003 1.3514336 1.3700220 1.3753924 1.4078684 1.4169188 1.4763108 1.5082195 1.5232916 1.5243809 1.5574891 1.5726839 1.6027935 1.6388684 1.6863380 1.6943725 1.7089538 1.7161298 1.7933710 1.8027928 1.8644970 1.8890905 1.9277083 1.9335219 1.9833797 1.9967045 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 97 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28716 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140897 -6.5140479 -6.5140442 -6.5119860 -6.5119844 -6.5116701 -6.5116688 -6.5045713 -6.5045686 -6.5045626 -6.5044767 -5.7619226 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5162993 -1.5158238 -1.5101895 -1.5101664 -1.5088465 -1.5079424 -1.5053379 -1.5046695 -1.5033249 -1.5032938 -1.5025367 -1.5022756 -1.5018971 -1.5015909 -1.5014244 -1.5010612 -1.4994366 -1.4984544 -1.4974353 -1.4964718 -0.3033418 -0.2054152 -0.0605062 -0.0534299 0.1815327 0.2727759 0.2790195 0.4014096 0.4286643 0.4989560 0.4994042 0.4994485 0.5111443 0.5120733 0.5285925 0.5438002 0.5524804 0.5587380 0.7129762 0.7435365 0.7787090 0.8531373 0.8733369 0.8927894 1.0443627 1.0519043 1.1399422 1.1697345 1.1943263 1.1947456 1.2516738 1.3166693 1.3515094 1.3701762 1.3751493 1.4077198 1.4169258 1.4766557 1.5079786 1.5228854 1.5245987 1.5568229 1.5719007 1.6030612 1.6383491 1.6858172 1.6946169 1.7086905 1.7155723 1.7940271 1.8027587 1.8652613 1.8896366 1.9282338 1.9342414 1.9838481 1.9972391 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 97 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.28604 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141064 -6.5140897 -6.5140479 -6.5140442 -6.5119860 -6.5119844 -6.5116701 -6.5116688 -6.5045714 -6.5045686 -6.5045627 -6.5044765 -5.7619226 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5163002 -1.5158224 -1.5101898 -1.5101661 -1.5088484 -1.5079398 -1.5053400 -1.5046687 -1.5033243 -1.5032928 -1.5025386 -1.5022752 -1.5018987 -1.5015929 -1.5014228 -1.5010597 -1.4994386 -1.4984519 -1.4974376 -1.4964709 -0.3034993 -0.2050739 -0.0605699 -0.0535363 0.1814538 0.2731827 0.2786877 0.4010355 0.4288715 0.4989342 0.4993814 0.4994242 0.5111699 0.5121095 0.5284660 0.5437930 0.5525021 0.5587612 0.7128335 0.7437542 0.7784959 0.8536451 0.8737086 0.8931275 1.0442913 1.0518959 1.1398379 1.1698035 1.1944483 1.1946531 1.2511277 1.3165389 1.3515858 1.3703309 1.3749062 1.4075515 1.4169522 1.4770011 1.5077398 1.5224793 1.5248161 1.5561551 1.5711210 1.6033212 1.6378314 1.6852975 1.6948527 1.7084267 1.7150145 1.7946875 1.8027343 1.8660273 1.8901815 1.9287631 1.9349607 1.9843188 1.9977729 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) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28491 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140897 -6.5140479 -6.5140443 -6.5119860 -6.5119844 -6.5116701 -6.5116688 -6.5045715 -6.5045686 -6.5045628 -6.5044763 -5.7619226 -5.7619191 -3.3037063 -3.3037005 -3.2772278 -3.2772250 -3.2565223 -3.2565190 -1.5163011 -1.5158209 -1.5101901 -1.5101659 -1.5088503 -1.5079372 -1.5053421 -1.5046679 -1.5033237 -1.5032919 -1.5025404 -1.5022749 -1.5019003 -1.5015948 -1.5014211 -1.5010582 -1.4994407 -1.4984494 -1.4974398 -1.4964700 -0.3036562 -0.2047323 -0.0606334 -0.0536437 0.1813753 0.2735902 0.2783577 0.4006616 0.4290771 0.4989125 0.4993547 0.4994000 0.5111953 0.5121457 0.5283406 0.5437857 0.5525238 0.5587840 0.7126917 0.7439768 0.7782835 0.8541529 0.8740789 0.8934654 1.0442195 1.0518875 1.1397340 1.1698723 1.1941357 1.1949819 1.2505973 1.3164090 1.3516630 1.3704862 1.3746631 1.4073647 1.4169966 1.4773470 1.5075033 1.5220730 1.5250331 1.5554857 1.5703447 1.6035733 1.6373154 1.6847790 1.6950799 1.7081626 1.7144565 1.7953519 1.8027196 1.8667950 1.8907253 1.9292964 1.9356797 1.9847917 1.9983058 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 97 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)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28378 0.00000 MATRIX SIZE 696 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140897 -6.5140479 -6.5140443 -6.5119860 -6.5119844 -6.5116701 -6.5116688 -6.5045716 -6.5045687 -6.5045628 -6.5044762 -5.7619226 -5.7619190 -3.3037064 -3.3037004 -3.2772278 -3.2772250 -3.2565224 -3.2565190 -1.5163020 -1.5158195 -1.5101903 -1.5101656 -1.5088522 -1.5079347 -1.5053443 -1.5046672 -1.5033231 -1.5032910 -1.5025423 -1.5022745 -1.5019018 -1.5015968 -1.5014195 -1.5010568 -1.4994427 -1.4984469 -1.4974420 -1.4964691 -0.3038124 -0.2043904 -0.0606969 -0.0537521 0.1812973 0.2739985 0.2780295 0.4002877 0.4292810 0.4988908 0.4993242 0.4993758 0.5112207 0.5121819 0.5282162 0.5437785 0.5525455 0.5588065 0.7125507 0.7442043 0.7780718 0.8546608 0.8744477 0.8938032 1.0441474 1.0518791 1.1396305 1.1699410 1.1938075 1.1953129 1.2500827 1.3162797 1.3517407 1.3706420 1.3744200 1.4071610 1.4170576 1.4776934 1.5072689 1.5216667 1.5252498 1.5548148 1.5695720 1.6038174 1.6368012 1.6842616 1.6952985 1.7078986 1.7138981 1.7960200 1.8027147 1.8675642 1.8912680 1.9298336 1.9363984 1.9852668 1.9988378 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.28266 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140896 -6.5140479 -6.5140443 -6.5119864 -6.5119845 -6.5116783 -6.5116719 -6.5045720 -6.5045718 -6.5045638 -6.5044791 -5.7619226 -5.7619191 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163557 -1.5159023 -1.5101914 -1.5101661 -1.5088540 -1.5079321 -1.5053464 -1.5046664 -1.5034320 -1.5032932 -1.5025548 -1.5023283 -1.5019034 -1.5015988 -1.5014178 -1.5010553 -1.4994475 -1.4984726 -1.4974450 -1.4964698 -0.3039686 -0.2040484 -0.0607602 -0.0538617 0.1812196 0.2744074 0.2777032 0.3999136 0.4294832 0.4988692 0.4992861 0.4993517 0.5112461 0.5122180 0.5280831 0.5437657 0.5525664 0.5588269 0.7124104 0.7444365 0.7778608 0.8551682 0.8748124 0.8941407 1.0440748 1.0518706 1.1395249 1.1700076 1.1934545 1.1956226 1.2495823 1.3161427 1.3518131 1.3707968 1.3741769 1.4069393 1.4171333 1.4780403 1.5070367 1.5212603 1.5254588 1.5541312 1.5687599 1.6040533 1.6362585 1.6837454 1.6955083 1.7075873 1.7133272 1.7966876 1.8027196 1.8683319 1.8917920 1.9303638 1.9371169 1.9856844 1.9993690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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 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 1181.470 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28153 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141065 -6.5140896 -6.5140479 -6.5140443 -6.5119864 -6.5119845 -6.5116783 -6.5116719 -6.5045721 -6.5045718 -6.5045639 -6.5044789 -5.7619226 -5.7619191 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163567 -1.5159010 -1.5101917 -1.5101659 -1.5088559 -1.5079295 -1.5053485 -1.5046657 -1.5034318 -1.5032922 -1.5025566 -1.5023278 -1.5019050 -1.5016007 -1.5014162 -1.5010538 -1.4994495 -1.4984702 -1.4974472 -1.4964690 -0.3041237 -0.2037060 -0.0608234 -0.0539721 0.1811424 0.2748170 0.2773787 0.3995400 0.4296839 0.4988477 0.4992477 0.4993276 0.5112714 0.5122541 0.5279610 0.5437585 0.5525882 0.5588485 0.7122710 0.7446737 0.7776505 0.8556762 0.8751784 0.8944780 1.0440020 1.0518621 1.1394223 1.1700760 1.1930950 1.1959576 1.2490998 1.3160144 1.3518919 1.3709536 1.3739339 1.4067063 1.4172227 1.4783876 1.5068066 1.5208538 1.5256746 1.5534575 1.5679943 1.6042811 1.6357477 1.6832302 1.6957092 1.7073243 1.7127684 1.7973624 1.8027344 1.8691042 1.8923328 1.9309093 1.9378352 1.9861637 1.9998992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.28041 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140896 -6.5140479 -6.5140443 -6.5119864 -6.5119845 -6.5116783 -6.5116719 -6.5045722 -6.5045719 -6.5045639 -6.5044787 -5.7619226 -5.7619191 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163577 -1.5158997 -1.5101920 -1.5101656 -1.5088577 -1.5079269 -1.5053506 -1.5046649 -1.5034315 -1.5032913 -1.5025585 -1.5023274 -1.5019065 -1.5016026 -1.5014146 -1.5010523 -1.4994514 -1.4984677 -1.4974493 -1.4964682 -0.3042781 -0.2033633 -0.0608864 -0.0540837 0.1810657 0.2752273 0.2770561 0.3991665 0.4298829 0.4988263 0.4992053 0.4993037 0.5112966 0.5122901 0.5278401 0.5437513 0.5526100 0.5588698 0.7121325 0.7449156 0.7774409 0.8561841 0.8755430 0.8948151 1.0439288 1.0518536 1.1393202 1.1701442 1.1927198 1.1962947 1.2486336 1.3158867 1.3519712 1.3711109 1.3736909 1.4064608 1.4173243 1.4787354 1.5065787 1.5204471 1.5258901 1.5527826 1.5672325 1.6045004 1.6352387 1.6827163 1.6959013 1.7070622 1.7122094 1.7980404 1.8027591 1.8698780 1.8928729 1.9314588 1.9385531 1.9866448 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27928 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140896 -6.5140479 -6.5140443 -6.5119864 -6.5119845 -6.5116783 -6.5116719 -6.5045724 -6.5045719 -6.5045640 -6.5044785 -5.7619226 -5.7619190 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163586 -1.5158984 -1.5101923 -1.5101653 -1.5088596 -1.5079244 -1.5053527 -1.5046642 -1.5034313 -1.5032903 -1.5025604 -1.5023269 -1.5019081 -1.5016046 -1.5014130 -1.5010509 -1.4994534 -1.4984652 -1.4974515 -1.4964673 -0.3044320 -0.2030204 -0.0609494 -0.0541962 0.1809895 0.2756384 0.2767353 0.3987931 0.4300803 0.4988050 0.4991588 0.4992798 0.5113217 0.5123261 0.5277206 0.5437442 0.5526317 0.5588906 0.7119948 0.7451624 0.7772320 0.8566920 0.8759060 0.8951521 1.0438552 1.0518451 1.1392184 1.1702123 1.1923286 1.1966339 1.2481838 1.3157595 1.3520510 1.3712688 1.3734479 1.4062041 1.4174366 1.4790836 1.5063530 1.5200404 1.5261051 1.5521063 1.5664743 1.6047114 1.6347313 1.6822035 1.6960845 1.7068012 1.7116502 1.7987212 1.8027938 1.8706534 1.8934124 1.9320122 1.9392708 1.9871277 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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= 0.00000 0.27815 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140896 -6.5140479 -6.5140443 -6.5119864 -6.5119845 -6.5116784 -6.5116719 -6.5045725 -6.5045720 -6.5045640 -6.5044784 -5.7619226 -5.7619190 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163596 -1.5158971 -1.5101925 -1.5101650 -1.5088614 -1.5079218 -1.5053548 -1.5046634 -1.5034310 -1.5032893 -1.5025623 -1.5023265 -1.5019096 -1.5016065 -1.5014113 -1.5010494 -1.4994554 -1.4984628 -1.4974537 -1.4964665 -0.3045853 -0.2026772 -0.0610122 -0.0543098 0.1809136 0.2760501 0.2764165 0.3984199 0.4302760 0.4987838 0.4991083 0.4992559 0.5113468 0.5123620 0.5276023 0.5437370 0.5526535 0.5589111 0.7118579 0.7454140 0.7770238 0.8571999 0.8762677 0.8954888 1.0437812 1.0518365 1.1391171 1.1702802 1.1919216 1.1969751 1.2477504 1.3156330 1.3521312 1.3714271 1.3732049 1.4059376 1.4175583 1.4794324 1.5061294 1.5196335 1.5263196 1.5514289 1.5657200 1.6049138 1.6342257 1.6816918 1.6962588 1.7065415 1.7110909 1.7994048 1.8028386 1.8714302 1.8939514 1.9325697 1.9399881 1.9876122 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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= 0.00000 0.27703 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141066 -6.5140895 -6.5140479 -6.5140444 -6.5119864 -6.5119845 -6.5116784 -6.5116719 -6.5045726 -6.5045720 -6.5045641 -6.5044782 -5.7619226 -5.7619190 -3.3037064 -3.3037004 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163605 -1.5158958 -1.5101928 -1.5101647 -1.5088633 -1.5079192 -1.5053569 -1.5046627 -1.5034308 -1.5032883 -1.5025641 -1.5023260 -1.5019112 -1.5016084 -1.5014097 -1.5010480 -1.4994573 -1.4984603 -1.4974559 -1.4964657 -0.3047380 -0.2023337 -0.0610749 -0.0544244 0.1808382 0.2760995 0.2764624 0.3980468 0.4304701 0.4987626 0.4990536 0.4992322 0.5113718 0.5123979 0.5274855 0.5437299 0.5526753 0.5589312 0.7117218 0.7456703 0.7768162 0.8577078 0.8766278 0.8958252 1.0437069 1.0518279 1.1390163 1.1703479 1.1914985 1.1973184 1.2473336 1.3155070 1.3522118 1.3715859 1.3729620 1.4056623 1.4176884 1.4797816 1.5059080 1.5192265 1.5265338 1.5507504 1.5649695 1.6051075 1.6337218 1.6811814 1.6964240 1.7062833 1.7105314 1.8000909 1.8028934 1.8722085 1.8944900 1.9331312 1.9407052 1.9880983 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27590 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140895 -6.5140479 -6.5140444 -6.5119865 -6.5119845 -6.5116784 -6.5116719 -6.5045727 -6.5045720 -6.5045641 -6.5044780 -5.7619226 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163615 -1.5158946 -1.5101931 -1.5101645 -1.5088651 -1.5079167 -1.5053590 -1.5046619 -1.5034305 -1.5032873 -1.5025660 -1.5023256 -1.5019127 -1.5016104 -1.5014081 -1.5010465 -1.4994592 -1.4984579 -1.4974580 -1.4964649 -0.3048901 -0.2019900 -0.0611375 -0.0545401 0.1807631 0.2757844 0.2768755 0.3976739 0.4306626 0.4987415 0.4989947 0.4992084 0.5113968 0.5124337 0.5273700 0.5437228 0.5526971 0.5589509 0.7115865 0.7459315 0.7766094 0.8582155 0.8769865 0.8961615 1.0436323 1.0518192 1.1389159 1.1704153 1.1910596 1.1976637 1.2469332 1.3153816 1.3522927 1.3717452 1.3727192 1.4053794 1.4178257 1.4801312 1.5056887 1.5188193 1.5267475 1.5500707 1.5642228 1.6052926 1.6332197 1.6806720 1.6965802 1.7060269 1.7099718 1.8007793 1.8029583 1.8729882 1.8950283 1.9336966 1.9414219 1.9885858 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27477 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140895 -6.5140479 -6.5140444 -6.5119865 -6.5119844 -6.5116784 -6.5116719 -6.5045728 -6.5045721 -6.5045642 -6.5044779 -5.7619226 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163624 -1.5158933 -1.5101934 -1.5101642 -1.5088669 -1.5079141 -1.5053611 -1.5046612 -1.5034302 -1.5032863 -1.5025679 -1.5023251 -1.5019142 -1.5016123 -1.5014065 -1.5010450 -1.4994612 -1.4984555 -1.4974602 -1.4964641 -0.3050415 -0.2016461 -0.0611999 -0.0546568 0.1806885 0.2754712 0.2772893 0.3973011 0.4308535 0.4987205 0.4989316 0.4991848 0.5114216 0.5124695 0.5272561 0.5437157 0.5527189 0.5589703 0.7114521 0.7461974 0.7764033 0.8587232 0.8773437 0.8964975 1.0435573 1.0518106 1.1388159 1.1704825 1.1906047 1.1980111 1.2465493 1.3152568 1.3523739 1.3719049 1.3724764 1.4050897 1.4179693 1.4804813 1.5054715 1.5184120 1.5269608 1.5493900 1.5634801 1.6054690 1.6327192 1.6801639 1.6967274 1.7057724 1.7094121 1.8014699 1.8030334 1.8737693 1.8955664 1.9342660 1.9421383 1.9890748 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27365 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140895 -6.5140479 -6.5140444 -6.5119865 -6.5119844 -6.5116784 -6.5116719 -6.5045729 -6.5045721 -6.5045642 -6.5044777 -5.7619227 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163633 -1.5158920 -1.5101936 -1.5101639 -1.5088688 -1.5079115 -1.5053632 -1.5046605 -1.5034300 -1.5032853 -1.5025698 -1.5023247 -1.5019157 -1.5016142 -1.5014049 -1.5010436 -1.4994631 -1.4984530 -1.4974624 -1.4964633 -0.3051924 -0.2013019 -0.0612623 -0.0547745 0.1806142 0.2751600 0.2777037 0.3969285 0.4310428 0.4986996 0.4988642 0.4991612 0.5114464 0.5125051 0.5271437 0.5437087 0.5527407 0.5589893 0.7113184 0.7464681 0.7761979 0.8592308 0.8776994 0.8968333 1.0434819 1.0518019 1.1387163 1.1705495 1.1901341 1.1983605 1.2461818 1.3151326 1.3524553 1.3720651 1.3722336 1.4047942 1.4181184 1.4808319 1.5052565 1.5180045 1.5271736 1.5487083 1.5627414 1.6056365 1.6322206 1.6796569 1.6968654 1.7055201 1.7088523 1.8021625 1.8031186 1.8745518 1.8961045 1.9348394 1.9428544 1.9895651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27252 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141067 -6.5140894 -6.5140479 -6.5140444 -6.5119865 -6.5119844 -6.5116784 -6.5116719 -6.5045731 -6.5045721 -6.5045643 -6.5044776 -5.7619227 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163643 -1.5158907 -1.5101939 -1.5101636 -1.5088706 -1.5079090 -1.5053653 -1.5046597 -1.5034297 -1.5032843 -1.5025716 -1.5023242 -1.5019172 -1.5016161 -1.5014033 -1.5010421 -1.4994650 -1.4984506 -1.4974645 -1.4964625 -0.3053427 -0.2009574 -0.0613244 -0.0548933 0.1805403 0.2748507 0.2781188 0.3965561 0.4312305 0.4986787 0.4987925 0.4991377 0.5114712 0.5125408 0.5270328 0.5437016 0.5527625 0.5590079 0.7111856 0.7467435 0.7759932 0.8597382 0.8780536 0.8971689 1.0434062 1.0517932 1.1386173 1.1706163 1.1896479 1.1987120 1.2458307 1.3150091 1.3525369 1.3719910 1.3722258 1.4044935 1.4182721 1.4811829 1.5050436 1.5175969 1.5273859 1.5480256 1.5620068 1.6057951 1.6317237 1.6791511 1.6969944 1.7052701 1.7082925 1.8028568 1.8032141 1.8753357 1.8966425 1.9354167 1.9435701 1.9900566 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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= 0.00000 0.27140 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140894 -6.5140479 -6.5140444 -6.5119865 -6.5119844 -6.5116785 -6.5116719 -6.5045732 -6.5045722 -6.5045643 -6.5044774 -5.7619227 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163652 -1.5158894 -1.5101942 -1.5101634 -1.5088724 -1.5079064 -1.5053674 -1.5046590 -1.5034295 -1.5032833 -1.5025735 -1.5023237 -1.5019187 -1.5016180 -1.5014017 -1.5010407 -1.4994669 -1.4984482 -1.4974666 -1.4964617 -0.3054924 -0.2006128 -0.0613865 -0.0550131 0.1804668 0.2745433 0.2785346 0.3961838 0.4314165 0.4986580 0.4987166 0.4991143 0.5114959 0.5125764 0.5269236 0.5436946 0.5527843 0.5590262 0.7110536 0.7470237 0.7757891 0.8602455 0.8784064 0.8975042 1.0433301 1.0517845 1.1385186 1.1706827 1.1891461 1.1990655 1.2454957 1.3148861 1.3526187 1.3717484 1.3723869 1.4041884 1.4184298 1.4815344 1.5048329 1.5171892 1.5275978 1.5473420 1.5612762 1.6059448 1.6312286 1.6786465 1.6971142 1.7050225 1.7077327 1.8033197 1.8035529 1.8761209 1.8971808 1.9359979 1.9442855 1.9905492 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.27027 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140894 -6.5140479 -6.5140444 -6.5119865 -6.5119844 -6.5116785 -6.5116719 -6.5045733 -6.5045722 -6.5045643 -6.5044772 -5.7619227 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163661 -1.5158881 -1.5101944 -1.5101631 -1.5088742 -1.5079039 -1.5053695 -1.5046583 -1.5034292 -1.5032822 -1.5025754 -1.5023233 -1.5019202 -1.5016199 -1.5014001 -1.5010392 -1.4994688 -1.4984457 -1.4974688 -1.4964609 -0.3056415 -0.2002678 -0.0614484 -0.0551340 0.1803936 0.2742379 0.2789511 0.3958117 0.4316010 0.4986362 0.4986373 0.4990910 0.5115205 0.5126119 0.5268160 0.5436876 0.5528061 0.5590441 0.7109223 0.7473086 0.7755858 0.8607526 0.8787576 0.8978392 1.0432537 1.0517758 1.1384204 1.1707489 1.1886290 1.1994211 1.2451769 1.3147638 1.3527007 1.3715058 1.3725485 1.4038795 1.4185910 1.4818863 1.5046243 1.5167812 1.5278091 1.5466575 1.5605498 1.6060855 1.6307352 1.6781431 1.6972249 1.7047777 1.7071728 1.8034355 1.8042504 1.8769074 1.8977193 1.9365830 1.9450005 1.9910430 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.26914 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140894 -6.5140478 -6.5140444 -6.5119865 -6.5119844 -6.5116785 -6.5116719 -6.5045734 -6.5045722 -6.5045644 -6.5044771 -5.7619227 -5.7619190 -3.3037065 -3.3037003 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163670 -1.5158869 -1.5101947 -1.5101628 -1.5088760 -1.5079013 -1.5053716 -1.5046576 -1.5034290 -1.5032812 -1.5025773 -1.5023228 -1.5019217 -1.5016217 -1.5013985 -1.5010378 -1.4994707 -1.4984433 -1.4974709 -1.4964601 -0.3057899 -0.1999226 -0.0615102 -0.0552559 0.1803208 0.2739344 0.2793682 0.3954399 0.4317838 0.4985515 0.4986167 0.4990677 0.5115450 0.5126474 0.5267101 0.5436806 0.5528279 0.5590616 0.7107919 0.7475981 0.7753833 0.8612595 0.8791073 0.8981740 1.0431769 1.0517670 1.1383226 1.1708147 1.1880967 1.1997787 1.2448740 1.3146420 1.3527826 1.3712634 1.3727104 1.4035674 1.4187549 1.4822387 1.5044178 1.5163732 1.5280200 1.5459722 1.5598275 1.6062172 1.6302436 1.6776409 1.6973265 1.7045356 1.7066129 1.8035616 1.8049493 1.8776953 1.8982582 1.9371719 1.9457151 1.9915377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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= 0.00000 0.26802 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140893 -6.5140478 -6.5140445 -6.5119865 -6.5119844 -6.5116785 -6.5116719 -6.5045736 -6.5045723 -6.5045644 -6.5044769 -5.7619227 -5.7619190 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163679 -1.5158856 -1.5101949 -1.5101625 -1.5088777 -1.5078988 -1.5053737 -1.5046568 -1.5034287 -1.5032802 -1.5025792 -1.5023224 -1.5019231 -1.5016236 -1.5013969 -1.5010364 -1.4994726 -1.4984409 -1.4974730 -1.4964593 -0.3059378 -0.1995772 -0.0615718 -0.0553788 0.1802484 0.2736329 0.2797860 0.3950682 0.4319650 0.4984624 0.4985961 0.4990444 0.5115694 0.5126828 0.5266059 0.5436737 0.5528497 0.5590788 0.7106623 0.7478924 0.7751814 0.8617663 0.8794556 0.8985086 1.0430998 1.0517582 1.1382253 1.1708802 1.1875496 1.2001383 1.2445868 1.3145210 1.3528646 1.3710211 1.3728729 1.4032525 1.4189212 1.4825915 1.5042134 1.5159650 1.5282302 1.5452860 1.5591095 1.6063398 1.6297538 1.6771399 1.6974190 1.7042965 1.7060530 1.8036978 1.8056494 1.8784844 1.8987975 1.9377646 1.9464294 1.9920334 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26689 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140893 -6.5140478 -6.5140445 -6.5119865 -6.5119844 -6.5116785 -6.5116719 -6.5045737 -6.5045723 -6.5045644 -6.5044767 -5.7619227 -5.7619190 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565224 -3.2565191 -1.5163689 -1.5158843 -1.5101952 -1.5101622 -1.5088795 -1.5078962 -1.5053758 -1.5046561 -1.5034284 -1.5032791 -1.5025811 -1.5023219 -1.5019246 -1.5016255 -1.5013953 -1.5010349 -1.4994745 -1.4984385 -1.4974751 -1.4964586 -0.3060851 -0.1992316 -0.0616333 -0.0555028 0.1801763 0.2733333 0.2802045 0.3946967 0.4321446 0.4983689 0.4985757 0.4990213 0.5115938 0.5127181 0.5265035 0.5436667 0.5528715 0.5590957 0.7105334 0.7481913 0.7749802 0.8622728 0.8798023 0.8988428 1.0430223 1.0517494 1.1381284 1.1709453 1.1869878 1.2004999 1.2443151 1.3144005 1.3529466 1.3707788 1.3730357 1.4029353 1.4190893 1.4829447 1.5040111 1.5155566 1.5284399 1.5445992 1.5583958 1.6064534 1.6292657 1.6766401 1.6975024 1.7040605 1.7054932 1.8038443 1.8063506 1.8792749 1.8993375 1.9383611 1.9471432 1.9925300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26577 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140893 -6.5140478 -6.5140445 -6.5119866 -6.5119844 -6.5116786 -6.5116719 -6.5045738 -6.5045724 -6.5045645 -6.5044766 -5.7619227 -5.7619190 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565225 -3.2565191 -1.5163698 -1.5158830 -1.5101954 -1.5101620 -1.5088813 -1.5078937 -1.5053779 -1.5046554 -1.5034282 -1.5032781 -1.5025830 -1.5023214 -1.5019261 -1.5016273 -1.5013937 -1.5010335 -1.4994763 -1.4984361 -1.4974772 -1.4964578 -0.3062317 -0.1988857 -0.0616946 -0.0556278 0.1801045 0.2730357 0.2806237 0.3943255 0.4323227 0.4982709 0.4985553 0.4989982 0.5116181 0.5127534 0.5264029 0.5436598 0.5528933 0.5591122 0.7104054 0.7484949 0.7747797 0.8627791 0.8801475 0.8991768 1.0429444 1.0517406 1.1380320 1.1710099 1.1864116 1.2008636 1.2440588 1.3142807 1.3530285 1.3705367 1.3731990 1.4026161 1.4192589 1.4832984 1.5038109 1.5151481 1.5286489 1.5439117 1.5576864 1.6065578 1.6287795 1.6761415 1.6975766 1.7038278 1.7049334 1.8040009 1.8070528 1.8800665 1.8998782 1.9389613 1.9478567 1.9930273 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26464 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140893 -6.5140478 -6.5140445 -6.5119866 -6.5119844 -6.5116786 -6.5116719 -6.5045740 -6.5045724 -6.5045645 -6.5044764 -5.7619227 -5.7619190 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565225 -3.2565191 -1.5163707 -1.5158818 -1.5101957 -1.5101617 -1.5088831 -1.5078912 -1.5053799 -1.5046547 -1.5034279 -1.5032770 -1.5025848 -1.5023210 -1.5019275 -1.5016292 -1.5013921 -1.5010321 -1.4994782 -1.4984337 -1.4974793 -1.4964570 -0.3063778 -0.1985396 -0.0617558 -0.0557539 0.1800330 0.2727402 0.2810435 0.3939545 0.4324991 0.4981685 0.4985351 0.4989752 0.5116424 0.5127886 0.5263042 0.5436529 0.5529151 0.5591284 0.7102781 0.7488031 0.7745800 0.8632851 0.8804911 0.8995106 1.0428662 1.0517318 1.1379360 1.1710741 1.1858214 1.2012292 1.2438175 1.3141616 1.3531102 1.3702946 1.3733627 1.4022954 1.4194296 1.4836526 1.5036128 1.5147395 1.5288572 1.5432236 1.5569814 1.6066531 1.6282951 1.6756441 1.6976418 1.7035983 1.7043737 1.8041677 1.8077558 1.8808594 1.9004197 1.9395652 1.9485697 1.9935253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26351 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140892 -6.5140478 -6.5140445 -6.5119866 -6.5119844 -6.5116786 -6.5116719 -6.5045741 -6.5045724 -6.5045645 -6.5044763 -5.7619227 -5.7619189 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565225 -3.2565190 -1.5163716 -1.5158805 -1.5101959 -1.5101614 -1.5088848 -1.5078886 -1.5053820 -1.5046540 -1.5034277 -1.5032760 -1.5025867 -1.5023205 -1.5019290 -1.5016311 -1.5013905 -1.5010306 -1.4994800 -1.4984313 -1.4974814 -1.4964563 -0.3065233 -0.1981932 -0.0618169 -0.0558810 0.1799619 0.2724466 0.2814640 0.3935837 0.4326739 0.4980616 0.4985149 0.4989523 0.5116666 0.5128238 0.5262072 0.5436460 0.5529369 0.5591442 0.7101516 0.7491159 0.7743810 0.8637909 0.8808333 0.8998440 1.0427877 1.0517229 1.1378404 1.1711378 1.1852174 1.2015969 1.2435910 1.3140431 1.3531918 1.3700527 1.3735268 1.4019736 1.4196011 1.4840071 1.5034168 1.5143308 1.5290648 1.5425350 1.5562808 1.6067392 1.6278124 1.6751479 1.6976980 1.7033724 1.7038141 1.8043446 1.8084595 1.8816536 1.9009621 1.9401727 1.9492823 1.9940241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26239 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141069 -6.5140892 -6.5140478 -6.5140445 -6.5119866 -6.5119843 -6.5116786 -6.5116719 -6.5045742 -6.5045725 -6.5045645 -6.5044761 -5.7619227 -5.7619189 -3.3037066 -3.3037002 -3.2772283 -3.2772251 -3.2565225 -3.2565190 -1.5163725 -1.5158792 -1.5101962 -1.5101611 -1.5088866 -1.5078861 -1.5053841 -1.5046533 -1.5034274 -1.5032749 -1.5025886 -1.5023201 -1.5019304 -1.5016329 -1.5013889 -1.5010292 -1.4994819 -1.4984289 -1.4974835 -1.4964555 -0.3066681 -0.1978466 -0.0618778 -0.0560091 0.1798911 0.2721550 0.2818851 0.3932132 0.4328472 0.4979502 0.4984948 0.4989294 0.5116907 0.5128588 0.5261122 0.5436392 0.5529586 0.5591598 0.7100259 0.7494334 0.7741827 0.8642963 0.8811739 0.9001772 1.0427088 1.0517140 1.1377453 1.1712008 1.1846001 1.2019666 1.2433790 1.3139253 1.3532731 1.3698109 1.3736912 1.4016508 1.4197730 1.4843621 1.5032229 1.5139219 1.5292715 1.5418460 1.5555847 1.6068161 1.6273316 1.6746530 1.6977451 1.7031500 1.7032546 1.8045317 1.8091638 1.8824489 1.9015056 1.9407838 1.9499945 1.9945233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.26126 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140892 -6.5140478 -6.5140445 -6.5119866 -6.5119843 -6.5116786 -6.5116719 -6.5045744 -6.5045725 -6.5045645 -6.5044759 -5.7619227 -5.7619189 -3.3037067 -3.3037002 -3.2772283 -3.2772251 -3.2565225 -3.2565190 -1.5163733 -1.5158780 -1.5101964 -1.5101608 -1.5088883 -1.5078836 -1.5053862 -1.5046526 -1.5034272 -1.5032738 -1.5025905 -1.5023196 -1.5019318 -1.5016347 -1.5013874 -1.5010278 -1.4994837 -1.4984265 -1.4974855 -1.4964548 -0.3068124 -0.1974998 -0.0619386 -0.0561383 0.1798206 0.2718654 0.2823069 0.3928429 0.4330188 0.4978342 0.4984747 0.4989066 0.5117147 0.5128939 0.5260191 0.5436323 0.5529804 0.5591750 0.7099010 0.7497554 0.7739851 0.8648014 0.8815129 0.9005101 1.0426296 1.0517051 1.1376506 1.1712632 1.1839699 1.2023383 1.2431812 1.3138081 1.3533541 1.3695693 1.3738561 1.4013273 1.4199451 1.4847176 1.5030310 1.5135130 1.5294773 1.5411567 1.5548931 1.6068839 1.6268526 1.6741592 1.6977832 1.7026953 1.7029313 1.8047288 1.8098685 1.8832454 1.9020503 1.9413984 1.9507062 1.9950232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.26014 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140892 -6.5140478 -6.5140445 -6.5119866 -6.5119843 -6.5116786 -6.5116719 -6.5045745 -6.5045725 -6.5045646 -6.5044758 -5.7619227 -5.7619189 -3.3037067 -3.3037001 -3.2772283 -3.2772251 -3.2565225 -3.2565190 -1.5163742 -1.5158767 -1.5101966 -1.5101606 -1.5088900 -1.5078810 -1.5053882 -1.5046519 -1.5034269 -1.5032727 -1.5025924 -1.5023191 -1.5019332 -1.5016366 -1.5013858 -1.5010264 -1.4994855 -1.4984241 -1.4974876 -1.4964540 -0.3069561 -0.1971528 -0.0619992 -0.0562685 0.1797504 0.2715779 0.2827294 0.3924728 0.4331889 0.4977138 0.4984548 0.4988839 0.5117386 0.5129288 0.5259280 0.5436255 0.5530022 0.5591898 0.7097769 0.7500819 0.7737882 0.8653063 0.8818504 0.9008427 1.0425500 1.0516962 1.1375564 1.1713248 1.1833270 1.2027120 1.2429973 1.3136917 1.3534348 1.3693277 1.3740214 1.4010035 1.4201172 1.4850734 1.5028412 1.5131040 1.5296820 1.5404672 1.5542060 1.6069426 1.6263754 1.6736668 1.6978124 1.7021360 1.7027164 1.8049360 1.8105737 1.8840432 1.9025961 1.9420165 1.9514175 1.9955234 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25901 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140891 -6.5140478 -6.5140446 -6.5119866 -6.5119843 -6.5116787 -6.5116719 -6.5045746 -6.5045726 -6.5045646 -6.5044756 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772283 -3.2772251 -3.2565225 -3.2565190 -1.5163751 -1.5158754 -1.5101969 -1.5101603 -1.5088918 -1.5078785 -1.5053903 -1.5046512 -1.5034266 -1.5032717 -1.5025943 -1.5023187 -1.5019346 -1.5016384 -1.5013842 -1.5010250 -1.4994873 -1.4984217 -1.4974897 -1.4964533 -0.3070991 -0.1968055 -0.0620596 -0.0563998 0.1796805 0.2712924 0.2831525 0.3921031 0.4333573 0.4975888 0.4984349 0.4988613 0.5117625 0.5129637 0.5258388 0.5436187 0.5530239 0.5592044 0.7096535 0.7504131 0.7735921 0.8658107 0.8821864 0.9011749 1.0424700 1.0516873 1.1374626 1.1713855 1.1826721 1.2030876 1.2428270 1.3135759 1.3535151 1.3690864 1.3741870 1.4006796 1.4202889 1.4854297 1.5026535 1.5126949 1.5298853 1.5397779 1.5535236 1.6069920 1.6259000 1.6731755 1.6978327 1.7015770 1.7025053 1.8051532 1.8112791 1.8848420 1.9031434 1.9426380 1.9521283 1.9960241 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25788 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141070 -6.5140891 -6.5140478 -6.5140446 -6.5119866 -6.5119843 -6.5116787 -6.5116719 -6.5045748 -6.5045726 -6.5045646 -6.5044755 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163760 -1.5158742 -1.5101971 -1.5101600 -1.5088935 -1.5078760 -1.5053923 -1.5046505 -1.5034264 -1.5032706 -1.5025962 -1.5023182 -1.5019360 -1.5016402 -1.5013827 -1.5010236 -1.4994892 -1.4984194 -1.4974917 -1.4964525 -0.3072416 -0.1964581 -0.0621200 -0.0565321 0.1796108 0.2710089 0.2835763 0.3917336 0.4335242 0.4974593 0.4984151 0.4988387 0.5117863 0.5129985 0.5257516 0.5436120 0.5530456 0.5592186 0.7095309 0.7507487 0.7733967 0.8663148 0.8825208 0.9015069 1.0423898 1.0516784 1.1373693 1.1714452 1.1820057 1.2034653 1.2426699 1.3134608 1.3535949 1.3688451 1.3743530 1.4003558 1.4204601 1.4857864 1.5024679 1.5122858 1.5300871 1.5390889 1.5528458 1.6070323 1.6254265 1.6726855 1.6978442 1.7010181 1.7022982 1.8053803 1.8119847 1.8856420 1.9036921 1.9432629 1.9528386 1.9965251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25676 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140891 -6.5140478 -6.5140446 -6.5119866 -6.5119843 -6.5116787 -6.5116719 -6.5045749 -6.5045726 -6.5045646 -6.5044753 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163768 -1.5158729 -1.5101973 -1.5101597 -1.5088952 -1.5078735 -1.5053944 -1.5046499 -1.5034261 -1.5032695 -1.5025981 -1.5023177 -1.5019374 -1.5016420 -1.5013811 -1.5010222 -1.4994910 -1.4984170 -1.4974938 -1.4964518 -0.3073834 -0.1961104 -0.0621801 -0.0566655 0.1795415 0.2707275 0.2840007 0.3913644 0.4336895 0.4973252 0.4983954 0.4988162 0.5118101 0.5130333 0.5256664 0.5436052 0.5530673 0.5592326 0.7094091 0.7510888 0.7732020 0.8668185 0.8828537 0.9018386 1.0423091 1.0516694 1.1372764 1.1715035 1.1813282 1.2038449 1.2425258 1.3133464 1.3536741 1.3686041 1.3745194 1.4000322 1.4206306 1.4861435 1.5022843 1.5118767 1.5302869 1.5384008 1.5521726 1.6070635 1.6249548 1.6721968 1.6978468 1.7004594 1.7020950 1.8056173 1.8126905 1.8864432 1.9042423 1.9438911 1.9535485 1.9970263 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25563 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140891 -6.5140478 -6.5140446 -6.5119866 -6.5119843 -6.5116787 -6.5116719 -6.5045751 -6.5045727 -6.5045646 -6.5044751 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163777 -1.5158716 -1.5101976 -1.5101595 -1.5088969 -1.5078710 -1.5053965 -1.5046492 -1.5034259 -1.5032684 -1.5026000 -1.5023172 -1.5019388 -1.5016439 -1.5013796 -1.5010208 -1.4994927 -1.4984146 -1.4974958 -1.4964511 -0.3075246 -0.1957625 -0.0622401 -0.0567999 0.1794724 0.2704481 0.2844257 0.3909954 0.4338532 0.4971867 0.4983758 0.4987938 0.5118337 0.5130680 0.5255831 0.5435985 0.5530890 0.5592462 0.7092881 0.7514335 0.7730080 0.8673218 0.8831850 0.9021700 1.0422282 1.0516605 1.1371840 1.1715603 1.1806403 1.2042265 1.2423943 1.3132327 1.3537528 1.3683632 1.3746861 1.3997091 1.4208002 1.4865010 1.5021028 1.5114676 1.5304841 1.5377140 1.5515042 1.6070856 1.6244850 1.6717093 1.6978407 1.6999009 1.7018959 1.8058641 1.8133962 1.8872454 1.9047943 1.9445226 1.9542578 1.9975278 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25450 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140890 -6.5140478 -6.5140446 -6.5119867 -6.5119843 -6.5116787 -6.5116719 -6.5045752 -6.5045727 -6.5045646 -6.5044750 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163786 -1.5158704 -1.5101978 -1.5101592 -1.5088986 -1.5078685 -1.5053985 -1.5046485 -1.5034256 -1.5032672 -1.5026019 -1.5023168 -1.5019402 -1.5016457 -1.5013780 -1.5010194 -1.4994945 -1.4984123 -1.4974978 -1.4964504 -0.3076653 -0.1954143 -0.0622999 -0.0569353 0.1794036 0.2701708 0.2848515 0.3906268 0.4340154 0.4970436 0.4983562 0.4987715 0.5118573 0.5131026 0.5255020 0.5435918 0.5531107 0.5592595 0.7091678 0.7517826 0.7728147 0.8678246 0.8835148 0.9025010 1.0421468 1.0516515 1.1370920 1.1716150 1.1799428 1.2046101 1.2422751 1.3131198 1.3538308 1.3681224 1.3748532 1.3993867 1.4209687 1.4868590 1.5019233 1.5110585 1.5306778 1.5370295 1.5508405 1.6070986 1.6240170 1.6712230 1.6978260 1.6993426 1.7017009 1.8061207 1.8141018 1.8880488 1.9053479 1.9451572 1.9549666 1.9980294 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25338 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140890 -6.5140477 -6.5140446 -6.5119867 -6.5119843 -6.5116787 -6.5116719 -6.5045753 -6.5045727 -6.5045647 -6.5044748 -5.7619228 -5.7619189 -3.3037067 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163794 -1.5158691 -1.5101980 -1.5101589 -1.5089003 -1.5078659 -1.5054006 -1.5046478 -1.5034254 -1.5032661 -1.5026038 -1.5023163 -1.5019416 -1.5016475 -1.5013765 -1.5010180 -1.4994963 -1.4984099 -1.4974998 -1.4964496 -0.3078053 -0.1950660 -0.0623596 -0.0570718 0.1793350 0.2698956 0.2852778 0.3902584 0.4341759 0.4968960 0.4983368 0.4987492 0.5118808 0.5131371 0.5254228 0.5435851 0.5531324 0.5592726 0.7090483 0.7521361 0.7726222 0.8683270 0.8838430 0.9028317 1.0420652 1.0516425 1.1370004 1.1716672 1.1792366 1.2049956 1.2421677 1.3130075 1.3539081 1.3678819 1.3750206 1.3990652 1.4211359 1.4872173 1.5017458 1.5106495 1.5308665 1.5363490 1.5501817 1.6071026 1.6235509 1.6707380 1.6978026 1.6987845 1.7015100 1.8063870 1.8148073 1.8888532 1.9059034 1.9457950 1.9556749 1.9985311 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25225 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141071 -6.5140890 -6.5140477 -6.5140446 -6.5119867 -6.5119843 -6.5116788 -6.5116719 -6.5045755 -6.5045728 -6.5045647 -6.5044747 -5.7619228 -5.7619189 -3.3037068 -3.3037001 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163803 -1.5158679 -1.5101982 -1.5101586 -1.5089020 -1.5078634 -1.5054026 -1.5046472 -1.5034251 -1.5032650 -1.5026057 -1.5023158 -1.5019429 -1.5016492 -1.5013749 -1.5010166 -1.4994981 -1.4984076 -1.4975019 -1.4964489 -0.3079447 -0.1947175 -0.0624191 -0.0572094 0.1792667 0.2696224 0.2857048 0.3898904 0.4343349 0.4967439 0.4983174 0.4987270 0.5119042 0.5131716 0.5253457 0.5435784 0.5531541 0.5592853 0.7089295 0.7524941 0.7724305 0.8688289 0.8841696 0.9031621 1.0419832 1.0516335 1.1369093 1.1717160 1.1785229 1.2053830 1.2420720 1.3128960 1.3539847 1.3676415 1.3751884 1.3987446 1.4213017 1.4875761 1.5015704 1.5102406 1.5310475 1.5356749 1.5495276 1.6070975 1.6230867 1.6702543 1.6977708 1.6982267 1.7013233 1.8066629 1.8155126 1.8896587 1.9064608 1.9464359 1.9563827 1.9990329 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(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 1169.290 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.00000 0.25113 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140890 -6.5140477 -6.5140446 -6.5119867 -6.5119842 -6.5116788 -6.5116719 -6.5045756 -6.5045728 -6.5045647 -6.5044745 -5.7619228 -5.7619189 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163811 -1.5158666 -1.5101985 -1.5101583 -1.5089037 -1.5078609 -1.5054046 -1.5046465 -1.5034248 -1.5032639 -1.5026076 -1.5023153 -1.5019443 -1.5016510 -1.5013734 -1.5010152 -1.4994998 -1.4984052 -1.4975039 -1.4964482 -0.3080836 -0.1943688 -0.0624785 -0.0573479 0.1791986 0.2693513 0.2861325 0.3895227 0.4344923 0.4965873 0.4982981 0.4987049 0.5119276 0.5132060 0.5252707 0.5435718 0.5531757 0.5592978 0.7088115 0.7528565 0.7722394 0.8693304 0.8844946 0.9034921 1.0419008 1.0516245 1.1368187 1.1717601 1.1778034 1.2057724 1.2419875 1.3127852 1.3540603 1.3674013 1.3753565 1.3984252 1.4214659 1.4879352 1.5013969 1.5098318 1.5312159 1.5350122 1.5488785 1.6070835 1.6226243 1.6697719 1.6976692 1.6977304 1.7011408 1.8069484 1.8162175 1.8904653 1.9070203 1.9470798 1.9570899 1.9995347 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2519.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.25000 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140889 -6.5140477 -6.5140446 -6.5119867 -6.5119842 -6.5116788 -6.5116719 -6.5045757 -6.5045728 -6.5045647 -6.5044743 -5.7619228 -5.7619189 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163820 -1.5158653 -1.5101987 -1.5101581 -1.5089053 -1.5078585 -1.5054067 -1.5046458 -1.5034246 -1.5032628 -1.5026095 -1.5023149 -1.5019456 -1.5016528 -1.5013718 -1.5010138 -1.4995016 -1.4984029 -1.4975059 -1.4964475 -0.3082218 -0.1940198 -0.0625377 -0.0574876 0.1791308 0.2690823 0.2865608 0.3891553 0.4346481 0.4964262 0.4982789 0.4986828 0.5119509 0.5132403 0.5251976 0.5435652 0.5531973 0.5593099 0.7086943 0.7532232 0.7720491 0.8698313 0.8848181 0.9038218 1.0418182 1.0516155 1.1367285 1.1717974 1.1770804 1.2061638 1.2419139 1.3126751 1.3541351 1.3671613 1.3755249 1.3981071 1.4216284 1.4882948 1.5012255 1.5094232 1.5313615 1.5343712 1.5482342 1.6070605 1.6221638 1.6692908 1.6971119 1.6976817 1.7009626 1.8072433 1.8169221 1.8912729 1.9075818 1.9477267 1.9577966 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24887 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140889 -6.5140477 -6.5140446 -6.5119867 -6.5119842 -6.5116788 -6.5116719 -6.5045759 -6.5045729 -6.5045647 -6.5044742 -5.7619228 -5.7619188 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163828 -1.5158641 -1.5101989 -1.5101578 -1.5089070 -1.5078560 -1.5054087 -1.5046452 -1.5034243 -1.5032616 -1.5026114 -1.5023144 -1.5019470 -1.5016546 -1.5013703 -1.5010124 -1.4995033 -1.4984005 -1.4975078 -1.4964468 -0.3083594 -0.1936707 -0.0625967 -0.0576282 0.1790632 0.2688154 0.2869897 0.3887883 0.4348024 0.4962606 0.4982598 0.4986609 0.5119741 0.5132745 0.5251267 0.5435586 0.5532189 0.5593218 0.7085778 0.7535943 0.7718595 0.8703317 0.8851400 0.9041511 1.0417351 1.0516065 1.1366387 1.1718246 1.1763578 1.2065571 1.2418509 1.3125658 1.3542088 1.3669216 1.3756936 1.3977905 1.4217890 1.4886547 1.5010561 1.5090148 1.5314614 1.5337748 1.5475948 1.6070287 1.6217052 1.6688109 1.6965550 1.6976248 1.7007887 1.8075477 1.8176262 1.8920816 1.9081455 1.9483765 1.9585026 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2519.025 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.24775 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140889 -6.5140477 -6.5140447 -6.5119867 -6.5119842 -6.5116788 -6.5116719 -6.5045760 -6.5045729 -6.5045647 -6.5044740 -5.7619228 -5.7619188 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163836 -1.5158628 -1.5101991 -1.5101575 -1.5089087 -1.5078535 -1.5054107 -1.5046445 -1.5034241 -1.5032605 -1.5026133 -1.5023139 -1.5019483 -1.5016563 -1.5013688 -1.5010110 -1.4995050 -1.4983982 -1.4975098 -1.4964461 -0.3084964 -0.1933213 -0.0626555 -0.0577699 0.1789958 0.2685506 0.2874192 0.3884216 0.4349550 0.4960906 0.4982407 0.4986390 0.5119972 0.5133087 0.5250578 0.5435520 0.5532405 0.5593334 0.7084620 0.7539698 0.7716707 0.8708315 0.8854603 0.9044801 1.0416518 1.0515975 1.1365494 1.1718354 1.1756419 1.2069523 1.2417981 1.3124573 1.3542815 1.3666820 1.3758627 1.3974755 1.4219477 1.4890151 1.5008887 1.5086066 1.5314614 1.5332771 1.5469604 1.6069881 1.6212484 1.6683323 1.6959983 1.6975596 1.7006190 1.8078613 1.8183299 1.8928912 1.9087115 1.9490291 1.9592081 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.020 578.555 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24662 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140889 -6.5140477 -6.5140447 -6.5119867 -6.5119842 -6.5116788 -6.5116719 -6.5045762 -6.5045729 -6.5045647 -6.5044739 -5.7619228 -5.7619188 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565225 -3.2565190 -1.5163845 -1.5158616 -1.5101993 -1.5101572 -1.5089103 -1.5078510 -1.5054128 -1.5046438 -1.5034238 -1.5032593 -1.5026152 -1.5023134 -1.5019496 -1.5016581 -1.5013673 -1.5010096 -1.4995068 -1.4983959 -1.4975118 -1.4964454 -0.3086328 -0.1929718 -0.0627142 -0.0579127 0.1789286 0.2682879 0.2878494 0.3880553 0.4351061 0.4959162 0.4982218 0.4986172 0.5120202 0.5133428 0.5249909 0.5435455 0.5532620 0.5593448 0.7083470 0.7543496 0.7714826 0.8713307 0.8857790 0.9048088 1.0415681 1.0515884 1.1364605 1.1718182 1.1749450 1.2073494 1.2417553 1.3123495 1.3543530 1.3664427 1.3760320 1.3971622 1.4221042 1.4893758 1.5007233 1.5081987 1.5312693 1.5329704 1.5463310 1.6069387 1.6207936 1.6678550 1.6954420 1.6974863 1.7004536 1.8081842 1.8190330 1.8937019 1.9092797 1.9496845 1.9599130 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24550 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140888 -6.5140477 -6.5140447 -6.5119867 -6.5119842 -6.5116789 -6.5116719 -6.5045763 -6.5045730 -6.5045647 -6.5044737 -5.7619228 -5.7619188 -3.3037068 -3.3037000 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163853 -1.5158603 -1.5101995 -1.5101569 -1.5089120 -1.5078485 -1.5054148 -1.5046432 -1.5034236 -1.5032582 -1.5026171 -1.5023129 -1.5019509 -1.5016599 -1.5013657 -1.5010083 -1.4995085 -1.4983936 -1.4975138 -1.4964447 -0.3087686 -0.1926221 -0.0627728 -0.0580565 0.1788616 0.2680273 0.2882802 0.3876893 0.4352556 0.4957374 0.4982029 0.4985954 0.5120432 0.5133768 0.5249261 0.5435389 0.5532836 0.5593558 0.7082327 0.7547336 0.7712952 0.8718294 0.8860962 0.9051370 1.0414841 1.0515794 1.1363721 1.1717496 1.1742905 1.2077484 1.2417220 1.3122425 1.3544234 1.3662036 1.3762017 1.3968508 1.4222584 1.4897369 1.5005599 1.5077912 1.5308519 1.5328878 1.5457067 1.6068807 1.6203407 1.6673790 1.6948859 1.6974050 1.7002925 1.8085162 1.8197354 1.8945136 1.9098504 1.9503426 1.9606173 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.24437 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140888 -6.5140477 -6.5140447 -6.5119867 -6.5119842 -6.5116789 -6.5116719 -6.5045764 -6.5045730 -6.5045647 -6.5044736 -5.7619229 -5.7619188 -3.3037069 -3.3037000 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163861 -1.5158591 -1.5101997 -1.5101567 -1.5089136 -1.5078460 -1.5054168 -1.5046425 -1.5034233 -1.5032570 -1.5026190 -1.5023125 -1.5019522 -1.5016616 -1.5013642 -1.5010069 -1.4995102 -1.4983912 -1.4975157 -1.4964441 -0.3089038 -0.1922722 -0.0628311 -0.0582013 0.1787949 0.2677688 0.2887117 0.3873237 0.4354036 0.4955542 0.4981841 0.4985738 0.5120661 0.5134107 0.5248633 0.5435324 0.5533051 0.5593666 0.7081192 0.7551219 0.7711086 0.8723274 0.8864117 0.9054649 1.0413997 1.0515704 1.1362841 1.1715853 1.1737232 1.2081493 1.2416981 1.3121362 1.3544924 1.3659648 1.3763716 1.3965414 1.4224103 1.4900984 1.5003984 1.5073840 1.5302915 1.5329472 1.5450873 1.6068140 1.6198897 1.6669044 1.6943303 1.6973158 1.7001357 1.8088572 1.8204373 1.8953263 1.9104236 1.9510034 1.9613210 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24324 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140888 -6.5140477 -6.5140447 -6.5119868 -6.5119842 -6.5116789 -6.5116719 -6.5045766 -6.5045730 -6.5045647 -6.5044734 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163869 -1.5158578 -1.5101999 -1.5101564 -1.5089152 -1.5078436 -1.5054188 -1.5046419 -1.5034230 -1.5032558 -1.5026209 -1.5023120 -1.5019535 -1.5016633 -1.5013627 -1.5010055 -1.4995119 -1.4983889 -1.4975177 -1.4964434 -0.3090383 -0.1919221 -0.0628893 -0.0583472 0.1787283 0.2675125 0.2891438 0.3869584 0.4355499 0.4953667 0.4981654 0.4985522 0.5120889 0.5134446 0.5248025 0.5435259 0.5533266 0.5593772 0.7080065 0.7555145 0.7709227 0.8728248 0.8867257 0.9057925 1.0413150 1.0515613 1.1361966 1.1712645 1.1733043 1.2085521 1.2416832 1.3120307 1.3545600 1.3657262 1.3765418 1.3962341 1.4225597 1.4904603 1.5002390 1.5069772 1.5296640 1.5330725 1.5444730 1.6067388 1.6194406 1.6664310 1.6937750 1.6972188 1.6999832 1.8092072 1.8211384 1.8961400 1.9109992 1.9516668 1.9620240 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24212 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140887 -6.5140477 -6.5140447 -6.5119868 -6.5119842 -6.5116789 -6.5116718 -6.5045767 -6.5045731 -6.5045647 -6.5044733 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163877 -1.5158566 -1.5102001 -1.5101561 -1.5089169 -1.5078411 -1.5054208 -1.5046412 -1.5034228 -1.5032547 -1.5026228 -1.5023115 -1.5019548 -1.5016651 -1.5013612 -1.5010042 -1.4995136 -1.4983866 -1.4975196 -1.4964427 -0.3091723 -0.1915718 -0.0629473 -0.0584941 0.1786620 0.2672583 0.2895765 0.3865936 0.4356947 0.4951749 0.4981467 0.4985307 0.5121116 0.5134783 0.5247437 0.5435195 0.5533480 0.5593875 0.7078944 0.7559113 0.7707376 0.8733216 0.8870381 0.9061196 1.0412300 1.0515523 1.1361095 1.1707631 1.1730580 1.2089567 1.2416769 1.3119261 1.3546261 1.3654878 1.3767123 1.3959291 1.4227065 1.4908225 1.5000814 1.5065710 1.5290045 1.5332287 1.5438639 1.6066551 1.6189934 1.6659590 1.6932201 1.6971140 1.6998349 1.8095660 1.8218388 1.8969546 1.9115775 1.9523327 1.9627264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24099 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141073 -6.5140887 -6.5140476 -6.5140447 -6.5119868 -6.5119841 -6.5116789 -6.5116718 -6.5045769 -6.5045731 -6.5045647 -6.5044731 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163885 -1.5158554 -1.5102003 -1.5101558 -1.5089185 -1.5078386 -1.5054228 -1.5046406 -1.5034225 -1.5032535 -1.5026247 -1.5023110 -1.5019561 -1.5016668 -1.5013597 -1.5010028 -1.4995153 -1.4983843 -1.4975215 -1.4964420 -0.3093057 -0.1912213 -0.0630051 -0.0586421 0.1785958 0.2670062 0.2900098 0.3862291 0.4358379 0.4949788 0.4981282 0.4985093 0.5121343 0.5135120 0.5246869 0.5435131 0.5533695 0.5593975 0.7077831 0.7563123 0.7705532 0.8738176 0.8873488 0.9064463 1.0411446 1.0515432 1.1360229 1.1701254 1.1729405 1.2093633 1.2416791 1.3118222 1.3546907 1.3652497 1.3768831 1.3956264 1.4228506 1.4911852 1.4999259 1.5061652 1.5283282 1.5334006 1.5432598 1.6065631 1.6185482 1.6654882 1.6926655 1.6970016 1.6996908 1.8099335 1.8225384 1.8977702 1.9121583 1.9530010 1.9634282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23986 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140887 -6.5140476 -6.5140447 -6.5119868 -6.5119841 -6.5116789 -6.5116718 -6.5045770 -6.5045731 -6.5045647 -6.5044730 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163893 -1.5158541 -1.5102005 -1.5101555 -1.5089201 -1.5078362 -1.5054248 -1.5046400 -1.5034223 -1.5032523 -1.5026266 -1.5023105 -1.5019574 -1.5016685 -1.5013582 -1.5010014 -1.4995169 -1.4983820 -1.4975235 -1.4964414 -0.3094384 -0.1908707 -0.0630627 -0.0587910 0.1785298 0.2667563 0.2904437 0.3858650 0.4359796 0.4947784 0.4981097 0.4984879 0.5121569 0.5135456 0.5246321 0.5435066 0.5533909 0.5594073 0.7076725 0.7567175 0.7703695 0.8743130 0.8876580 0.9067727 1.0410589 1.0515341 1.1359367 1.1694072 1.1728960 1.2097717 1.2416893 1.3117192 1.3547537 1.3650119 1.3770541 1.3953263 1.4229918 1.4915482 1.4997723 1.5057601 1.5276418 1.5335815 1.5426609 1.6064628 1.6181048 1.6650189 1.6921114 1.6968818 1.6995510 1.8103097 1.8232371 1.8985867 1.9127419 1.9536718 1.9641292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23874 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140887 -6.5140476 -6.5140447 -6.5119868 -6.5119841 -6.5116789 -6.5116718 -6.5045771 -6.5045731 -6.5045647 -6.5044728 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163901 -1.5158529 -1.5102007 -1.5101553 -1.5089217 -1.5078337 -1.5054268 -1.5046393 -1.5034220 -1.5032511 -1.5026285 -1.5023100 -1.5019586 -1.5016702 -1.5013567 -1.5010001 -1.4995186 -1.4983797 -1.4975254 -1.4964407 -0.3095706 -0.1905199 -0.0631202 -0.0589411 0.1784639 0.2665085 0.2908783 0.3855014 0.4361196 0.4945739 0.4980913 0.4984667 0.5121794 0.5135792 0.5245793 0.5435002 0.5534122 0.5594169 0.7075627 0.7571268 0.7701866 0.8748076 0.8879656 0.9070986 1.0409729 1.0515251 1.1358510 1.1686431 1.1728906 1.2101819 1.2417075 1.3116169 1.3548149 1.3647744 1.3772254 1.3950289 1.4231301 1.4919115 1.4996206 1.5053556 1.5269490 1.5337676 1.5420671 1.6063543 1.6176635 1.6645508 1.6915577 1.6967545 1.6994153 1.8106943 1.8239350 1.8994042 1.9133282 1.9543450 1.9648296 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4250.855 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1889.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23761 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140886 -6.5140476 -6.5140447 -6.5119868 -6.5119841 -6.5116790 -6.5116718 -6.5045773 -6.5045732 -6.5045647 -6.5044727 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163909 -1.5158516 -1.5102009 -1.5101550 -1.5089233 -1.5078313 -1.5054288 -1.5046387 -1.5034218 -1.5032499 -1.5026304 -1.5023095 -1.5019599 -1.5016719 -1.5013552 -1.5009987 -1.4995203 -1.4983774 -1.4975273 -1.4964401 -0.3097021 -0.1901689 -0.0631775 -0.0590922 0.1783983 0.2662629 0.2913135 0.3851381 0.4362581 0.4943652 0.4980731 0.4984455 0.5122018 0.5136126 0.5245284 0.5434939 0.5534336 0.5594262 0.7074536 0.7575403 0.7700045 0.8753015 0.8882715 0.9074242 1.0408866 1.0515160 1.1357657 1.1678507 1.1729068 1.2105940 1.2417332 1.3115155 1.3548743 1.3645371 1.3773970 1.3947341 1.4232653 1.4922752 1.4994708 1.5049518 1.5262518 1.5339572 1.5414785 1.6062377 1.6172240 1.6640841 1.6910044 1.6966199 1.6992838 1.8110874 1.8246320 1.9002225 1.9139173 1.9550204 1.9655292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 1971.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1157.109 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.23649 0.00000 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141074 -6.5140886 -6.5140476 -6.5140447 -6.5119868 -6.5119841 -6.5116790 -6.5116718 -6.5045774 -6.5045732 -6.5045647 -6.5044725 -5.7619229 -5.7619188 -3.3037069 -3.3036999 -3.2772284 -3.2772251 -3.2565226 -3.2565190 -1.5163917 -1.5158504 -1.5102011 -1.5101547 -1.5089249 -1.5078288 -1.5054308 -1.5046381 -1.5034215 -1.5032487 -1.5026323 -1.5023090 -1.5019612 -1.5016736 -1.5013537 -1.5009974 -1.4995219 -1.4983752 -1.4975292 -1.4964394 -0.3098331 -0.1898177 -0.0632346 -0.0592443 0.1783328 0.2660194 0.2917493 0.3847753 0.4363950 0.4941525 0.4980548 0.4984244 0.5122241 0.5136460 0.5244794 0.5434875 0.5534549 0.5594353 0.7073452 0.7579578 0.7698231 0.8757946 0.8885759 0.9077493 1.0407999 1.0515069 1.1356808 1.1670390 1.1729357 1.2110079 1.2417662 1.3114149 1.3549318 1.3643002 1.3775688 1.3944423 1.4233974 1.4926393 1.4993230 1.5045488 1.5255512 1.5341489 1.5408952 1.6061131 1.6167866 1.6636187 1.6904515 1.6964782 1.6991564 1.8114888 1.8253281 1.9010418 1.9145092 1.9556981 1.9662282 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 499 ===> TOTAL CPU TIME: 0.7 (INIT = 0.1 + K-POINTS = 0.7) > SUM OF WALL CLOCK TIMES: 0.8 (INIT = 0.1 + K-POINTS = 0.7) Maximum WALL clock time: 248.750868082047 Maximum CPU time: 243.790000000000