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 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 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 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-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 0.109048E+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 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 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 0.313915E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-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 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+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 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6169.104 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.00000 2301 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141001 -6.5140900 -6.5140686 -6.5140547 -6.5119984 -6.5119831 -6.5116815 -6.5116768 -6.5045888 -6.5045796 -6.5045447 -6.5044925 -5.7619284 -5.7619258 -3.3037090 -3.3037035 -3.2772438 -3.2772429 -3.2565243 -3.2565231 -1.5163242 -1.5161159 -1.5103383 -1.5102027 -1.5087045 -1.5080475 -1.5055511 -1.5051530 -1.5037919 -1.5034280 -1.5027138 -1.5021728 -1.5019787 -1.5018568 -1.5012914 -1.5011643 -1.4993806 -1.4990682 -1.4969763 -1.4965875 -0.2811528 -0.1916654 -0.1245953 -0.0773747 0.1994007 0.2537933 0.3252455 0.4436851 0.4776885 0.4943815 0.5016952 0.5058732 0.5058778 0.5147077 0.5217607 0.5347206 0.5468943 0.5584749 0.7500194 0.7772154 0.7980579 0.8144741 0.9014837 0.9417572 0.9532759 0.9972753 1.0114994 1.1052108 1.1454934 1.1518652 1.2044650 1.2423294 1.3095971 1.3606894 1.4015679 1.4158738 1.4530099 1.4547815 1.5158837 1.5562894 1.5717785 1.6074488 1.6515144 1.6834813 1.6998396 1.7450419 1.8037527 1.8115031 1.8227016 1.8360031 1.8716573 1.8829899 1.9028926 1.9396785 1.9460233 1.9764570 1.9942046 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 97 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 1243.191 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.02222 2302 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141016 -6.5140838 -6.5140697 -6.5140579 -6.5119985 -6.5119884 -6.5116785 -6.5116733 -6.5045863 -6.5045801 -6.5045448 -6.5044933 -5.7619280 -5.7619255 -3.3037145 -3.3037097 -3.2772432 -3.2772421 -3.2565237 -3.2565226 -1.5162893 -1.5159960 -1.5102577 -1.5101013 -1.5087314 -1.5081190 -1.5055599 -1.5051313 -1.5037632 -1.5033886 -1.5027128 -1.5021500 -1.5019521 -1.5019252 -1.5013133 -1.5011979 -1.4993795 -1.4990553 -1.4970042 -1.4965973 -0.2806335 -0.1911974 -0.1240894 -0.0769188 0.1999106 0.2542351 0.3255371 0.4438341 0.4766677 0.4951800 0.5002745 0.5049281 0.5075067 0.5140344 0.5223245 0.5347329 0.5472917 0.5586717 0.7501908 0.7768327 0.7976986 0.8106594 0.9013302 0.9341375 0.9478253 0.9991668 1.0052011 1.1059363 1.1513953 1.1553140 1.2095777 1.2434678 1.3142678 1.3544697 1.4008376 1.4094619 1.4425656 1.4648554 1.5193032 1.5491060 1.5902437 1.6101094 1.6508081 1.6724263 1.7048724 1.7426322 1.7971827 1.8108376 1.8235877 1.8254953 1.8714644 1.8847828 1.9108635 1.9361131 1.9569088 1.9798906 1.9950820 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.04444 2303 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141021 -6.5140862 -6.5140695 -6.5140632 -6.5119969 -6.5119870 -6.5116771 -6.5116716 -6.5045851 -6.5045790 -6.5045430 -6.5044919 -5.7619270 -5.7619245 -3.3037324 -3.3037268 -3.2772416 -3.2772396 -3.2565219 -3.2565211 -1.5161843 -1.5159049 -1.5101268 -1.5099653 -1.5087595 -1.5081965 -1.5055496 -1.5051607 -1.5037250 -1.5033463 -1.5026957 -1.5021083 -1.5019872 -1.5019553 -1.5013453 -1.5012431 -1.4993451 -1.4990416 -1.4969879 -1.4965990 -0.2790763 -0.1897951 -0.1225728 -0.0755509 0.2014387 0.2555544 0.3264055 0.4442735 0.4740335 0.4970586 0.4975028 0.5037128 0.5093634 0.5125446 0.5235830 0.5347036 0.5481685 0.5594042 0.7506268 0.7744134 0.7948364 0.8034823 0.9002040 0.9148146 0.9337713 0.9882531 1.0029047 1.1076413 1.1580977 1.1723212 1.2236012 1.2479215 1.3251755 1.3349737 1.3974240 1.4043783 1.4292593 1.4659622 1.5289535 1.5631487 1.5962197 1.6209735 1.6522348 1.6654759 1.7025963 1.7348826 1.7768781 1.8011462 1.8210746 1.8305203 1.8529939 1.8960208 1.9249253 1.9468882 1.9575525 1.9991752 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1214.159 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.06667 2304 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141049 -6.5140902 -6.5140717 -6.5140690 -6.5119970 -6.5119883 -6.5116763 -6.5116719 -6.5045833 -6.5045790 -6.5045426 -6.5044931 -5.7619254 -5.7619229 -3.3037611 -3.3037561 -3.2772389 -3.2772372 -3.2565196 -3.2565182 -1.5160301 -1.5157127 -1.5099216 -1.5098050 -1.5088684 -1.5082868 -1.5056131 -1.5052116 -1.5036679 -1.5032953 -1.5026866 -1.5020985 -1.5020534 -1.5020038 -1.5014252 -1.5012912 -1.4993250 -1.4990271 -1.4969893 -1.4966317 -0.2764834 -0.1874629 -0.1200485 -0.0732768 0.2039778 0.2577356 0.3278224 0.4449773 0.4704437 0.4942581 0.4991983 0.5020683 0.5100256 0.5116913 0.5250337 0.5344992 0.5487437 0.5609784 0.7507598 0.7649205 0.7892759 0.8012785 0.8880901 0.8955571 0.9180686 0.9642882 1.0065568 1.1096706 1.1618422 1.1993874 1.2371290 1.2621369 1.3066737 1.3364170 1.3860511 1.3954400 1.4354306 1.4595302 1.5514400 1.5734361 1.5925452 1.6213665 1.6660892 1.6696973 1.6937933 1.7277950 1.7556914 1.7853290 1.8128144 1.8209293 1.8691377 1.8929424 1.9273988 1.9656453 1.9681039 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.376 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.08889 2305 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141072 -6.5140939 -6.5140767 -6.5140735 -6.5119957 -6.5119889 -6.5116759 -6.5116710 -6.5045831 -6.5045778 -6.5045401 -6.5044928 -5.7619231 -5.7619207 -3.3038005 -3.3037961 -3.2772350 -3.2772336 -3.2565162 -3.2565147 -1.5157906 -1.5154744 -1.5096614 -1.5095144 -1.5089611 -1.5083982 -1.5056810 -1.5052873 -1.5035879 -1.5032316 -1.5026777 -1.5021409 -1.5020670 -1.5020236 -1.5015256 -1.5013613 -1.4993062 -1.4990027 -1.4969744 -1.4966396 -0.2728585 -0.1842082 -0.1165220 -0.0701055 0.2075159 0.2607506 0.3297438 0.4459057 0.4662805 0.4909791 0.4986512 0.5022511 0.5084040 0.5125694 0.5264265 0.5339866 0.5484175 0.5634310 0.7424605 0.7553963 0.7876563 0.8008442 0.8605059 0.8769294 0.9115758 0.9363373 1.0098036 1.1116319 1.1631249 1.2268301 1.2455347 1.2792530 1.2892307 1.3288139 1.3754029 1.3899474 1.4445610 1.4762571 1.5420347 1.5883805 1.5986623 1.6200639 1.6535645 1.6793445 1.6997460 1.7269374 1.7437574 1.7735402 1.7903891 1.8179628 1.8832385 1.8971615 1.9282239 1.9754758 1.9798721 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.11111 2306 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141119 -6.5140984 -6.5140829 -6.5140793 -6.5119947 -6.5119882 -6.5116753 -6.5116708 -6.5045821 -6.5045766 -6.5045379 -6.5044926 -5.7619203 -5.7619179 -3.3038499 -3.3038460 -3.2772303 -3.2772290 -3.2565120 -3.2565105 -1.5155119 -1.5151946 -1.5093157 -1.5092459 -1.5089711 -1.5085129 -1.5057913 -1.5053904 -1.5035047 -1.5031661 -1.5026613 -1.5022225 -1.5021225 -1.5019790 -1.5016398 -1.5014708 -1.4992832 -1.4989756 -1.4969727 -1.4966402 -0.2682072 -0.1800424 -0.1120011 -0.0660506 0.2120352 0.2645556 0.3321019 0.4469899 0.4617336 0.4877090 0.4955390 0.5034493 0.5068381 0.5127064 0.5275454 0.5331392 0.5472577 0.5662247 0.7222406 0.7553427 0.7867570 0.7998932 0.8340158 0.8522491 0.9052828 0.9119419 1.0127433 1.1132243 1.1607832 1.2302543 1.2558076 1.2777774 1.2960629 1.3227612 1.3610231 1.4003800 1.4630002 1.4981035 1.5220755 1.5878619 1.6067678 1.6165981 1.6424138 1.6831609 1.6977405 1.7276879 1.7478797 1.7659763 1.7894887 1.8103114 1.8790137 1.9129425 1.9395970 1.9720472 1.9812946 1.9956062 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.13333 2307 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141090 -6.5141072 -6.5140887 -6.5140860 -6.5119941 -6.5119860 -6.5116723 -6.5116719 -6.5045799 -6.5045748 -6.5045355 -6.5044918 -5.7619169 -5.7619146 -3.3039078 -3.3039049 -3.2772249 -3.2772234 -3.2565061 -3.2565055 -1.5151391 -1.5148960 -1.5093121 -1.5089443 -1.5086692 -1.5085671 -1.5058956 -1.5054893 -1.5034045 -1.5030988 -1.5025898 -1.5023580 -1.5021704 -1.5019199 -1.5017453 -1.5015742 -1.4992539 -1.4989293 -1.4969743 -1.4966226 -0.2625370 -0.1749814 -0.1064970 -0.0611315 0.2175112 0.2690880 0.3348052 0.4480952 0.4569564 0.4843001 0.4914119 0.5026548 0.5060966 0.5113367 0.5281187 0.5322877 0.5458082 0.5685824 0.7023153 0.7555722 0.7803134 0.7972541 0.8136611 0.8300808 0.8759790 0.9116609 1.0154262 1.1140631 1.1525491 1.2197693 1.2501971 1.2678333 1.3039844 1.3266634 1.3760341 1.4107330 1.4803163 1.4962755 1.5265131 1.5815030 1.5964454 1.6079347 1.6479864 1.6788651 1.6921096 1.7262608 1.7542271 1.7678685 1.7981910 1.8170359 1.8827047 1.9134878 1.9475670 1.9631061 1.9760348 1.9998647 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.15556 2308 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141204 -6.5141143 -6.5140981 -6.5140925 -6.5119935 -6.5119874 -6.5116719 -6.5116712 -6.5045792 -6.5045735 -6.5045351 -6.5044929 -5.7619130 -5.7619109 -3.3039746 -3.3039714 -3.2772184 -3.2772172 -3.2565006 -3.2564999 -1.5147619 -1.5145500 -1.5094946 -1.5089638 -1.5083119 -1.5082343 -1.5060426 -1.5055878 -1.5033158 -1.5030501 -1.5026149 -1.5024898 -1.5021841 -1.5019172 -1.5018353 -1.5017385 -1.4992263 -1.4988871 -1.4969946 -1.4966635 -0.2558582 -0.1690464 -0.1000247 -0.0553754 0.2239090 0.2742554 0.3377315 0.4484887 0.4526215 0.4798671 0.4861810 0.4998152 0.5039640 0.5096166 0.5281757 0.5316823 0.5446932 0.5697375 0.6854729 0.7532293 0.7639238 0.7882514 0.8031011 0.8195755 0.8482360 0.9121326 1.0177429 1.1135270 1.1377763 1.2095353 1.2377812 1.2509556 1.2883161 1.3669129 1.3862935 1.4247152 1.4749203 1.5041990 1.5203187 1.5822268 1.5883952 1.6076764 1.6532594 1.6694737 1.6819374 1.7283131 1.7666446 1.7713776 1.7969220 1.8528317 1.8830595 1.9115473 1.9372529 1.9495971 1.9849230 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.17778 2309 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141299 -6.5141202 -6.5141081 -6.5141015 -6.5119919 -6.5119866 -6.5116727 -6.5116715 -6.5045789 -6.5045718 -6.5045348 -6.5044940 -5.7619088 -5.7619069 -3.3040478 -3.3040451 -3.2772113 -3.2772111 -3.2564948 -3.2564943 -1.5144020 -1.5141846 -1.5096519 -1.5091176 -1.5078121 -1.5077372 -1.5062092 -1.5057343 -1.5032802 -1.5030428 -1.5027378 -1.5025868 -1.5021364 -1.5020426 -1.5019007 -1.5017620 -1.4992062 -1.4988607 -1.4970152 -1.4966528 -0.2481846 -0.1622662 -0.0926036 -0.0488182 0.2311805 0.2799259 0.3407220 0.4447603 0.4519022 0.4713217 0.4808481 0.4945633 0.5010860 0.5084523 0.5279712 0.5306647 0.5443143 0.5690625 0.6727027 0.7428065 0.7463379 0.7739914 0.7988701 0.8164899 0.8291249 0.9121289 1.0193647 1.1104562 1.1200710 1.1977982 1.2237021 1.2303399 1.2876003 1.3765094 1.4095292 1.4294467 1.4836138 1.4952287 1.5005525 1.5760155 1.5996776 1.6150956 1.6497424 1.6717435 1.6840651 1.7232871 1.7650566 1.7824693 1.8152272 1.8713221 1.8926631 1.9102390 1.9294697 1.9332005 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3046.049 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.379 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.20000 2310 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141415 -6.5141295 -6.5141188 -6.5141145 -6.5119919 -6.5119881 -6.5116729 -6.5116709 -6.5045800 -6.5045724 -6.5045319 -6.5044948 -5.7619043 -5.7619025 -3.3041259 -3.3041245 -3.2772041 -3.2772038 -3.2564886 -3.2564882 -1.5139899 -1.5138259 -1.5098643 -1.5093529 -1.5072820 -1.5071828 -1.5063530 -1.5058821 -1.5033280 -1.5030554 -1.5028953 -1.5026856 -1.5022861 -1.5020615 -1.5019753 -1.5016561 -1.4991724 -1.4988342 -1.4970308 -1.4966750 -0.2395334 -0.1546785 -0.0842614 -0.0415095 0.2392562 0.2859008 0.3435788 0.4379878 0.4527047 0.4574192 0.4758519 0.4887726 0.4988795 0.5064265 0.5268683 0.5289162 0.5447376 0.5663460 0.6639920 0.7269514 0.7295273 0.7617475 0.7893201 0.8156724 0.8261650 0.9110481 1.0196804 1.0997723 1.1079131 1.1845039 1.1936586 1.2303712 1.2924183 1.3612550 1.4228700 1.4358819 1.4746709 1.4827155 1.4995830 1.5744374 1.6003360 1.6198083 1.6642677 1.6754618 1.6916469 1.7348916 1.7573142 1.7889092 1.8272743 1.8730889 1.9015924 1.9113931 1.9246254 1.9429397 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4492.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.22222 2311 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141505 -6.5141335 -6.5141269 -6.5141226 -6.5119885 -6.5119869 -6.5116711 -6.5116689 -6.5045790 -6.5045695 -6.5045260 -6.5044919 -5.7618996 -5.7618980 -3.3042076 -3.3042067 -3.2771963 -3.2771958 -3.2564815 -3.2564807 -1.5135703 -1.5134382 -1.5100550 -1.5095375 -1.5068134 -1.5066027 -1.5063617 -1.5059603 -1.5034312 -1.5031596 -1.5028538 -1.5027205 -1.5024269 -1.5020972 -1.5017795 -1.5014994 -1.4991308 -1.4987564 -1.4969990 -1.4966735 -0.2299273 -0.1463331 -0.0750321 -0.0335161 0.2480287 0.2918761 0.3460510 0.4263171 0.4429357 0.4539563 0.4699355 0.4835215 0.4960645 0.5035201 0.5235982 0.5270569 0.5457303 0.5621538 0.6586890 0.7087576 0.7187871 0.7446043 0.7831160 0.8186129 0.8294892 0.9082436 1.0178910 1.0858343 1.1000984 1.1618479 1.1752050 1.2343020 1.2979329 1.3438697 1.4089109 1.4323563 1.4522933 1.4714197 1.5194928 1.5685128 1.6022482 1.6278931 1.6755733 1.6845233 1.7091931 1.7489856 1.7595623 1.7990456 1.8142882 1.8796418 1.8869227 1.9160829 1.9333360 1.9826110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.020 577.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.24444 2312 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141590 -6.5141429 -6.5141309 -6.5141301 -6.5119853 -6.5119812 -6.5116687 -6.5116666 -6.5045748 -6.5045662 -6.5045196 -6.5044877 -5.7618947 -5.7618932 -3.3042917 -3.3042905 -3.2771879 -3.2771870 -3.2564737 -3.2564727 -1.5131592 -1.5130419 -1.5102166 -1.5097186 -1.5067876 -1.5063203 -1.5058721 -1.5057848 -1.5035473 -1.5033050 -1.5028648 -1.5026489 -1.5026213 -1.5020977 -1.5015463 -1.5012976 -1.4990600 -1.4987074 -1.4969352 -1.4966426 -0.2193962 -0.1372969 -0.0649627 -0.0249288 0.2573090 0.2973645 0.3478418 0.4070968 0.4340601 0.4534773 0.4630076 0.4784634 0.4903571 0.5015956 0.5186667 0.5244656 0.5469539 0.5577337 0.6559739 0.6927408 0.7126464 0.7264429 0.7801491 0.8235433 0.8345285 0.9030900 1.0136434 1.0758667 1.0921983 1.1333057 1.1663875 1.2399245 1.2998583 1.3309786 1.3851551 1.4145359 1.4384903 1.4554045 1.5192286 1.5729365 1.6003056 1.6590236 1.6756419 1.6848393 1.7369704 1.7573992 1.7636509 1.8026043 1.8284070 1.8629567 1.8688797 1.9312208 1.9661869 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.26667 2313 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141637 -6.5141494 -6.5141351 -6.5141329 -6.5119864 -6.5119799 -6.5116676 -6.5116635 -6.5045731 -6.5045637 -6.5045155 -6.5044867 -5.7618898 -5.7618884 -3.3043757 -3.3043737 -3.2771800 -3.2771791 -3.2564665 -3.2564652 -1.5127646 -1.5126397 -1.5104127 -1.5099286 -1.5069210 -1.5063708 -1.5052138 -1.5051624 -1.5036842 -1.5034286 -1.5029878 -1.5027979 -1.5025621 -1.5020872 -1.5012963 -1.5010632 -1.4990020 -1.4986702 -1.4969407 -1.4966515 -0.2079784 -0.1276596 -0.0541159 -0.0158714 0.2667004 0.3016149 0.3486210 0.3853359 0.4274080 0.4471707 0.4584027 0.4735406 0.4818212 0.5011538 0.5129359 0.5207917 0.5479765 0.5542676 0.6550555 0.6803002 0.7058184 0.7151674 0.7773570 0.8299440 0.8401516 0.8952546 1.0079075 1.0692948 1.0850941 1.1079447 1.1585611 1.2461302 1.2928830 1.3271596 1.3600446 1.3917004 1.4214496 1.4463008 1.5048569 1.5526112 1.6343245 1.6625611 1.6820018 1.7021563 1.7333971 1.7574292 1.7950166 1.8063750 1.8393921 1.8477531 1.8755771 1.9460561 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.020 569.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.28889 2314 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141741 -6.5141652 -6.5141500 -6.5141457 -6.5119861 -6.5119788 -6.5116673 -6.5116656 -6.5045770 -6.5045613 -6.5045126 -6.5044835 -5.7618851 -5.7618837 -3.3044604 -3.3044576 -3.2771723 -3.2771716 -3.2564596 -3.2564585 -1.5124454 -1.5122862 -1.5106037 -1.5102059 -1.5070982 -1.5066172 -1.5047246 -1.5046433 -1.5038196 -1.5035956 -1.5032557 -1.5030001 -1.5025032 -1.5020809 -1.5010646 -1.5008513 -1.4989536 -1.4986752 -1.4969376 -1.4966179 -0.1957245 -0.1175430 -0.0425775 -0.0065139 0.2751668 0.3037203 0.3480135 0.3648169 0.4211514 0.4349437 0.4549548 0.4685921 0.4737731 0.5011269 0.5074169 0.5163056 0.5479423 0.5526755 0.6551741 0.6715312 0.6949584 0.7142548 0.7738741 0.8376037 0.8454344 0.8851247 1.0024482 1.0614323 1.0786583 1.0906332 1.1507332 1.2516140 1.2803330 1.3232285 1.3392373 1.3723838 1.4027521 1.4372765 1.4952720 1.5278133 1.6314226 1.6891052 1.6915559 1.7085367 1.7193255 1.7776523 1.8024997 1.8096566 1.8307064 1.8700998 1.9036878 1.9681541 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.31111 2315 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141868 -6.5141794 -6.5141635 -6.5141542 -6.5119841 -6.5119791 -6.5116673 -6.5116663 -6.5045794 -6.5045611 -6.5045096 -6.5044836 -5.7618805 -5.7618793 -3.3045412 -3.3045394 -3.2771649 -3.2771641 -3.2564530 -3.2564522 -1.5121655 -1.5119782 -1.5107811 -1.5104349 -1.5072623 -1.5068530 -1.5043628 -1.5041285 -1.5039407 -1.5036399 -1.5034894 -1.5031724 -1.5024403 -1.5020631 -1.5008035 -1.5006020 -1.4988957 -1.4986555 -1.4969414 -1.4966816 -0.1827021 -0.1071129 -0.0304622 0.0029154 0.2795037 0.3040657 0.3447255 0.3492544 0.4126610 0.4231300 0.4491823 0.4601591 0.4719264 0.4994553 0.5042347 0.5114971 0.5464607 0.5529928 0.6555889 0.6661118 0.6871042 0.7158274 0.7698890 0.8457060 0.8491176 0.8745736 0.9984757 1.0464382 1.0761992 1.0828032 1.1434421 1.2505563 1.2699500 1.3066486 1.3278453 1.3586931 1.3905769 1.4251539 1.4926192 1.5039738 1.6101529 1.6820850 1.6988912 1.7134883 1.7458919 1.7654025 1.7986678 1.8248145 1.8474081 1.9122218 1.9279695 1.9934439 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.942 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.33333 2316 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141983 -6.5141884 -6.5141742 -6.5141669 -6.5119829 -6.5119788 -6.5116666 -6.5116659 -6.5045783 -6.5045589 -6.5045067 -6.5044828 -5.7618762 -5.7618750 -3.3046179 -3.3046159 -3.2771578 -3.2771571 -3.2564461 -3.2564458 -1.5119217 -1.5116909 -1.5109203 -1.5106457 -1.5074095 -1.5070655 -1.5043087 -1.5041202 -1.5038447 -1.5036159 -1.5033256 -1.5031519 -1.5023905 -1.5020502 -1.5005084 -1.5003447 -1.4988677 -1.4986224 -1.4968946 -1.4967051 -0.1689988 -0.0965994 -0.0179304 0.0121107 0.2744816 0.3049669 0.3369030 0.3425818 0.3978130 0.4181919 0.4422430 0.4512615 0.4730037 0.4954479 0.5036657 0.5071272 0.5445717 0.5538527 0.6557197 0.6634212 0.6832546 0.7175433 0.7660950 0.8442401 0.8566145 0.8681642 0.9961718 1.0303918 1.0759144 1.0792582 1.1380823 1.2338182 1.2704144 1.2846984 1.3194837 1.3455820 1.3870253 1.4163321 1.4762557 1.5000773 1.5869444 1.6552312 1.7032342 1.7206180 1.7419147 1.7662214 1.8112805 1.8356679 1.8904106 1.9398655 1.9628880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4900.000 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= 0.33333 0.18182 0.35556 2317 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5141964 -6.5141755 -6.5141732 -6.5119803 -6.5119760 -6.5116647 -6.5116646 -6.5045768 -6.5045570 -6.5045029 -6.5044801 -5.7618721 -5.7618710 -3.3046880 -3.3046857 -3.2771508 -3.2771500 -3.2564397 -3.2564394 -1.5117436 -1.5114385 -1.5110145 -1.5107084 -1.5075026 -1.5072271 -1.5043696 -1.5042513 -1.5038996 -1.5037546 -1.5028041 -1.5027959 -1.5022713 -1.5020001 -1.5002430 -1.5000862 -1.4987995 -1.4985623 -1.4968887 -1.4966994 -0.1547341 -0.0863235 -0.0052024 0.0206797 0.2622688 0.3019670 0.3343099 0.3371019 0.3808624 0.4175252 0.4357973 0.4437739 0.4746741 0.4913340 0.5015293 0.5051480 0.5427689 0.5545994 0.6556596 0.6624365 0.6829452 0.7183194 0.7632058 0.8336321 0.8657135 0.8676274 0.9948391 1.0185572 1.0691089 1.0840168 1.1353736 1.2110738 1.2607603 1.2728422 1.3124352 1.3333147 1.3850065 1.4175181 1.4541408 1.5067535 1.5637440 1.6288338 1.7011867 1.7093053 1.7349706 1.7622463 1.8444938 1.8544993 1.9345075 1.9587407 1.9907260 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3238.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.389 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.37778 2318 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142109 -6.5142088 -6.5141813 -6.5141776 -6.5119782 -6.5119751 -6.5116665 -6.5116638 -6.5045763 -6.5045580 -6.5045003 -6.5044779 -5.7618683 -5.7618675 -3.3047504 -3.3047494 -3.2771451 -3.2771441 -3.2564347 -3.2564340 -1.5116826 -1.5112013 -1.5111365 -1.5107105 -1.5076332 -1.5074112 -1.5044870 -1.5043934 -1.5040308 -1.5039174 -1.5024696 -1.5023752 -1.5020950 -1.5019302 -1.5000042 -1.4998161 -1.4987521 -1.4985412 -1.4968794 -1.4967053 -0.1400711 -0.0767352 0.0074139 0.0281625 0.2485434 0.2932610 0.3226604 0.3446935 0.3639760 0.4190403 0.4313181 0.4381016 0.4760103 0.4874263 0.4983537 0.5045268 0.5412890 0.5549849 0.6558590 0.6622044 0.6851651 0.7178580 0.7612746 0.8210711 0.8656667 0.8766083 0.9936373 1.0125078 1.0623822 1.0906883 1.1343992 1.1874353 1.2378428 1.2709610 1.3020540 1.3285692 1.3833846 1.4233358 1.4383043 1.5146994 1.5421920 1.6031915 1.6842811 1.6914871 1.7417684 1.7609560 1.8555800 1.8971477 1.9629859 1.9864333 1.9943786 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.070 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.40000 2319 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142160 -6.5142144 -6.5141871 -6.5141851 -6.5119773 -6.5119767 -6.5116653 -6.5116627 -6.5045760 -6.5045578 -6.5044993 -6.5044770 -5.7618653 -5.7618645 -3.3048058 -3.3048037 -3.2771400 -3.2771391 -3.2564303 -3.2564294 -1.5116654 -1.5112968 -1.5110265 -1.5106333 -1.5076877 -1.5075250 -1.5045849 -1.5044947 -1.5041740 -1.5040561 -1.5023872 -1.5021233 -1.5018448 -1.5017533 -1.4997332 -1.4996108 -1.4987029 -1.4985214 -1.4968641 -1.4967488 -0.1252340 -0.0684484 0.0194936 0.0341155 0.2364831 0.2828886 0.3083240 0.3459658 0.3566866 0.4202872 0.4296698 0.4350802 0.4762024 0.4837083 0.4959941 0.5034861 0.5403782 0.5548836 0.6564172 0.6623324 0.6888170 0.7167729 0.7594917 0.8092858 0.8638584 0.8855655 0.9927551 1.0110239 1.0589669 1.0976016 1.1331848 1.1651415 1.2163003 1.2671889 1.2856384 1.3339635 1.3796893 1.4194489 1.4425892 1.5154197 1.5312904 1.5787616 1.6584580 1.6768276 1.7497465 1.7636372 1.8662834 1.9320060 1.9719360 1.9972103 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4837.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.42222 2320 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142191 -6.5141935 -6.5141884 -6.5119790 -6.5119746 -6.5116650 -6.5116631 -6.5045760 -6.5045588 -6.5044978 -6.5044757 -5.7618627 -5.7618621 -3.3048509 -3.3048494 -3.2771362 -3.2771352 -3.2564267 -3.2564255 -1.5116829 -1.5114229 -1.5108937 -1.5105246 -1.5077780 -1.5076285 -1.5046492 -1.5046011 -1.5042792 -1.5041219 -1.5023314 -1.5020229 -1.5015765 -1.5014969 -1.4995519 -1.4994427 -1.4986726 -1.4985006 -1.4968771 -1.4967629 -0.1105351 -0.0622585 0.0304723 0.0382869 0.2276040 0.2731654 0.2938299 0.3297555 0.3678597 0.4197493 0.4280425 0.4374415 0.4744550 0.4803865 0.4947795 0.5019329 0.5402029 0.5542400 0.6571733 0.6626457 0.6929331 0.7160305 0.7571189 0.7988748 0.8622088 0.8926834 0.9917099 1.0132924 1.0609873 1.1020580 1.1289810 1.1473442 1.1982262 1.2635035 1.2681787 1.3440342 1.3693753 1.4221748 1.4497311 1.5047570 1.5367845 1.5578100 1.6329847 1.6604017 1.7570629 1.7683194 1.8768856 1.9442473 1.9805434 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4232.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3009.857 Mflops Seclr4(Backtransform (CPU)) : 0.010 1080.925 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.44444 2321 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142239 -6.5141966 -6.5141919 -6.5119787 -6.5119744 -6.5116654 -6.5116640 -6.5045770 -6.5045596 -6.5044955 -6.5044760 -5.7618607 -5.7618602 -3.3048857 -3.3048840 -3.2771331 -3.2771320 -3.2564236 -3.2564228 -1.5117273 -1.5115087 -1.5107862 -1.5104525 -1.5078356 -1.5077224 -1.5047102 -1.5046491 -1.5043394 -1.5042206 -1.5022978 -1.5019765 -1.5013476 -1.5012749 -1.4994050 -1.4993257 -1.4986836 -1.4985100 -1.4968658 -1.4967792 -0.0964078 -0.0590604 0.0395395 0.0409046 0.2224059 0.2645056 0.2823616 0.3139470 0.3789634 0.4182326 0.4265385 0.4424774 0.4711026 0.4773463 0.4945868 0.5001484 0.5407311 0.5531192 0.6579345 0.6629954 0.6967023 0.7160505 0.7548093 0.7893822 0.8621086 0.8970379 0.9898054 1.0200148 1.0682455 1.0980710 1.1224959 1.1359991 1.1873199 1.2470855 1.2662397 1.3480625 1.3644918 1.4325310 1.4461335 1.5052793 1.5277551 1.5559832 1.6082567 1.6440183 1.7628677 1.7735271 1.8873066 1.9384383 1.9932077 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1071.849 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.18182 0.46667 2322 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142272 -6.5141996 -6.5141983 -6.5119768 -6.5119742 -6.5116662 -6.5116642 -6.5045769 -6.5045588 -6.5044943 -6.5044759 -5.7618593 -5.7618589 -3.3049093 -3.3049081 -3.2771309 -3.2771296 -3.2564217 -3.2564207 -1.5117672 -1.5115651 -1.5107140 -1.5104285 -1.5078766 -1.5077952 -1.5047516 -1.5047192 -1.5043935 -1.5043518 -1.5022723 -1.5019580 -1.5011941 -1.5011127 -1.4993042 -1.4992456 -1.4986584 -1.4984947 -1.4968701 -1.4968019 -0.0834503 -0.0596022 0.0419338 0.0464334 0.2205003 0.2562352 0.2774430 0.2997928 0.3884546 0.4160434 0.4262486 0.4468739 0.4681439 0.4740948 0.4950214 0.4984667 0.5417054 0.5517651 0.6585315 0.6632717 0.6996354 0.7162591 0.7542935 0.7805845 0.8636269 0.8985027 0.9881656 1.0302165 1.0791081 1.0848142 1.1186388 1.1252707 1.1869316 1.2291288 1.2693050 1.3374763 1.3773473 1.4304933 1.4490286 1.5039409 1.5220596 1.5655565 1.5849135 1.6291187 1.7668189 1.7779446 1.8974533 1.9287896 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.18182 0.48889 2323 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142336 -6.5142325 -6.5142020 -6.5141996 -6.5119772 -6.5119733 -6.5116672 -6.5116645 -6.5045739 -6.5045605 -6.5044914 -6.5044770 -5.7618586 -5.7618584 -3.3049212 -3.3049208 -3.2771300 -3.2771285 -3.2564205 -3.2564198 -1.5117835 -1.5116076 -1.5106938 -1.5104021 -1.5079376 -1.5078468 -1.5047906 -1.5047692 -1.5044244 -1.5043968 -1.5022624 -1.5019360 -1.5011085 -1.5010246 -1.4992504 -1.4992240 -1.4986322 -1.4984869 -1.4968555 -1.4968122 -0.0724724 -0.0641120 0.0424424 0.0499383 0.2205228 0.2503608 0.2792059 0.2887188 0.3945185 0.4139900 0.4265926 0.4489358 0.4677824 0.4708386 0.4957566 0.4971179 0.5425658 0.5507149 0.6588572 0.6634170 0.7013809 0.7161124 0.7558379 0.7740273 0.8652815 0.8983459 0.9874517 1.0407337 1.0709817 1.0929613 1.1079784 1.1205653 1.1941274 1.2140215 1.2724679 1.3295407 1.3927994 1.4146391 1.4659025 1.4850544 1.5390870 1.5605680 1.5760105 1.6186781 1.7688060 1.7804252 1.9070515 1.9189825 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= 0.33333 0.22727 0.00000 2324 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140983 -6.5140816 -6.5140685 -6.5140557 -6.5120011 -6.5119899 -6.5116777 -6.5116720 -6.5045851 -6.5045762 -6.5045450 -6.5044976 -5.7619282 -5.7619260 -3.3037079 -3.3037044 -3.2772438 -3.2772431 -3.2565238 -3.2565233 -1.5162737 -1.5160090 -1.5103080 -1.5101338 -1.5087314 -1.5081584 -1.5055527 -1.5051063 -1.5037432 -1.5033143 -1.5027881 -1.5022224 -1.5018615 -1.5018187 -1.5013190 -1.5012278 -1.4993353 -1.4990234 -1.4970472 -1.4966219 -0.2768107 -0.1920812 -0.1330309 -0.0813206 0.2093145 0.2693811 0.3295115 0.4370855 0.4761300 0.4936267 0.5001622 0.5036582 0.5074124 0.5154275 0.5183578 0.5355851 0.5416103 0.5560263 0.7423343 0.7641184 0.7995805 0.8196285 0.8954440 0.9416333 0.9455607 0.9924561 1.0088961 1.1114206 1.1470783 1.1705923 1.2149186 1.2539933 1.3134594 1.3525439 1.4001145 1.4264628 1.4636177 1.4686435 1.5328930 1.5633030 1.5705441 1.5874119 1.6532801 1.6759434 1.6882916 1.7652638 1.7895813 1.7899393 1.8076848 1.8424199 1.8574393 1.8777082 1.8906091 1.9230259 1.9367096 1.9640882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.02222 2325 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140986 -6.5140836 -6.5140686 -6.5140541 -6.5119990 -6.5119865 -6.5116780 -6.5116715 -6.5045839 -6.5045754 -6.5045445 -6.5044963 -5.7619278 -5.7619256 -3.3037142 -3.3037093 -3.2772431 -3.2772424 -3.2565234 -3.2565226 -1.5162448 -1.5159952 -1.5102324 -1.5101078 -1.5086906 -1.5081270 -1.5055336 -1.5051403 -1.5037263 -1.5033080 -1.5027759 -1.5022136 -1.5018923 -1.5018125 -1.5013072 -1.5012261 -1.4993271 -1.4990146 -1.4970121 -1.4966071 -0.2762927 -0.1916157 -0.1325165 -0.0808610 0.2098133 0.2698102 0.3297908 0.4372494 0.4750333 0.4945022 0.4981971 0.5047763 0.5075886 0.5143325 0.5193738 0.5355626 0.5422124 0.5560232 0.7425242 0.7642568 0.7982524 0.8161998 0.8953443 0.9355964 0.9384350 0.9941647 1.0025994 1.1123820 1.1540281 1.1759216 1.2172625 1.2549420 1.3183916 1.3502332 1.3992383 1.4173893 1.4520939 1.4796189 1.5303420 1.5582687 1.5789052 1.5997492 1.6474278 1.6697280 1.6972590 1.7600686 1.7748267 1.8028094 1.8089050 1.8300744 1.8554852 1.8781510 1.8967888 1.9249098 1.9502186 1.9639811 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5221.798 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.04444 2326 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141010 -6.5140868 -6.5140693 -6.5140630 -6.5119967 -6.5119889 -6.5116766 -6.5116699 -6.5045813 -6.5045757 -6.5045456 -6.5044964 -5.7619269 -5.7619246 -3.3037322 -3.3037270 -3.2772414 -3.2772400 -3.2565219 -3.2565206 -1.5161678 -1.5159062 -1.5101236 -1.5099786 -1.5087399 -1.5082310 -1.5055630 -1.5051609 -1.5036874 -1.5032860 -1.5027683 -1.5021696 -1.5019424 -1.5019168 -1.5013758 -1.5012595 -1.4992965 -1.4990127 -1.4970025 -1.4966415 -0.2747394 -0.1902203 -0.1309742 -0.0794851 0.2113060 0.2710918 0.3306176 0.4377303 0.4722291 0.4946498 0.4969521 0.5044295 0.5092128 0.5123819 0.5211095 0.5354144 0.5437880 0.5560712 0.7430726 0.7644775 0.7912595 0.8102626 0.8943904 0.9175320 0.9228831 0.9855327 0.9976602 1.1145815 1.1730633 1.1866720 1.2261471 1.2581342 1.3311002 1.3385740 1.3971480 1.4075954 1.4350914 1.4773638 1.5376267 1.5694555 1.5785575 1.6077932 1.6495688 1.6715719 1.6986561 1.7453527 1.7630614 1.8076441 1.8097972 1.8209273 1.8412351 1.8771063 1.9109062 1.9438391 1.9532769 1.9812711 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 715 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 715 4 allocate phsc 0.0 MB dimensions 715 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6092.098 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4569.073 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2866.870 Mflops Seclr4(Backtransform (CPU)) : 0.010 1226.940 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.06667 2327 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141045 -6.5140904 -6.5140719 -6.5140688 -6.5119973 -6.5119886 -6.5116758 -6.5116715 -6.5045812 -6.5045759 -6.5045431 -6.5044969 -5.7619253 -5.7619230 -3.3037609 -3.3037563 -3.2772389 -3.2772371 -3.2565195 -3.2565181 -1.5160101 -1.5157266 -1.5099167 -1.5098102 -1.5088394 -1.5083212 -1.5055885 -1.5052358 -1.5036395 -1.5032318 -1.5027554 -1.5021625 -1.5020128 -1.5019623 -1.5014628 -1.5013318 -1.4992702 -1.4989736 -1.4970082 -1.4966529 -0.2721530 -0.1878995 -0.1284071 -0.0771965 0.2137848 0.2732076 0.3319619 0.4385076 0.4684448 0.4912628 0.4994454 0.5026894 0.5102848 0.5113676 0.5229414 0.5349696 0.5456256 0.5564057 0.7439139 0.7629009 0.7770797 0.8077808 0.8868467 0.8931419 0.9078208 0.9616218 1.0009913 1.1170165 1.1921538 1.2015156 1.2414960 1.2659748 1.3175835 1.3457597 1.3903241 1.3939189 1.4382146 1.4642047 1.5494925 1.5763679 1.5795552 1.6015533 1.6666300 1.6771750 1.6931425 1.7332795 1.7554244 1.7858296 1.8102010 1.8140570 1.8545028 1.8742474 1.9129773 1.9648689 1.9714052 1.9958416 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4530.839 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.08889 2328 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141062 -6.5140935 -6.5140751 -6.5140725 -6.5119964 -6.5119886 -6.5116752 -6.5116713 -6.5045806 -6.5045749 -6.5045420 -6.5044963 -5.7619230 -5.7619208 -3.3038002 -3.3037957 -3.2772350 -3.2772335 -3.2565161 -3.2565148 -1.5157705 -1.5154846 -1.5096138 -1.5095134 -1.5089194 -1.5084289 -1.5056627 -1.5053194 -1.5035595 -1.5031722 -1.5027384 -1.5021551 -1.5020479 -1.5020084 -1.5015524 -1.5014248 -1.4992517 -1.4989524 -1.4970064 -1.4966554 -0.2685373 -0.1846606 -0.1248199 -0.0740048 0.2172351 0.2761269 0.3337720 0.4395388 0.4640923 0.4878418 0.4993000 0.5028739 0.5082007 0.5131117 0.5247594 0.5340660 0.5466653 0.5574983 0.7447735 0.7489216 0.7708855 0.8065566 0.8633393 0.8686812 0.9036227 0.9338025 1.0040389 1.1190725 1.1924140 1.2310539 1.2526702 1.2792347 1.3036772 1.3407233 1.3757933 1.3944068 1.4475715 1.4721447 1.5301155 1.5789207 1.5950107 1.5964131 1.6600383 1.6828226 1.7005095 1.7295505 1.7562105 1.7649717 1.8033046 1.8097653 1.8675030 1.8840732 1.9128795 1.9796428 1.9923239 1.9969872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for 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 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.11111 2329 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5140981 -6.5140821 -6.5140795 -6.5119951 -6.5119885 -6.5116731 -6.5116699 -6.5045798 -6.5045718 -6.5045387 -6.5044962 -5.7619201 -5.7619180 -3.3038491 -3.3038461 -3.2772302 -3.2772288 -3.2565111 -3.2565105 -1.5154888 -1.5152049 -1.5093014 -1.5092286 -1.5089639 -1.5085490 -1.5057560 -1.5054012 -1.5034737 -1.5031131 -1.5027168 -1.5022082 -1.5020580 -1.5020274 -1.5016404 -1.5015058 -1.4992271 -1.4989077 -1.4969867 -1.4966597 -0.2638980 -0.1805147 -0.1202199 -0.0699230 0.2216347 0.2798014 0.3359695 0.4407654 0.4593598 0.4845276 0.4960674 0.5046546 0.5066152 0.5138639 0.5264453 0.5326096 0.5463445 0.5594187 0.7271806 0.7459377 0.7710805 0.8026710 0.8390622 0.8430214 0.9003424 0.9075402 1.0068766 1.1203401 1.1853042 1.2440018 1.2612923 1.2914825 1.3020738 1.3252640 1.3660794 1.4077927 1.4591229 1.4907998 1.5120066 1.5706372 1.5880773 1.6004084 1.6539045 1.6863075 1.7002521 1.7226276 1.7526142 1.7748764 1.8054828 1.8073074 1.8681685 1.8987115 1.9290746 1.9792652 1.9901814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.13333 2330 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5141038 -6.5140880 -6.5140853 -6.5119937 -6.5119875 -6.5116723 -6.5116694 -6.5045789 -6.5045701 -6.5045362 -6.5044957 -5.7619168 -5.7619147 -3.3039075 -3.3039050 -3.2772246 -3.2772233 -3.2565061 -3.2565055 -1.5151159 -1.5148895 -1.5092488 -1.5089222 -1.5086521 -1.5086004 -1.5058539 -1.5055167 -1.5033759 -1.5030659 -1.5026626 -1.5023160 -1.5021188 -1.5019698 -1.5017699 -1.5016151 -1.4991979 -1.4988761 -1.4969822 -1.4966593 -0.2582430 -0.1754775 -0.1146174 -0.0649701 0.2269520 0.2841594 0.3384457 0.4420898 0.4543552 0.4812157 0.4919631 0.5032138 0.5075282 0.5126856 0.5277943 0.5309887 0.5451423 0.5614065 0.7065204 0.7460954 0.7704242 0.7906071 0.8145328 0.8292048 0.8729848 0.9060746 1.0095400 1.1203766 1.1703612 1.2376140 1.2647986 1.2828597 1.3031197 1.3293685 1.3827203 1.4171012 1.4656397 1.4919987 1.5188357 1.5598548 1.5834956 1.5951615 1.6479124 1.6835664 1.6857098 1.7257321 1.7570681 1.7861018 1.8015220 1.8327111 1.8728484 1.9062848 1.9508952 1.9678766 1.9795649 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.15556 2331 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5141139 -6.5140979 -6.5140920 -6.5119926 -6.5119870 -6.5116712 -6.5116694 -6.5045783 -6.5045688 -6.5045349 -6.5044958 -5.7619129 -5.7619110 -3.3039749 -3.3039712 -3.2772181 -3.2772171 -3.2565010 -3.2564997 -1.5147376 -1.5145507 -1.5094422 -1.5089428 -1.5083228 -1.5082376 -1.5060086 -1.5056136 -1.5032992 -1.5030266 -1.5026662 -1.5024556 -1.5021874 -1.5019395 -1.5018890 -1.5017317 -1.4991766 -1.4988470 -1.4969835 -1.4966635 -0.2515830 -0.1695698 -0.1080261 -0.0591719 0.2331421 0.2890960 0.3410565 0.4432311 0.4492749 0.4773886 0.4869228 0.5004375 0.5065893 0.5103178 0.5285429 0.5300426 0.5438267 0.5625623 0.6889848 0.7437063 0.7615748 0.7769784 0.7936360 0.8274507 0.8447290 0.9073176 1.0119158 1.1185473 1.1501276 1.2255949 1.2571692 1.2673206 1.2892505 1.3692076 1.3925433 1.4253238 1.4657126 1.4928048 1.5093053 1.5648885 1.5867001 1.5976966 1.6363719 1.6720724 1.6767680 1.7245921 1.7762740 1.7930390 1.8033061 1.8677038 1.8768703 1.9153041 1.9496335 1.9515751 1.9819463 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.974 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.17778 2332 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141252 -6.5141101 -6.5141014 -6.5119894 -6.5119840 -6.5116711 -6.5116686 -6.5045739 -6.5045675 -6.5045323 -6.5044970 -5.7619087 -5.7619069 -3.3040476 -3.3040453 -3.2772107 -3.2772100 -3.2564944 -3.2564932 -1.5143934 -1.5141913 -1.5095968 -1.5091443 -1.5078358 -1.5077201 -1.5061973 -1.5057535 -1.5032511 -1.5029870 -1.5027356 -1.5025766 -1.5021549 -1.5021092 -1.5018799 -1.5017795 -1.4991453 -1.4988166 -1.4969675 -1.4966575 -0.2439318 -0.1628200 -0.1004637 -0.0525639 0.2401411 0.2944596 0.3436152 0.4416100 0.4464397 0.4712284 0.4811764 0.4955563 0.5023616 0.5095402 0.5285298 0.5294807 0.5430043 0.5622553 0.6755664 0.7346332 0.7449436 0.7642496 0.7855836 0.8211462 0.8297385 0.9084165 1.0136725 1.1139751 1.1287078 1.2094524 1.2291864 1.2648221 1.2907932 1.3809621 1.4058973 1.4288184 1.4716680 1.4856644 1.4957117 1.5677837 1.5954853 1.6089192 1.6267137 1.6659690 1.6824257 1.7207785 1.7832875 1.7960150 1.8292522 1.8696821 1.9060690 1.9223655 1.9319682 1.9381075 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.20000 2333 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141404 -6.5141275 -6.5141173 -6.5141142 -6.5119892 -6.5119841 -6.5116712 -6.5116696 -6.5045746 -6.5045657 -6.5045312 -6.5044970 -5.7619042 -5.7619026 -3.3041252 -3.3041242 -3.2772037 -3.2772034 -3.2564875 -3.2564871 -1.5139761 -1.5138260 -1.5097896 -1.5093508 -1.5072903 -1.5071768 -1.5063172 -1.5058999 -1.5033272 -1.5029721 -1.5028429 -1.5026795 -1.5022445 -1.5020271 -1.5019661 -1.5016628 -1.4990984 -1.4987773 -1.4970022 -1.4966802 -0.2353072 -0.1552649 -0.0919554 -0.0451931 0.2478519 0.3000144 0.3458831 0.4350937 0.4472298 0.4601055 0.4758434 0.4889282 0.4997119 0.5074941 0.5265303 0.5291497 0.5429938 0.5603519 0.6662942 0.7200955 0.7275447 0.7531340 0.7799511 0.8090072 0.8335396 0.9088149 1.0141659 1.1049806 1.1102848 1.1922455 1.1992199 1.2667829 1.2967641 1.3620255 1.4220981 1.4270392 1.4460895 1.4955291 1.5028458 1.5613991 1.5959498 1.6070203 1.6563882 1.6576425 1.6984134 1.7312409 1.7765478 1.8028619 1.8481772 1.8711660 1.9075552 1.9119297 1.9316348 1.9610233 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.22727 0.22222 2334 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141499 -6.5141335 -6.5141259 -6.5141216 -6.5119847 -6.5119843 -6.5116701 -6.5116673 -6.5045738 -6.5045635 -6.5045256 -6.5044958 -5.7618995 -5.7618980 -3.3042074 -3.3042063 -3.2771959 -3.2771955 -3.2564808 -3.2564800 -1.5135621 -1.5134420 -1.5099994 -1.5095310 -1.5068244 -1.5066182 -1.5063270 -1.5059637 -1.5034285 -1.5031060 -1.5027525 -1.5027418 -1.5024498 -1.5020390 -1.5017703 -1.5015029 -1.4990553 -1.4987120 -1.4970039 -1.4966756 -0.2257330 -0.1469540 -0.0825325 -0.0371239 0.2561192 0.3053833 0.3475840 0.4248607 0.4465609 0.4481878 0.4703905 0.4829073 0.4977443 0.5033718 0.5226651 0.5280081 0.5437023 0.5575228 0.6605259 0.7044236 0.7144125 0.7387625 0.7743217 0.8086654 0.8383181 0.9079189 1.0124251 1.0910662 1.0981083 1.1662702 1.1804270 1.2704098 1.3032858 1.3440556 1.4008057 1.4172687 1.4359489 1.4894690 1.5188223 1.5606171 1.5836692 1.6291596 1.6525128 1.6929292 1.7090203 1.7535428 1.7749761 1.8106658 1.8355379 1.8682402 1.8982604 1.9153408 1.9450212 1.9986992 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.24444 2335 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141592 -6.5141438 -6.5141315 -6.5141307 -6.5119876 -6.5119818 -6.5116693 -6.5116668 -6.5045739 -6.5045620 -6.5045236 -6.5044933 -5.7618947 -5.7618933 -3.3042919 -3.3042907 -3.2771881 -3.2771876 -3.2564737 -3.2564733 -1.5131671 -1.5130577 -1.5102007 -1.5097469 -1.5067951 -1.5063710 -1.5058706 -1.5057835 -1.5035719 -1.5032860 -1.5028775 -1.5026930 -1.5026173 -1.5020763 -1.5015543 -1.5013169 -1.4990129 -1.4986826 -1.4970076 -1.4966655 -0.2152399 -0.1379525 -0.0722369 -0.0284442 0.2646581 0.3099551 0.3484398 0.4088171 0.4360886 0.4477996 0.4642417 0.4775764 0.4933127 0.4996037 0.5174147 0.5253966 0.5447826 0.5549773 0.6574007 0.6900004 0.7068216 0.7227151 0.7712646 0.8133582 0.8436944 0.9050330 1.0076847 1.0804927 1.0870145 1.1374348 1.1673930 1.2737852 1.3074440 1.3311906 1.3729661 1.3933570 1.4370786 1.4705434 1.5129840 1.5561328 1.6004755 1.6528574 1.6629158 1.6962397 1.7432577 1.7610661 1.7866451 1.8239804 1.8260702 1.8483807 1.8853887 1.9241226 1.9804743 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.26667 2336 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141650 -6.5141518 -6.5141450 -6.5141343 -6.5119860 -6.5119799 -6.5116674 -6.5116629 -6.5045744 -6.5045588 -6.5045197 -6.5044886 -5.7618898 -5.7618885 -3.3043761 -3.3043749 -3.2771798 -3.2771794 -3.2564664 -3.2564660 -1.5127763 -1.5126297 -1.5103932 -1.5099524 -1.5069184 -1.5064314 -1.5053208 -1.5051968 -1.5037186 -1.5034089 -1.5031062 -1.5028269 -1.5025581 -1.5020783 -1.5012933 -1.5010729 -1.4989639 -1.4986405 -1.4969921 -1.4966284 -0.2038671 -0.1283483 -0.0611256 -0.0192711 0.2728799 0.3127761 0.3482886 0.3894734 0.4283145 0.4435151 0.4592912 0.4727405 0.4842595 0.4987775 0.5115185 0.5214020 0.5459463 0.5534396 0.6560687 0.6787772 0.7006688 0.7114892 0.7690183 0.8202273 0.8493070 0.8995298 1.0005236 1.0741983 1.0774373 1.1110609 1.1547753 1.2744121 1.3059603 1.3240924 1.3466474 1.3731231 1.4340993 1.4494085 1.5010209 1.5343343 1.6430190 1.6556503 1.6788672 1.7051527 1.7536996 1.7750341 1.7994117 1.8185675 1.8339415 1.8496366 1.8803209 1.9356480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.28889 2337 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141747 -6.5141651 -6.5141497 -6.5141456 -6.5119839 -6.5119791 -6.5116666 -6.5116614 -6.5045721 -6.5045562 -6.5045135 -6.5044871 -5.7618850 -5.7618837 -3.3044603 -3.3044577 -3.2771720 -3.2771715 -3.2564595 -3.2564581 -1.5124456 -1.5122622 -1.5105590 -1.5102119 -1.5070935 -1.5066246 -1.5047370 -1.5046420 -1.5038286 -1.5035640 -1.5033113 -1.5030153 -1.5024783 -1.5020353 -1.5010298 -1.5008269 -1.4989153 -1.4985850 -1.4969380 -1.4966441 -0.1916678 -0.1182603 -0.0492749 -0.0097676 0.2793384 0.3128647 0.3471694 0.3708734 0.4201866 0.4351664 0.4559899 0.4691472 0.4738878 0.4985636 0.5061013 0.5165050 0.5469395 0.5528263 0.6557196 0.6710146 0.6922858 0.7092204 0.7665457 0.8284223 0.8545477 0.8912467 0.9928263 1.0677063 1.0705266 1.0909087 1.1420037 1.2684787 1.3030232 1.3075129 1.3308310 1.3626269 1.4248091 1.4309331 1.4939610 1.5115649 1.6505793 1.6688227 1.6930444 1.7246179 1.7439804 1.7766544 1.8104925 1.8228082 1.8409833 1.8640381 1.9002647 1.9561882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4342.862 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.31111 2338 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141782 -6.5141622 -6.5141572 -6.5119825 -6.5119772 -6.5116660 -6.5116632 -6.5045740 -6.5045558 -6.5045090 -6.5044866 -5.7618804 -5.7618793 -3.3045410 -3.3045393 -3.2771644 -3.2771638 -3.2564523 -3.2564515 -1.5121536 -1.5119484 -1.5107490 -1.5104232 -1.5072518 -1.5068828 -1.5043878 -1.5041448 -1.5039171 -1.5035812 -1.5034860 -1.5032292 -1.5023780 -1.5020085 -1.5007671 -1.5005913 -1.4989021 -1.4985636 -1.4969360 -1.4966709 -0.1787112 -0.1078493 -0.0367903 -0.0001533 0.2805648 0.3109294 0.3449000 0.3560043 0.4081381 0.4286975 0.4512247 0.4626613 0.4693701 0.4971313 0.5028223 0.5113704 0.5475204 0.5528458 0.6556089 0.6663376 0.6860714 0.7108762 0.7637265 0.8374824 0.8579576 0.8813812 0.9862514 1.0541122 1.0656976 1.0832821 1.1301354 1.2537573 1.2822975 1.3025609 1.3200147 1.3608409 1.4108016 1.4207504 1.4805568 1.5015858 1.6331012 1.6718151 1.7172384 1.7235942 1.7448255 1.7724682 1.8073858 1.8433717 1.8491324 1.9047372 1.9225071 1.9824166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4361.421 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 = 0.3 K= 0.33333 0.22727 0.33333 2339 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141946 -6.5141878 -6.5141704 -6.5141636 -6.5119819 -6.5119775 -6.5116665 -6.5116654 -6.5045766 -6.5045558 -6.5045083 -6.5044855 -5.7618760 -5.7618751 -3.3046170 -3.3046161 -3.2771578 -3.2771564 -3.2564460 -3.2564455 -1.5119174 -1.5116661 -1.5108806 -1.5106095 -1.5074125 -1.5070624 -1.5043382 -1.5041039 -1.5038067 -1.5036919 -1.5032656 -1.5031493 -1.5023185 -1.5019996 -1.5005045 -1.5003571 -1.4988744 -1.4985690 -1.4969326 -1.4967159 -0.1650891 -0.0973371 -0.0238170 0.0092753 0.2731302 0.3083101 0.3398631 0.3481332 0.3925436 0.4263151 0.4452831 0.4533140 0.4707232 0.4937339 0.5019209 0.5068569 0.5475543 0.5532532 0.6554030 0.6639918 0.6836183 0.7135669 0.7610128 0.8462126 0.8558818 0.8745075 0.9814622 1.0382538 1.0622345 1.0822759 1.1213962 1.2325913 1.2572118 1.3010712 1.3102895 1.3573048 1.4033521 1.4176687 1.4582290 1.5055765 1.6111944 1.6739997 1.6926251 1.7306531 1.7425643 1.7801199 1.8119955 1.8576145 1.8860708 1.9328565 1.9577768 1.9998556 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.35556 2340 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142053 -6.5141953 -6.5141760 -6.5141734 -6.5119809 -6.5119773 -6.5116661 -6.5116636 -6.5045770 -6.5045535 -6.5045057 -6.5044840 -5.7618720 -5.7618711 -3.3046877 -3.3046862 -3.2771512 -3.2771499 -3.2564398 -3.2564395 -1.5117706 -1.5114422 -1.5110137 -1.5106959 -1.5074952 -1.5072442 -1.5044060 -1.5042912 -1.5039257 -1.5037982 -1.5028041 -1.5027910 -1.5022327 -1.5019502 -1.5002372 -1.5001021 -1.4988286 -1.4985184 -1.4969167 -1.4967345 -0.1509264 -0.0870327 -0.0105596 0.0181362 0.2599203 0.3017001 0.3309229 0.3489239 0.3762029 0.4267680 0.4398916 0.4454414 0.4728565 0.4899765 0.5002963 0.5044788 0.5471037 0.5537857 0.6553345 0.6630065 0.6844353 0.7159680 0.7591874 0.8412397 0.8593063 0.8728720 0.9783463 1.0262726 1.0570334 1.0841239 1.1172535 1.2087351 1.2331533 1.2918940 1.3039646 1.3510764 1.4032548 1.4219369 1.4382458 1.5126349 1.5888408 1.6648851 1.6728089 1.7207128 1.7454416 1.7654091 1.8520872 1.8677489 1.9269012 1.9537102 1.9935061 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4305.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.37778 2341 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5142049 -6.5141817 -6.5141791 -6.5119801 -6.5119772 -6.5116680 -6.5116647 -6.5045766 -6.5045535 -6.5045046 -6.5044830 -5.7618683 -5.7618675 -3.3047508 -3.3047492 -3.2771453 -3.2771443 -3.2564346 -3.2564341 -1.5117456 -1.5112650 -1.5111061 -1.5107043 -1.5076081 -1.5074110 -1.5045144 -1.5044065 -1.5040607 -1.5039585 -1.5024864 -1.5023834 -1.5020425 -1.5018811 -1.4999820 -1.4998666 -1.4987896 -1.4985140 -1.4969022 -1.4967715 -0.1363928 -0.0773624 0.0026932 0.0259674 0.2455486 0.2909825 0.3185191 0.3527601 0.3629065 0.4280636 0.4368977 0.4395882 0.4748044 0.4862900 0.4976646 0.5038877 0.5463800 0.5541964 0.6556678 0.6627534 0.6875284 0.7173908 0.7588106 0.8269393 0.8689955 0.8713132 0.9765001 1.0197191 1.0498737 1.0892413 1.1162014 1.1847221 1.2106559 1.2781024 1.2944995 1.3500304 1.3984257 1.4271972 1.4346388 1.5197246 1.5683987 1.6404516 1.6595248 1.7099396 1.7466784 1.7580680 1.8720188 1.8970909 1.9547346 1.9832982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4305.901 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.40000 2342 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142148 -6.5141868 -6.5141828 -6.5119787 -6.5119774 -6.5116688 -6.5116656 -6.5045784 -6.5045555 -6.5045038 -6.5044813 -5.7618652 -5.7618645 -3.3048057 -3.3048039 -3.2771403 -3.2771394 -3.2564305 -3.2564296 -1.5117200 -1.5113253 -1.5110105 -1.5106229 -1.5076970 -1.5075758 -1.5046301 -1.5045275 -1.5041698 -1.5041070 -1.5023883 -1.5021089 -1.5018377 -1.5017115 -1.4997424 -1.4996725 -1.4987548 -1.4985346 -1.4968783 -1.4967876 -0.1217236 -0.0689088 0.0155272 0.0323009 0.2327139 0.2789902 0.3041157 0.3410591 0.3679266 0.4272232 0.4344186 0.4399513 0.4759092 0.4825879 0.4957435 0.5032438 0.5456574 0.5543166 0.6563643 0.6628985 0.6919615 0.7180342 0.7595829 0.8122452 0.8679867 0.8784221 0.9754071 1.0182641 1.0440480 1.0967074 1.1150429 1.1621471 1.1907184 1.2627786 1.2818896 1.3540767 1.3845293 1.4346472 1.4474594 1.5212659 1.5556081 1.6159949 1.6406370 1.6965606 1.7451947 1.7620966 1.8802513 1.9274438 1.9725851 1.9985270 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 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.42222 2343 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142228 -6.5142213 -6.5141934 -6.5141902 -6.5119775 -6.5119754 -6.5116664 -6.5116653 -6.5045767 -6.5045541 -6.5045006 -6.5044797 -5.7618626 -5.7618621 -3.3048514 -3.3048498 -3.2771360 -3.2771350 -3.2564265 -3.2564260 -1.5117170 -1.5114066 -1.5108788 -1.5105419 -1.5077901 -1.5076747 -1.5046981 -1.5046389 -1.5043116 -1.5042206 -1.5023342 -1.5020239 -1.5015594 -1.5014586 -1.4995529 -1.4994691 -1.4987172 -1.4985126 -1.4968361 -1.4967796 -0.1072459 -0.0624265 0.0273478 0.0368388 0.2228208 0.2674225 0.2903148 0.3252773 0.3779835 0.4248743 0.4320155 0.4450910 0.4755877 0.4788769 0.4949251 0.5021434 0.5452040 0.5540783 0.6572309 0.6632252 0.6968780 0.7188461 0.7603180 0.7987931 0.8639540 0.8862280 0.9743529 1.0208024 1.0426726 1.1043310 1.1106560 1.1429162 1.1750772 1.2460176 1.2714311 1.3523685 1.3788297 1.4470456 1.4616161 1.5115529 1.5568227 1.5929057 1.6196293 1.6796201 1.7488665 1.7669766 1.8872680 1.9407744 1.9793690 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.44444 2344 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142263 -6.5142231 -6.5141979 -6.5141917 -6.5119792 -6.5119748 -6.5116646 -6.5116642 -6.5045749 -6.5045547 -6.5045000 -6.5044775 -5.7618607 -5.7618602 -3.3048856 -3.3048844 -3.2771334 -3.2771317 -3.2564238 -3.2564223 -1.5117400 -1.5115311 -1.5107818 -1.5104543 -1.5078412 -1.5077339 -1.5047398 -1.5047142 -1.5043756 -1.5042292 -1.5023073 -1.5019706 -1.5013280 -1.5012430 -1.4994082 -1.4993291 -1.4986860 -1.4984777 -1.4968834 -1.4967927 -0.0934136 -0.0587789 0.0370837 0.0399271 0.2164050 0.2568270 0.2800277 0.3100090 0.3878580 0.4219807 0.4314402 0.4509816 0.4732219 0.4757689 0.4950106 0.5006882 0.5451827 0.5534985 0.6580729 0.6635697 0.7013587 0.7207744 0.7598177 0.7875596 0.8607088 0.8915290 0.9731601 1.0263895 1.0466663 1.1012786 1.1060883 1.1320678 1.1658829 1.2283833 1.2656856 1.3398745 1.3880416 1.4590078 1.4721791 1.5040461 1.5587943 1.5762217 1.5995094 1.6617406 1.7547831 1.7705153 1.8937589 1.9381885 1.9867769 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 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 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.22727 0.46667 2345 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142284 -6.5141997 -6.5141940 -6.5119789 -6.5119746 -6.5116661 -6.5116645 -6.5045750 -6.5045549 -6.5044985 -6.5044771 -5.7618593 -5.7618589 -3.3049091 -3.3049080 -3.2771313 -3.2771295 -3.2564218 -3.2564204 -1.5117721 -1.5115825 -1.5107240 -1.5104036 -1.5078973 -1.5078163 -1.5047989 -1.5047459 -1.5044138 -1.5043020 -1.5022814 -1.5019393 -1.5011695 -1.5010921 -1.4993075 -1.4992560 -1.4986573 -1.4984743 -1.4968753 -1.4968042 -0.0808497 -0.0587300 0.0403899 0.0454387 0.2132224 0.2477205 0.2754999 0.2964256 0.3962133 0.4189524 0.4321537 0.4564274 0.4697903 0.4730900 0.4956144 0.4991698 0.5455272 0.5527370 0.6587261 0.6638261 0.7046228 0.7237978 0.7579685 0.7793091 0.8591129 0.8940407 0.9724333 1.0337690 1.0550503 1.0893471 1.0959258 1.1325007 1.1644797 1.2115273 1.2641604 1.3275170 1.4019124 1.4552386 1.4845119 1.5128714 1.5426540 1.5687841 1.5915574 1.6447925 1.7607407 1.7720697 1.9003542 1.9293903 1.9956806 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.22727 0.48889 2346 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142331 -6.5142304 -6.5142004 -6.5141995 -6.5119766 -6.5119740 -6.5116671 -6.5116639 -6.5045749 -6.5045537 -6.5044988 -6.5044755 -5.7618586 -5.7618584 -3.3049209 -3.3049200 -3.2771298 -3.2771283 -3.2564205 -3.2564191 -1.5117845 -1.5115940 -1.5106917 -1.5103768 -1.5079530 -1.5078483 -1.5048085 -1.5047708 -1.5044380 -1.5043785 -1.5022528 -1.5019247 -1.5011044 -1.5010155 -1.4992511 -1.4992320 -1.4986296 -1.4984646 -1.4968632 -1.4968211 -0.0703961 -0.0625716 0.0409616 0.0493728 0.2122787 0.2420289 0.2766510 0.2860873 0.4015732 0.4165029 0.4330948 0.4601308 0.4678254 0.4704219 0.4964164 0.4978961 0.5459173 0.5521473 0.6590801 0.6639556 0.7063215 0.7263386 0.7561762 0.7747878 0.8587566 0.8946651 0.9723033 1.0400479 1.0661165 1.0800387 1.0824786 1.1340596 1.1688914 1.1986946 1.2646476 1.3200001 1.4157030 1.4422168 1.5023619 1.5218121 1.5303792 1.5508242 1.5989425 1.6316757 1.7651601 1.7717893 1.9069149 1.9206842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5309.928 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.00000 2347 MATRIX SIZE 719 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140985 -6.5140832 -6.5140689 -6.5140563 -6.5120050 -6.5119944 -6.5116805 -6.5116715 -6.5045889 -6.5045749 -6.5045450 -6.5045029 -5.7619281 -5.7619262 -3.3037076 -3.3037047 -3.2772441 -3.2772434 -3.2565244 -3.2565224 -1.5162708 -1.5160333 -1.5103258 -1.5101809 -1.5087083 -1.5082148 -1.5055395 -1.5051379 -1.5037151 -1.5032743 -1.5028677 -1.5023449 -1.5018455 -1.5017664 -1.5013738 -1.5012849 -1.4993045 -1.4989683 -1.4971355 -1.4967046 -0.2715515 -0.1943350 -0.1389218 -0.0870145 0.2215361 0.2843175 0.3353413 0.4311543 0.4729975 0.4930505 0.4961351 0.4986706 0.5089302 0.5159437 0.5173425 0.5361924 0.5370932 0.5542530 0.7313862 0.7469680 0.8097291 0.8258485 0.8902475 0.9301641 0.9491811 0.9897931 1.0051225 1.1149447 1.1489624 1.1754671 1.2333079 1.2664954 1.3148159 1.3463163 1.4142650 1.4384907 1.4726296 1.4864290 1.5463239 1.5513930 1.5719648 1.5835128 1.6507911 1.6733767 1.6790384 1.7637106 1.7673353 1.7866499 1.7960783 1.8314249 1.8343888 1.8770726 1.8875222 1.9064125 1.9396052 1.9448050 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4129.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6194.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 1240.706 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.02222 2348 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140997 -6.5140893 -6.5140698 -6.5140593 -6.5120027 -6.5119943 -6.5116804 -6.5116699 -6.5045860 -6.5045750 -6.5045446 -6.5045011 -5.7619278 -5.7619258 -3.3037145 -3.3037100 -3.2772434 -3.2772427 -3.2565239 -3.2565213 -1.5162549 -1.5160486 -1.5103001 -1.5102061 -1.5087247 -1.5082263 -1.5055204 -1.5051674 -1.5036884 -1.5032660 -1.5028613 -1.5023415 -1.5018605 -1.5017943 -1.5013870 -1.5012733 -1.4992780 -1.4989669 -1.4971330 -1.4966685 -0.2710351 -0.1938689 -0.1384027 -0.0865505 0.2220197 0.2847375 0.3356026 0.4313231 0.4719566 0.4932875 0.4941468 0.5010534 0.5085133 0.5145286 0.5186956 0.5362642 0.5376761 0.5541730 0.7315428 0.7471984 0.8077284 0.8229355 0.8901500 0.9245559 0.9416817 0.9912369 0.9988539 1.1162000 1.1559292 1.1828790 1.2336902 1.2669713 1.3199452 1.3467761 1.4123934 1.4289291 1.4616297 1.4957057 1.5433981 1.5482975 1.5690776 1.6002872 1.6408053 1.6734943 1.6900954 1.7506791 1.7673394 1.7943820 1.7978204 1.8119268 1.8548760 1.8655666 1.8901014 1.9100290 1.9431098 1.9516328 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= 0.33333 0.27273 0.04444 2349 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140868 -6.5140689 -6.5140622 -6.5120016 -6.5119900 -6.5116799 -6.5116696 -6.5045843 -6.5045735 -6.5045439 -6.5045012 -5.7619267 -5.7619248 -3.3037319 -3.3037271 -3.2772417 -3.2772408 -3.2565223 -3.2565198 -1.5161597 -1.5159232 -1.5101362 -1.5100451 -1.5087002 -1.5082485 -1.5055425 -1.5051889 -1.5036567 -1.5032398 -1.5028373 -1.5023174 -1.5018918 -1.5018425 -1.5013975 -1.5013029 -1.4992693 -1.4989524 -1.4970866 -1.4966678 -0.2694867 -0.1924721 -0.1368469 -0.0851602 0.2234676 0.2859900 0.3363734 0.4318173 0.4692398 0.4897899 0.4962655 0.5034684 0.5078121 0.5125482 0.5205512 0.5360225 0.5395925 0.5539303 0.7319940 0.7478640 0.7981481 0.8189524 0.8890080 0.9101093 0.9228602 0.9814339 0.9946374 1.1190291 1.1751121 1.2013729 1.2352892 1.2684236 1.3338503 1.3433213 1.4079064 1.4166501 1.4423381 1.4912092 1.5472032 1.5507190 1.5735836 1.5987813 1.6477243 1.6801939 1.6951791 1.7361861 1.7600456 1.7964182 1.7990612 1.8126893 1.8486890 1.8592688 1.8958754 1.9310996 1.9419005 1.9657246 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.06667 2350 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141037 -6.5140902 -6.5140714 -6.5140698 -6.5120002 -6.5119907 -6.5116780 -6.5116680 -6.5045836 -6.5045726 -6.5045434 -6.5045003 -5.7619251 -5.7619231 -3.3037607 -3.3037561 -3.2772386 -3.2772376 -3.2565196 -3.2565173 -1.5160014 -1.5157331 -1.5099497 -1.5098607 -1.5087934 -1.5083704 -1.5055311 -1.5052606 -1.5035996 -1.5031888 -1.5028257 -1.5022628 -1.5019646 -1.5019027 -1.5014886 -1.5013917 -1.4992251 -1.4989371 -1.4970829 -1.4966777 -0.2669085 -0.1901488 -0.1342569 -0.0828493 0.2258684 0.2880569 0.3376186 0.4326120 0.4655017 0.4862018 0.4990594 0.5032213 0.5084127 0.5109475 0.5224536 0.5353541 0.5422141 0.5535596 0.7326754 0.7488248 0.7799791 0.8175217 0.8792318 0.8949645 0.9010933 0.9575470 0.9976284 1.1220952 1.2023437 1.2186191 1.2426177 1.2711729 1.3315918 1.3511214 1.3975550 1.4044849 1.4400458 1.4755157 1.5420675 1.5553169 1.5828878 1.5867116 1.6649539 1.6850306 1.6934329 1.7324113 1.7525844 1.7850808 1.7993935 1.8288173 1.8367564 1.8572666 1.9004689 1.9491791 1.9603375 1.9762945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3020.559 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.08889 2351 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140949 -6.5140749 -6.5140735 -6.5120001 -6.5119898 -6.5116758 -6.5116676 -6.5045828 -6.5045693 -6.5045412 -6.5045006 -5.7619228 -5.7619209 -3.3037994 -3.3037961 -3.2772347 -3.2772336 -3.2565154 -3.2565139 -1.5157672 -1.5154971 -1.5096166 -1.5095740 -1.5088889 -1.5084659 -1.5056223 -1.5053204 -1.5035192 -1.5031187 -1.5028032 -1.5022362 -1.5020355 -1.5019554 -1.5015453 -1.5014626 -1.4992115 -1.4988789 -1.4970788 -1.4966825 -0.2633046 -0.1869061 -0.1306374 -0.0796252 0.2292053 0.2909057 0.3392732 0.4336644 0.4611501 0.4828131 0.4997827 0.5031507 0.5075384 0.5118390 0.5243338 0.5341266 0.5446204 0.5533008 0.7334480 0.7487376 0.7591419 0.8158049 0.8569168 0.8696898 0.8974912 0.9298912 1.0004728 1.1246111 1.2178088 1.2337187 1.2582672 1.2773663 1.3232125 1.3515575 1.3793208 1.4052395 1.4549980 1.4704051 1.5206855 1.5548897 1.5721370 1.5939372 1.6705923 1.6834233 1.7002194 1.7243662 1.7658774 1.7723995 1.7990954 1.8212319 1.8445002 1.8720411 1.9013692 1.9582465 1.9882463 1.9964742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1210.765 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.11111 2352 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140991 -6.5140831 -6.5140803 -6.5119991 -6.5119901 -6.5116759 -6.5116701 -6.5045837 -6.5045697 -6.5045406 -6.5045005 -5.7619200 -5.7619182 -3.3038492 -3.3038463 -3.2772301 -3.2772293 -3.2565120 -3.2565097 -1.5154830 -1.5152206 -1.5092884 -1.5092419 -1.5089734 -1.5085947 -1.5057361 -1.5054390 -1.5034461 -1.5030850 -1.5027704 -1.5022490 -1.5021094 -1.5020274 -1.5016824 -1.5015835 -1.4992012 -1.4988661 -1.4970836 -1.4966951 -0.2586810 -0.1827551 -0.1259954 -0.0755010 0.2334496 0.2944852 0.3412405 0.4349024 0.4563909 0.4796800 0.4967195 0.5052184 0.5061640 0.5133184 0.5260839 0.5321572 0.5456393 0.5538127 0.7317985 0.7350351 0.7536241 0.8079936 0.8347662 0.8454029 0.8944768 0.9041887 1.0031825 1.1260998 1.2066099 1.2514027 1.2675496 1.2949848 1.3229152 1.3302005 1.3710001 1.4226469 1.4592682 1.4835087 1.5053538 1.5465214 1.5629080 1.5877250 1.6641890 1.6887498 1.7009606 1.7181720 1.7602732 1.7903732 1.8029895 1.8206330 1.8498993 1.8885530 1.9163907 1.9613612 1.9937964 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.13333 2353 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141085 -6.5141054 -6.5140893 -6.5140851 -6.5119968 -6.5119881 -6.5116755 -6.5116682 -6.5045808 -6.5045671 -6.5045375 -6.5045006 -5.7619166 -5.7619149 -3.3039076 -3.3039052 -3.2772245 -3.2772238 -3.2565070 -3.2565049 -1.5151121 -1.5148983 -1.5092079 -1.5089034 -1.5087073 -1.5086387 -1.5058270 -1.5055489 -1.5033219 -1.5030617 -1.5026985 -1.5023338 -1.5021433 -1.5020376 -1.5018043 -1.5016565 -1.4991711 -1.4988323 -1.4970560 -1.4966973 -0.2530456 -0.1777105 -0.1203404 -0.0704947 0.2385622 0.2987222 0.3433855 0.4362255 0.4513458 0.4767545 0.4927357 0.5031453 0.5084953 0.5131848 0.5274937 0.5298113 0.5449165 0.5551241 0.7113102 0.7344021 0.7543110 0.7890634 0.8104878 0.8366878 0.8688385 0.9018904 1.0057716 1.1261096 1.1869709 1.2493525 1.2708960 1.3011899 1.3136213 1.3324560 1.3847649 1.4366902 1.4539726 1.4862249 1.5092390 1.5363291 1.5686281 1.5791012 1.6462929 1.6821498 1.6909427 1.7267426 1.7632930 1.7966908 1.8145258 1.8357064 1.8622998 1.9023163 1.9353259 1.9644573 1.9794214 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.15556 2354 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141199 -6.5141143 -6.5140974 -6.5140900 -6.5119949 -6.5119870 -6.5116736 -6.5116680 -6.5045783 -6.5045650 -6.5045350 -6.5045005 -5.7619127 -5.7619111 -3.3039737 -3.3039718 -3.2772178 -3.2772173 -3.2565011 -3.2564992 -1.5147602 -1.5145408 -1.5093728 -1.5089413 -1.5083275 -1.5082625 -1.5059869 -1.5056210 -1.5032422 -1.5030407 -1.5026597 -1.5024520 -1.5021544 -1.5020138 -1.5019650 -1.5017689 -1.4991398 -1.4987933 -1.4970433 -1.4966996 -0.2464094 -0.1717928 -0.1136855 -0.0646305 0.2444853 0.3035064 0.3455242 0.4373685 0.4461882 0.4737657 0.4879430 0.5006070 0.5084626 0.5112073 0.5277160 0.5290288 0.5434234 0.5561051 0.6930683 0.7324500 0.7523466 0.7681685 0.7877051 0.8347375 0.8431669 0.9036472 1.0081244 1.1240137 1.1636226 1.2360812 1.2624339 1.2841792 1.3071518 1.3692112 1.3908808 1.4448624 1.4581596 1.4726560 1.5018636 1.5466211 1.5815110 1.5886365 1.6228889 1.6690241 1.6808093 1.7244797 1.7804107 1.8107412 1.8189452 1.8462356 1.8908038 1.9163533 1.9341748 1.9644464 1.9778152 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2543.629 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.17778 2355 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141307 -6.5141265 -6.5141105 -6.5141056 -6.5119956 -6.5119861 -6.5116737 -6.5116673 -6.5045789 -6.5045630 -6.5045327 -6.5044995 -5.7619086 -5.7619070 -3.3040474 -3.3040455 -3.2772110 -3.2772105 -3.2564944 -3.2564930 -1.5144034 -1.5142179 -1.5095835 -1.5091894 -1.5078616 -1.5077790 -1.5061660 -1.5057981 -1.5032568 -1.5030263 -1.5027351 -1.5025825 -1.5021784 -1.5020861 -1.5019272 -1.5018529 -1.4991086 -1.4987572 -1.4970275 -1.4967044 -0.2387870 -0.1650296 -0.1060480 -0.0579422 0.2511333 0.3086754 0.3474144 0.4367255 0.4422698 0.4698340 0.4821597 0.4966550 0.5026623 0.5111858 0.5270580 0.5294931 0.5420751 0.5559200 0.6789206 0.7253966 0.7418138 0.7528543 0.7748243 0.8152174 0.8413849 0.9055749 1.0099271 1.1189512 1.1401340 1.2173170 1.2345634 1.2863099 1.3063536 1.3737427 1.4030167 1.4428725 1.4483601 1.4847137 1.4965443 1.5529691 1.5973364 1.6032968 1.6100490 1.6537134 1.6843775 1.7224798 1.7845704 1.8217453 1.8436952 1.8478439 1.9045433 1.9245388 1.9404796 1.9507773 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) : 0.1 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 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7097.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.20000 2356 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141391 -6.5141271 -6.5141174 -6.5141097 -6.5119899 -6.5119846 -6.5116712 -6.5116661 -6.5045772 -6.5045591 -6.5045292 -6.5044994 -5.7619041 -5.7619027 -3.3041252 -3.3041235 -3.2772035 -3.2772030 -3.2564878 -3.2564861 -1.5139538 -1.5138113 -1.5097302 -1.5093499 -1.5072951 -1.5071715 -1.5062719 -1.5059207 -1.5033259 -1.5029694 -1.5028225 -1.5026230 -1.5022729 -1.5019861 -1.5019457 -1.5016913 -1.4990549 -1.4987130 -1.4970105 -1.4967200 -0.2301967 -0.1574565 -0.0974498 -0.0504745 0.2583770 0.3139732 0.3487602 0.4310797 0.4422056 0.4626389 0.4761089 0.4894791 0.4990413 0.5094184 0.5251606 0.5297820 0.5414647 0.5544845 0.6690091 0.7128811 0.7252689 0.7428548 0.7690773 0.8001221 0.8452372 0.9071314 1.0105764 1.1099484 1.1191885 1.1974229 1.2047493 1.2921487 1.3080680 1.3556245 1.4040327 1.4184297 1.4498194 1.5028171 1.5134036 1.5507809 1.5777084 1.6106728 1.6373136 1.6508901 1.7038515 1.7290633 1.7819812 1.8250578 1.8458558 1.8676378 1.8985992 1.9196395 1.9423276 1.9805253 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.22222 2357 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141497 -6.5141336 -6.5141238 -6.5141224 -6.5119878 -6.5119823 -6.5116678 -6.5116647 -6.5045772 -6.5045570 -6.5045256 -6.5044968 -5.7618994 -5.7618980 -3.3042077 -3.3042060 -3.2771954 -3.2771953 -3.2564813 -3.2564792 -1.5135279 -1.5134357 -1.5099532 -1.5095342 -1.5068365 -1.5066603 -1.5062895 -1.5059735 -1.5034382 -1.5030992 -1.5028182 -1.5026793 -1.5024548 -1.5020411 -1.5017492 -1.5015281 -1.4990429 -1.4986552 -1.4970240 -1.4966555 -0.2206633 -0.1491217 -0.0879219 -0.0422888 0.2659977 0.3189702 0.3492390 0.4218620 0.4431079 0.4513165 0.4708999 0.4822707 0.4971669 0.5048550 0.5214194 0.5289692 0.5417056 0.5526837 0.6627083 0.6995007 0.7107718 0.7314829 0.7638362 0.7969032 0.8499359 0.9077846 1.0091084 1.0969275 1.1030165 1.1717302 1.1827724 1.2970616 1.3099089 1.3409785 1.3787622 1.3951805 1.4536753 1.5092010 1.5229244 1.5536871 1.5679713 1.6278059 1.6310982 1.6921007 1.7168198 1.7501335 1.7820529 1.8245306 1.8443696 1.8539483 1.9055312 1.9149450 1.9587604 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.24444 2358 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141592 -6.5141438 -6.5141345 -6.5141294 -6.5119839 -6.5119803 -6.5116680 -6.5116624 -6.5045718 -6.5045547 -6.5045234 -6.5044965 -5.7618946 -5.7618933 -3.3042919 -3.3042907 -3.2771875 -3.2771873 -3.2564735 -3.2564720 -1.5131407 -1.5130346 -1.5101284 -1.5097403 -1.5067842 -1.5064251 -1.5058807 -1.5057891 -1.5035363 -1.5032697 -1.5029776 -1.5027203 -1.5025537 -1.5020740 -1.5015046 -1.5013033 -1.4990131 -1.4986211 -1.4969598 -1.4966357 -0.2102188 -0.1400887 -0.0775034 -0.0334664 0.2736016 0.3228970 0.3486602 0.4085570 0.4395757 0.4436601 0.4655529 0.4762987 0.4954247 0.4980247 0.5160827 0.5262406 0.5425717 0.5518090 0.6591092 0.6871668 0.7015512 0.7181158 0.7608257 0.8005851 0.8550145 0.9068758 1.0045470 1.0842994 1.0903079 1.1431771 1.1661945 1.2948418 1.3125466 1.3320275 1.3533243 1.3707657 1.4528037 1.4934353 1.5171611 1.5392967 1.6023478 1.6253014 1.6641635 1.7086178 1.7441856 1.7604702 1.8006794 1.8210038 1.8312576 1.8484631 1.8977774 1.9188937 1.9917373 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.26667 2359 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141658 -6.5141525 -6.5141446 -6.5141348 -6.5119834 -6.5119818 -6.5116670 -6.5116618 -6.5045725 -6.5045533 -6.5045207 -6.5044947 -5.7618896 -5.7618885 -3.3043760 -3.3043751 -3.2771795 -3.2771793 -3.2564664 -3.2564651 -1.5127630 -1.5126234 -1.5103460 -1.5099616 -1.5069152 -1.5064818 -1.5053358 -1.5051866 -1.5037043 -1.5034089 -1.5031603 -1.5028639 -1.5025335 -1.5020672 -1.5012597 -1.5010814 -1.4989748 -1.4985825 -1.4969708 -1.4966600 -0.1989044 -0.1304424 -0.0662475 -0.0241188 0.2803836 0.3244109 0.3472954 0.3921050 0.4296380 0.4419780 0.4604968 0.4713855 0.4870521 0.4961704 0.5099860 0.5218255 0.5438130 0.5521566 0.6572862 0.6773030 0.6951838 0.7082869 0.7592750 0.8071768 0.8601115 0.9036550 0.9969579 1.0730671 1.0822597 1.1166318 1.1500713 1.2851404 1.3046120 1.3264693 1.3405747 1.3509902 1.4464602 1.4725634 1.5088381 1.5211131 1.6274259 1.6480054 1.6888261 1.7117791 1.7555839 1.7951526 1.7993854 1.8084938 1.8379027 1.8614229 1.8918742 1.9267584 1.9899183 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.28889 2360 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141767 -6.5141655 -6.5141496 -6.5141468 -6.5119828 -6.5119814 -6.5116669 -6.5116622 -6.5045727 -6.5045525 -6.5045184 -6.5044915 -5.7618849 -5.7618839 -3.3044600 -3.3044586 -3.2771718 -3.2771715 -3.2564593 -3.2564585 -1.5124378 -1.5122794 -1.5105169 -1.5102251 -1.5070836 -1.5066782 -1.5047756 -1.5046533 -1.5038463 -1.5035350 -1.5033611 -1.5030424 -1.5024914 -1.5020380 -1.5010245 -1.5008409 -1.4989401 -1.4985762 -1.4969487 -1.4966677 -0.1867755 -0.1202973 -0.0542254 -0.0143989 0.2845510 0.3222342 0.3457397 0.3758156 0.4188604 0.4381949 0.4569897 0.4678448 0.4762671 0.4958366 0.5044969 0.5164655 0.5452300 0.5531414 0.6563750 0.6704846 0.6887507 0.7056334 0.7579903 0.8152919 0.8647482 0.8975403 0.9879123 1.0631879 1.0769505 1.0954577 1.1338362 1.2703868 1.2802941 1.3205819 1.3330548 1.3495539 1.4374864 1.4511956 1.4908286 1.5171297 1.6319324 1.6775714 1.6925348 1.7306584 1.7605785 1.7799828 1.8033315 1.8382794 1.8502521 1.8746391 1.9011068 1.9429032 1.9888639 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.31111 2361 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141852 -6.5141784 -6.5141626 -6.5141575 -6.5119814 -6.5119792 -6.5116684 -6.5116627 -6.5045727 -6.5045517 -6.5045151 -6.5044895 -5.7618803 -5.7618793 -3.3045409 -3.3045395 -3.2771644 -3.2771635 -3.2564526 -3.2564513 -1.5121874 -1.5119542 -1.5107163 -1.5104160 -1.5072403 -1.5069222 -1.5044145 -1.5041795 -1.5039126 -1.5035547 -1.5035495 -1.5032455 -1.5024007 -1.5020069 -1.5007678 -1.5005928 -1.4988643 -1.4985613 -1.4969612 -1.4966889 -0.1739036 -0.1098079 -0.0415349 -0.0045139 0.2827856 0.3174195 0.3431237 0.3632494 0.4053923 0.4350816 0.4530609 0.4650587 0.4675711 0.4945728 0.5010876 0.5109994 0.5466873 0.5542092 0.6557234 0.6663980 0.6843507 0.7075341 0.7565269 0.8242714 0.8679956 0.8888175 0.9793049 1.0555863 1.0639209 1.0884769 1.1185608 1.2478150 1.2569487 1.3073138 1.3299569 1.3571721 1.4250007 1.4378922 1.4681174 1.5221964 1.6364114 1.6576888 1.7184297 1.7403353 1.7562636 1.7704104 1.8294267 1.8378891 1.8746416 1.8997115 1.9191488 1.9641275 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.33333 2362 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141933 -6.5141887 -6.5141679 -6.5141652 -6.5119823 -6.5119809 -6.5116690 -6.5116641 -6.5045731 -6.5045518 -6.5045144 -6.5044887 -5.7618760 -5.7618751 -3.3046175 -3.3046158 -3.2771573 -3.2771566 -3.2564467 -3.2564451 -1.5119449 -1.5116678 -1.5108711 -1.5106139 -1.5074102 -1.5071045 -1.5043604 -1.5041279 -1.5038287 -1.5036894 -1.5032585 -1.5031613 -1.5023511 -1.5019993 -1.5005055 -1.5003409 -1.4988448 -1.4985569 -1.4969571 -1.4967302 -0.1603865 -0.0991867 -0.0283134 0.0052558 0.2732544 0.3107757 0.3372418 0.3574877 0.3902795 0.4342658 0.4481573 0.4555523 0.4689675 0.4916139 0.4999550 0.5063780 0.5480765 0.5550318 0.6552242 0.6642520 0.6832989 0.7113436 0.7550100 0.8333037 0.8669361 0.8806641 0.9721890 1.0459444 1.0521606 1.0880956 1.1075932 1.2211039 1.2350876 1.2938909 1.3251066 1.3653457 1.4113691 1.4321249 1.4504269 1.5298529 1.6315643 1.6435410 1.7115514 1.7306147 1.7477653 1.8055974 1.8180979 1.8762667 1.8827797 1.9290399 1.9514050 1.9769136 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2895.241 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.35556 2363 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141977 -6.5141747 -6.5141738 -6.5119815 -6.5119784 -6.5116685 -6.5116626 -6.5045724 -6.5045511 -6.5045110 -6.5044866 -5.7618719 -5.7618711 -3.3046883 -3.3046864 -3.2771508 -3.2771502 -3.2564404 -3.2564396 -1.5118155 -1.5114468 -1.5109946 -1.5106979 -1.5074948 -1.5072734 -1.5044547 -1.5042705 -1.5039464 -1.5038448 -1.5028022 -1.5027912 -1.5021942 -1.5019354 -1.5002363 -1.5000973 -1.4987905 -1.4985503 -1.4969345 -1.4967387 -0.1463554 -0.0887268 -0.0147535 0.0145407 0.2590588 0.3004217 0.3277448 0.3567157 0.3768145 0.4353868 0.4438330 0.4473854 0.4714962 0.4881952 0.4986738 0.5038113 0.5492969 0.5554730 0.6551281 0.6632718 0.6851011 0.7156357 0.7540367 0.8392595 0.8600746 0.8776530 0.9667092 1.0344505 1.0459815 1.0854829 1.1056247 1.1947838 1.2132748 1.2786824 1.3178881 1.3691996 1.4075245 1.4167209 1.4506148 1.5380855 1.6113585 1.6400234 1.6993640 1.7072350 1.7539483 1.7948904 1.8532114 1.8852226 1.9173729 1.9503699 1.9846184 1.9957437 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1121.129 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.37778 2364 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5142053 -6.5141823 -6.5141789 -6.5119802 -6.5119782 -6.5116674 -6.5116635 -6.5045731 -6.5045501 -6.5045111 -6.5044852 -5.7618683 -5.7618676 -3.3047506 -3.3047497 -3.2771450 -3.2771443 -3.2564350 -3.2564341 -1.5117296 -1.5113205 -1.5110440 -1.5106766 -1.5076082 -1.5074433 -1.5045458 -1.5044250 -1.5041039 -1.5040002 -1.5024880 -1.5023876 -1.5020354 -1.5018563 -1.4999883 -1.4998371 -1.4987660 -1.4985254 -1.4969069 -1.4968000 -0.1319894 -0.0788331 -0.0011333 0.0228879 0.2439869 0.2872612 0.3151552 0.3499140 0.3738596 0.4357744 0.4411504 0.4428944 0.4739102 0.4848527 0.4966448 0.5031748 0.5502622 0.5555233 0.6555353 0.6630128 0.6888940 0.7193516 0.7544654 0.8323843 0.8617207 0.8753440 0.9626849 1.0277871 1.0384881 1.0840048 1.1091031 1.1700367 1.1928079 1.2616741 1.3070452 1.3686042 1.3973844 1.4175016 1.4599786 1.5438353 1.5935298 1.6294230 1.6799884 1.6981203 1.7573470 1.7783331 1.8825743 1.8972805 1.9454095 1.9794388 1.9980262 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3048.889 Mflops Seclr4(Backtransform (CPU)) : 0.010 1102.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.40000 2365 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142150 -6.5142137 -6.5141858 -6.5141834 -6.5119794 -6.5119759 -6.5116671 -6.5116649 -6.5045728 -6.5045509 -6.5045072 -6.5044834 -5.7618651 -5.7618645 -3.3048053 -3.3048041 -3.2771402 -3.2771391 -3.2564306 -3.2564290 -1.5117107 -1.5113668 -1.5109619 -1.5105955 -1.5076804 -1.5075992 -1.5046585 -1.5045431 -1.5041959 -1.5041208 -1.5023593 -1.5020997 -1.5017834 -1.5016801 -1.4997468 -1.4996704 -1.4987160 -1.4985037 -1.4968825 -1.4967982 -0.1175381 -0.0700537 0.0121399 0.0298109 0.2303608 0.2733884 0.3010778 0.3356474 0.3804622 0.4327862 0.4377790 0.4465247 0.4754901 0.4815937 0.4952243 0.5028586 0.5509118 0.5552886 0.6563173 0.6631616 0.6939743 0.7220243 0.7567969 0.8176528 0.8688574 0.8721926 0.9599563 1.0258425 1.0311330 1.0852002 1.1130692 1.1480466 1.1752684 1.2439758 1.2936036 1.3612076 1.3906042 1.4309832 1.4728876 1.5400129 1.5864459 1.6124841 1.6565257 1.6989099 1.7511724 1.7711049 1.8879389 1.9211288 1.9684732 1.9998684 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.42222 2366 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142205 -6.5141914 -6.5141891 -6.5119774 -6.5119765 -6.5116669 -6.5116656 -6.5045741 -6.5045496 -6.5045080 -6.5044820 -5.7618626 -5.7618621 -3.3048507 -3.3048499 -3.2771362 -3.2771351 -3.2564268 -3.2564254 -1.5117366 -1.5114395 -1.5108472 -1.5105288 -1.5077927 -1.5077098 -1.5047306 -1.5046516 -1.5042986 -1.5042421 -1.5023027 -1.5019971 -1.5015251 -1.5014323 -1.4995551 -1.4994990 -1.4986828 -1.4984990 -1.4969003 -1.4968113 -0.1033484 -0.0631048 0.0244517 0.0349635 0.2194907 0.2601832 0.2878901 0.3201334 0.3890738 0.4288872 0.4368043 0.4517329 0.4756912 0.4784494 0.4948725 0.5022202 0.5512407 0.5549262 0.6572462 0.6634880 0.6996842 0.7241988 0.7604303 0.8020531 0.8652274 0.8784370 0.9582195 1.0253294 1.0287950 1.0854293 1.1133835 1.1329271 1.1623592 1.2266013 1.2803066 1.3463406 1.3965369 1.4468168 1.4879049 1.5252950 1.5887373 1.5953145 1.6342955 1.6985275 1.7411403 1.7708206 1.8905668 1.9351200 1.9779637 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.367 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.44444 2367 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142272 -6.5142256 -6.5141970 -6.5141944 -6.5119776 -6.5119756 -6.5116665 -6.5116648 -6.5045743 -6.5045476 -6.5045069 -6.5044808 -5.7618606 -5.7618603 -3.3048861 -3.3048844 -3.2771329 -3.2771319 -3.2564233 -3.2564226 -1.5117842 -1.5115179 -1.5107558 -1.5104769 -1.5078535 -1.5077924 -1.5047910 -1.5047454 -1.5043908 -1.5043248 -1.5022711 -1.5019663 -1.5013065 -1.5012217 -1.4994105 -1.4993552 -1.4986479 -1.4984721 -1.4968925 -1.4968262 -0.0899005 -0.0588229 0.0346051 0.0386776 0.2119455 0.2485086 0.2779547 0.3052174 0.3974007 0.4252177 0.4374625 0.4571378 0.4739581 0.4759253 0.4953582 0.5011886 0.5513690 0.5545479 0.6581282 0.6638219 0.7051535 0.7271364 0.7637931 0.7877048 0.8597326 0.8846784 0.9571872 1.0257526 1.0319691 1.0802882 1.1045813 1.1326999 1.1548081 1.2102955 1.2695423 1.3314203 1.4077465 1.4632664 1.5024639 1.5096851 1.5710600 1.5966415 1.6191209 1.6903429 1.7393827 1.7695099 1.8940256 1.9370862 1.9818151 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 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 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1093.367 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.27273 0.46667 2368 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142296 -6.5142290 -6.5142000 -6.5141943 -6.5119786 -6.5119746 -6.5116704 -6.5116633 -6.5045732 -6.5045501 -6.5045083 -6.5044783 -5.7618593 -5.7618590 -3.3049090 -3.3049078 -3.2771312 -3.2771301 -3.2564216 -3.2564204 -1.5117881 -1.5115983 -1.5107066 -1.5104318 -1.5079145 -1.5078221 -1.5048303 -1.5048124 -1.5044323 -1.5043247 -1.5022522 -1.5019393 -1.5011471 -1.5010830 -1.4993111 -1.4992548 -1.4986301 -1.4984645 -1.4969077 -1.4968578 -0.0778484 -0.0579881 0.0387757 0.0441370 0.2076113 0.2392753 0.2730265 0.2921236 0.4043195 0.4219074 0.4391277 0.4621528 0.4710752 0.4737475 0.4962357 0.4999436 0.5514534 0.5541948 0.6588038 0.6640708 0.7092673 0.7318296 0.7638654 0.7775109 0.8554690 0.8884302 0.9568864 1.0297805 1.0362793 1.0694433 1.0956471 1.1399458 1.1511286 1.1958585 1.2626456 1.3196511 1.4209068 1.4750891 1.4943257 1.5235649 1.5510363 1.5824320 1.6251379 1.6762621 1.7446804 1.7657468 1.8991407 1.9303950 1.9908025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 88 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.27273 0.48889 2369 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142323 -6.5142297 -6.5142004 -6.5141966 -6.5119785 -6.5119744 -6.5116715 -6.5116633 -6.5045730 -6.5045498 -6.5045076 -6.5044780 -5.7618586 -5.7618584 -3.3049209 -3.3049197 -3.2771301 -3.2771290 -3.2564206 -3.2564194 -1.5118049 -1.5116187 -1.5106751 -1.5104068 -1.5079668 -1.5078551 -1.5048375 -1.5048069 -1.5044516 -1.5043705 -1.5022331 -1.5019137 -1.5010755 -1.5010057 -1.4992575 -1.4992242 -1.4986067 -1.4984681 -1.4968983 -1.4968710 -0.0680683 -0.0609687 0.0395840 0.0482786 0.2058279 0.2339334 0.2732258 0.2825554 0.4088167 0.4193259 0.4406580 0.4662906 0.4688779 0.4712577 0.4971726 0.4987925 0.5515366 0.5539517 0.6591697 0.6641963 0.7113378 0.7371822 0.7586308 0.7748077 0.8532407 0.8899468 0.9570492 1.0333968 1.0427895 1.0574433 1.0909610 1.1471390 1.1495865 1.1856808 1.2595878 1.3130369 1.4324912 1.4687781 1.5024425 1.5340251 1.5425755 1.5625203 1.6373890 1.6621099 1.7522089 1.7597494 1.9049184 1.9225915 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4607.523 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2890.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 1233.814 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.00000 2370 MATRIX SIZE 717 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140981 -6.5140836 -6.5140644 -6.5140558 -6.5120036 -6.5119949 -6.5116791 -6.5116683 -6.5045829 -6.5045723 -6.5045439 -6.5045064 -5.7619279 -5.7619263 -3.3037073 -3.3037043 -3.2772441 -3.2772432 -3.2565242 -3.2565214 -1.5162430 -1.5160540 -1.5103245 -1.5101899 -1.5086532 -1.5082503 -1.5054868 -1.5051426 -1.5036488 -1.5031877 -1.5029544 -1.5024244 -1.5017639 -1.5016839 -1.5014130 -1.5013053 -1.4992042 -1.4989320 -1.4971321 -1.4967380 -0.2654094 -0.1991234 -0.1413507 -0.0939264 0.2352996 0.2962279 0.3439662 0.4266653 0.4681736 0.4841643 0.4926757 0.4972794 0.5103911 0.5162369 0.5178783 0.5320821 0.5384587 0.5527846 0.7196974 0.7319185 0.8209213 0.8330882 0.8853908 0.9180773 0.9536990 0.9912614 1.0003797 1.1117612 1.1514493 1.1743931 1.2459328 1.2862394 1.3161158 1.3453848 1.4371560 1.4512564 1.4809785 1.5056877 1.5177843 1.5678366 1.5821329 1.5871313 1.6419050 1.6726069 1.6729203 1.7424547 1.7430358 1.7806960 1.7935290 1.8053964 1.8195555 1.8563115 1.8974988 1.9162947 1.9260145 1.9446120 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2915.255 Mflops Seclr4(Backtransform (CPU)) : 0.010 1253.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.02222 2371 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140996 -6.5140858 -6.5140675 -6.5140602 -6.5120037 -6.5119960 -6.5116793 -6.5116683 -6.5045828 -6.5045723 -6.5045441 -6.5045064 -5.7619276 -5.7619260 -3.3037136 -3.3037104 -3.2772436 -3.2772427 -3.2565237 -3.2565209 -1.5162267 -1.5160281 -1.5102938 -1.5102103 -1.5086983 -1.5082920 -1.5055010 -1.5051782 -1.5036387 -1.5031819 -1.5029522 -1.5024201 -1.5017760 -1.5017123 -1.5014405 -1.5013228 -1.4992024 -1.4989327 -1.4971329 -1.4967384 -0.2648950 -0.1986524 -0.1408330 -0.0934572 0.2357657 0.2966394 0.3442077 0.4268289 0.4672904 0.4830798 0.4934469 0.4983029 0.5097898 0.5148477 0.5192051 0.5327089 0.5385483 0.5526913 0.7198194 0.7321598 0.8182249 0.8307386 0.8852384 0.9125685 0.9463381 0.9917711 0.9947653 1.1131888 1.1584795 1.1823608 1.2462546 1.2860080 1.3212963 1.3476720 1.4322612 1.4441709 1.4700452 1.5127053 1.5191135 1.5596029 1.5757057 1.6017529 1.6330991 1.6767007 1.6846176 1.7325026 1.7479206 1.7797475 1.7848278 1.8071870 1.8318924 1.8576831 1.8950406 1.9117616 1.9276093 1.9506767 1.9965359 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= 0.33333 0.31818 0.04444 2372 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140995 -6.5140867 -6.5140698 -6.5140587 -6.5120020 -6.5119943 -6.5116787 -6.5116690 -6.5045833 -6.5045712 -6.5045428 -6.5045053 -5.7619266 -5.7619249 -3.3037317 -3.3037269 -3.2772417 -3.2772409 -3.2565222 -3.2565197 -1.5161076 -1.5159372 -1.5101202 -1.5100529 -1.5086816 -1.5083088 -1.5055096 -1.5052159 -1.5036077 -1.5031522 -1.5029273 -1.5023962 -1.5018280 -1.5017522 -1.5014534 -1.5013613 -1.4992055 -1.4989152 -1.4971314 -1.4967014 -0.2633528 -0.1972410 -0.1392807 -0.0920509 0.2371605 0.2978680 0.3449180 0.4273095 0.4648873 0.4806043 0.4954762 0.5005454 0.5082657 0.5128368 0.5211204 0.5339976 0.5390592 0.5523908 0.7201735 0.7328789 0.8066606 0.8283325 0.8833440 0.8990531 0.9277042 0.9763739 0.9956774 1.1164652 1.1777802 1.2032470 1.2470617 1.2847512 1.3355981 1.3512578 1.4191554 1.4358194 1.4490985 1.5068246 1.5208470 1.5594582 1.5768300 1.5894392 1.6446819 1.6867901 1.6935910 1.7265353 1.7451492 1.7751204 1.7869849 1.8124168 1.8359342 1.8613641 1.8920827 1.9171711 1.9314085 1.9541260 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)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.06667 2373 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140990 -6.5140887 -6.5140676 -6.5140660 -6.5119999 -6.5119892 -6.5116757 -6.5116673 -6.5045792 -6.5045682 -6.5045403 -6.5045047 -5.7619249 -5.7619232 -3.3037597 -3.3037557 -3.2772385 -3.2772378 -3.2565186 -3.2565168 -1.5159548 -1.5157193 -1.5099144 -1.5098538 -1.5087104 -1.5083785 -1.5055026 -1.5052695 -1.5035270 -1.5030988 -1.5028862 -1.5023560 -1.5018935 -1.5018029 -1.5014762 -1.5014115 -1.4991561 -1.4988744 -1.4970801 -1.4967008 -0.2607850 -0.1948927 -0.1366962 -0.0897117 0.2394724 0.2998958 0.3460509 0.4280759 0.4614221 0.4777286 0.4981335 0.5025147 0.5066454 0.5109920 0.5230715 0.5345417 0.5406578 0.5518185 0.7207066 0.7340437 0.7871304 0.8273312 0.8696927 0.8903328 0.9039611 0.9524185 0.9984699 1.1200935 1.2051457 1.2299950 1.2483484 1.2814678 1.3493520 1.3547144 1.4038000 1.4242377 1.4409072 1.4904279 1.5220191 1.5469046 1.5707164 1.5861525 1.6628437 1.6903055 1.6946234 1.7262149 1.7500562 1.7785697 1.7887948 1.8162971 1.8367654 1.8557024 1.8938157 1.9334733 1.9439328 1.9631382 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3033.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.08889 2374 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141017 -6.5140954 -6.5140752 -6.5140743 -6.5119998 -6.5119899 -6.5116753 -6.5116679 -6.5045797 -6.5045676 -6.5045413 -6.5045051 -5.7619227 -5.7619211 -3.3037995 -3.3037961 -3.2772347 -3.2772339 -3.2565159 -3.2565136 -1.5157408 -1.5155112 -1.5096006 -1.5095837 -1.5088512 -1.5085073 -1.5055967 -1.5053631 -1.5034546 -1.5030604 -1.5028694 -1.5023199 -1.5019951 -1.5019349 -1.5015911 -1.5015011 -1.4991400 -1.4988650 -1.4970865 -1.4967162 -0.2571961 -0.1916150 -0.1330845 -0.0864491 0.2426765 0.3026897 0.3475244 0.4290702 0.4572491 0.4749334 0.4996160 0.5032908 0.5060293 0.5102962 0.5249267 0.5337244 0.5431076 0.5509622 0.7213014 0.7355396 0.7639961 0.8237690 0.8478299 0.8738594 0.8932128 0.9249969 1.0011822 1.1231915 1.2329354 1.2412125 1.2625109 1.2792515 1.3454044 1.3627695 1.3851539 1.4179295 1.4552986 1.4768437 1.5183741 1.5316517 1.5502371 1.5852914 1.6816850 1.6833879 1.6994450 1.7165336 1.7745140 1.7808123 1.7898093 1.8079411 1.8483250 1.8595737 1.8959368 1.9412472 1.9740541 1.9842890 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.11111 2375 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5140996 -6.5140806 -6.5140793 -6.5119991 -6.5119885 -6.5116749 -6.5116666 -6.5045788 -6.5045646 -6.5045402 -6.5045058 -5.7619198 -5.7619183 -3.3038489 -3.3038460 -3.2772299 -3.2772290 -3.2565117 -3.2565098 -1.5153990 -1.5152328 -1.5092484 -1.5092009 -1.5089316 -1.5086280 -1.5056998 -1.5054511 -1.5033644 -1.5030261 -1.5027932 -1.5022927 -1.5021104 -1.5019886 -1.5016922 -1.5016094 -1.4991303 -1.4988248 -1.4970804 -1.4967183 -0.2525919 -0.1874181 -0.1284522 -0.0822736 0.2467413 0.3062017 0.3492154 0.4302135 0.4526058 0.4724295 0.4973325 0.5046557 0.5059495 0.5114759 0.5265321 0.5316956 0.5451321 0.5501622 0.7216882 0.7361716 0.7414120 0.8078738 0.8314218 0.8519848 0.8889238 0.9008935 1.0037922 1.1252791 1.2253103 1.2524062 1.2793335 1.2953318 1.3365893 1.3510029 1.3789472 1.4296377 1.4632023 1.4770146 1.5091544 1.5220944 1.5404624 1.5720714 1.6666359 1.6889771 1.7036465 1.7217249 1.7712563 1.7884407 1.7952951 1.8192860 1.8543025 1.8802103 1.9071501 1.9474751 1.9863042 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.13333 2376 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141077 -6.5141059 -6.5140876 -6.5140852 -6.5119970 -6.5119885 -6.5116746 -6.5116656 -6.5045777 -6.5045627 -6.5045390 -6.5045061 -5.7619164 -5.7619150 -3.3039071 -3.3039054 -3.2772242 -3.2772234 -3.2565070 -3.2565049 -1.5150837 -1.5148953 -1.5091625 -1.5088776 -1.5087285 -1.5086678 -1.5057995 -1.5055600 -1.5032785 -1.5030349 -1.5027144 -1.5023209 -1.5021731 -1.5020279 -1.5018185 -1.5017041 -1.4991295 -1.4987931 -1.4970740 -1.4967235 -0.2469810 -0.1823166 -0.1228085 -0.0772024 0.2516162 0.3103599 0.3509458 0.4313626 0.4476627 0.4702707 0.4936632 0.5026129 0.5089543 0.5124364 0.5273520 0.5290269 0.5450858 0.5504831 0.7162063 0.7229183 0.7394546 0.7835301 0.8099367 0.8440445 0.8650711 0.8987009 1.0062828 1.1259334 1.2034106 1.2518141 1.2826639 1.3074128 1.3310101 1.3471372 1.3877608 1.4380084 1.4567735 1.4813584 1.5033729 1.5185316 1.5534828 1.5633513 1.6434050 1.6772743 1.6995520 1.7342643 1.7694441 1.7940326 1.8027616 1.8379883 1.8744736 1.8991839 1.9217047 1.9543131 1.9746507 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2995.212 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.15556 2377 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141172 -6.5141153 -6.5140972 -6.5140951 -6.5119954 -6.5119875 -6.5116739 -6.5116641 -6.5045770 -6.5045585 -6.5045358 -6.5045052 -5.7619125 -5.7619113 -3.3039732 -3.3039723 -3.2772179 -3.2772170 -3.2565005 -3.2564991 -1.5147386 -1.5145806 -1.5093274 -1.5089802 -1.5083207 -1.5082912 -1.5059564 -1.5056677 -1.5032159 -1.5030448 -1.5026529 -1.5024453 -1.5021583 -1.5020237 -1.5019393 -1.5018369 -1.4991017 -1.4987588 -1.4970315 -1.4967225 -0.2403748 -0.1763304 -0.1161662 -0.0712587 0.2572288 0.3150644 0.3524694 0.4321516 0.4427226 0.4683756 0.4892285 0.5003308 0.5095027 0.5120969 0.5255887 0.5288491 0.5434414 0.5511894 0.6977358 0.7209721 0.7395342 0.7603399 0.7863230 0.8308776 0.8515477 0.9008212 1.0085177 1.1245625 1.1784525 1.2405703 1.2680617 1.2944221 1.3372393 1.3661755 1.3908077 1.4427156 1.4523546 1.4750011 1.4970203 1.5312400 1.5692758 1.5835904 1.6174763 1.6596653 1.6923741 1.7283488 1.7785193 1.8019043 1.8238168 1.8450331 1.9002093 1.9105477 1.9318041 1.9618046 1.9782842 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.17778 2378 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141296 -6.5141248 -6.5141093 -6.5141018 -6.5119953 -6.5119847 -6.5116673 -6.5116670 -6.5045723 -6.5045582 -6.5045329 -6.5045028 -5.7619084 -5.7619071 -3.3040470 -3.3040450 -3.2772107 -3.2772104 -3.2564946 -3.2564924 -1.5143388 -1.5142077 -1.5095301 -1.5091974 -1.5078557 -1.5077551 -1.5061168 -1.5058074 -1.5032200 -1.5029986 -1.5026945 -1.5025018 -1.5021916 -1.5020818 -1.5019139 -1.5018666 -1.4990694 -1.4987270 -1.4969963 -1.4966904 -0.2327882 -0.1694858 -0.1085421 -0.0644735 0.2634718 0.3201656 0.3534530 0.4310381 0.4391364 0.4664049 0.4838147 0.4975191 0.5029008 0.5128995 0.5246368 0.5292220 0.5416608 0.5508695 0.6828134 0.7159763 0.7342904 0.7430155 0.7688492 0.8078496 0.8530534 0.9033888 1.0101850 1.1202920 1.1537840 1.2218284 1.2403440 1.2946575 1.3330785 1.3678008 1.3979667 1.4166765 1.4671375 1.4894721 1.4988264 1.5372903 1.5890233 1.6033480 1.6076791 1.6404812 1.6897324 1.7260257 1.7810367 1.8054416 1.8487352 1.8556909 1.8900570 1.9251429 1.9553666 1.9659232 1.9992699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.20000 2379 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141299 -6.5141140 -6.5141092 -6.5119872 -6.5119827 -6.5116664 -6.5116643 -6.5045711 -6.5045537 -6.5045306 -6.5045005 -5.7619039 -5.7619027 -3.3041252 -3.3041233 -3.2772030 -3.2772025 -3.2564874 -3.2564857 -1.5139149 -1.5138189 -1.5096790 -1.5093492 -1.5072874 -1.5071793 -1.5062242 -1.5059056 -1.5032792 -1.5029654 -1.5027743 -1.5025513 -1.5023325 -1.5019890 -1.5019260 -1.5017051 -1.4990072 -1.4987016 -1.4969805 -1.4966521 -0.2242411 -0.1618175 -0.0999578 -0.0568894 0.2701724 0.3254477 0.3534788 0.4257564 0.4387613 0.4632415 0.4772059 0.4908428 0.4976051 0.5114131 0.5231674 0.5298572 0.5404126 0.5493955 0.6721725 0.7059515 0.7211553 0.7328468 0.7603606 0.7905751 0.8569017 0.9058533 1.0106929 1.1120949 1.1316117 1.2009332 1.2108576 1.2985542 1.3242382 1.3577508 1.3856460 1.3958519 1.4759657 1.5123060 1.5208460 1.5406496 1.5663766 1.6151622 1.6221720 1.6465871 1.7051637 1.7302608 1.7807359 1.8060966 1.8503769 1.8575256 1.9022984 1.9270764 1.9569427 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.22222 2380 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141335 -6.5141232 -6.5141208 -6.5119845 -6.5119816 -6.5116652 -6.5116647 -6.5045722 -6.5045503 -6.5045280 -6.5045024 -5.7618993 -5.7618981 -3.3042074 -3.3042063 -3.2771954 -3.2771950 -3.2564808 -3.2564791 -1.5135045 -1.5134364 -1.5098796 -1.5095350 -1.5068551 -1.5066898 -1.5062510 -1.5059744 -1.5034106 -1.5030815 -1.5028418 -1.5026567 -1.5024395 -1.5020240 -1.5017472 -1.5015315 -1.4989996 -1.4986550 -1.4969542 -1.4966809 -0.2147593 -0.1533714 -0.0904433 -0.0485631 0.2770473 0.3305552 0.3520756 0.4172392 0.4397959 0.4562373 0.4709949 0.4821645 0.4954945 0.5066181 0.5200624 0.5295629 0.5399905 0.5479976 0.6652581 0.6946569 0.7071023 0.7234805 0.7548532 0.7843748 0.8614804 0.9077389 1.0091209 1.0996537 1.1137914 1.1779178 1.1847560 1.2995968 1.3146800 1.3422316 1.3671364 1.3776356 1.4784591 1.5241439 1.5335762 1.5464547 1.5617226 1.6060959 1.6331713 1.6889771 1.7234738 1.7453197 1.7829437 1.8029974 1.8380791 1.8556582 1.9123896 1.9256799 1.9761682 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.24444 2381 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141606 -6.5141458 -6.5141384 -6.5141326 -6.5119861 -6.5119811 -6.5116677 -6.5116655 -6.5045734 -6.5045499 -6.5045278 -6.5045018 -5.7618945 -5.7618934 -3.3042924 -3.3042911 -3.2771879 -3.2771873 -3.2564738 -3.2564726 -1.5131558 -1.5130693 -1.5101141 -1.5097762 -1.5068063 -1.5065053 -1.5059158 -1.5058065 -1.5035803 -1.5032628 -1.5030387 -1.5027668 -1.5025227 -1.5020763 -1.5015302 -1.5013490 -1.4989656 -1.4986273 -1.4969960 -1.4966998 -0.2043761 -0.1442092 -0.0800373 -0.0395704 0.2835831 0.3347864 0.3489647 0.4057587 0.4402462 0.4461695 0.4663830 0.4749085 0.4942194 0.4990185 0.5149658 0.5267859 0.5405091 0.5483552 0.6611174 0.6844630 0.6968622 0.7128436 0.7514006 0.7865194 0.8662878 0.9084339 1.0044848 1.0849669 1.1009939 1.1505755 1.1652651 1.2902773 1.3060588 1.3264914 1.3451051 1.3722587 1.4727474 1.5099369 1.5300717 1.5357107 1.5968932 1.6065574 1.6642139 1.7148079 1.7430286 1.7587036 1.7942328 1.8059052 1.8239958 1.8596810 1.9082455 1.9236726 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.26667 2382 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141664 -6.5141554 -6.5141451 -6.5141373 -6.5119855 -6.5119804 -6.5116677 -6.5116647 -6.5045729 -6.5045481 -6.5045255 -6.5045004 -5.7618896 -5.7618887 -3.3043770 -3.3043755 -3.2771805 -3.2771796 -3.2564668 -3.2564657 -1.5127863 -1.5126586 -1.5102962 -1.5099797 -1.5069031 -1.5065783 -1.5053580 -1.5052297 -1.5037358 -1.5034110 -1.5032233 -1.5029209 -1.5024828 -1.5020704 -1.5012737 -1.5011076 -1.4989279 -1.4986050 -1.4969912 -1.4967093 -0.1931348 -0.1344111 -0.0687905 -0.0300142 0.2887649 0.3359957 0.3453325 0.3918922 0.4323735 0.4431101 0.4617523 0.4694487 0.4896538 0.4935812 0.5086171 0.5219092 0.5417879 0.5503274 0.6587255 0.6759892 0.6901659 0.7050572 0.7500276 0.7924075 0.8709062 0.9071679 0.9966273 1.0704508 1.0934218 1.1241936 1.1470665 1.2772568 1.2807910 1.3208117 1.3306453 1.3715231 1.4636054 1.4877637 1.5105063 1.5395765 1.5990266 1.6498488 1.6939517 1.7178003 1.7504323 1.7834113 1.7987782 1.8126903 1.8339528 1.8718494 1.9030774 1.9250036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.28889 2383 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141773 -6.5141671 -6.5141527 -6.5141497 -6.5119841 -6.5119822 -6.5116672 -6.5116647 -6.5045714 -6.5045480 -6.5045245 -6.5044985 -5.7618848 -5.7618840 -3.3044602 -3.3044594 -3.2771728 -3.2771712 -3.2564599 -3.2564586 -1.5124503 -1.5123175 -1.5104891 -1.5102493 -1.5070673 -1.5067359 -1.5048187 -1.5046841 -1.5038472 -1.5035320 -1.5034105 -1.5031808 -1.5024325 -1.5020608 -1.5010245 -1.5008821 -1.4988911 -1.4985877 -1.4969853 -1.4967067 -0.1810942 -0.1240871 -0.0567735 -0.0200364 0.2905714 0.3307329 0.3440681 0.3780163 0.4202427 0.4423457 0.4579409 0.4655580 0.4796080 0.4932418 0.5028029 0.5160458 0.5435231 0.5528962 0.6571856 0.6699420 0.6850277 0.7031963 0.7495129 0.8001411 0.8748263 0.9031126 0.9868023 1.0576802 1.0885395 1.1025498 1.1288913 1.2512688 1.2629109 1.3020834 1.3356452 1.3706521 1.4530827 1.4674982 1.4893188 1.5462345 1.6029898 1.6773378 1.7018967 1.7351539 1.7517294 1.7881308 1.8034991 1.8412224 1.8476859 1.8981093 1.9021752 1.9328988 1.9899903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1162.149 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.31111 2384 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141827 -6.5141783 -6.5141630 -6.5141575 -6.5119842 -6.5119832 -6.5116701 -6.5116648 -6.5045722 -6.5045476 -6.5045235 -6.5044942 -5.7618802 -5.7618795 -3.3045413 -3.3045400 -3.2771652 -3.2771638 -3.2564532 -3.2564520 -1.5121703 -1.5119643 -1.5107029 -1.5104472 -1.5072080 -1.5069787 -1.5044158 -1.5042111 -1.5039404 -1.5036039 -1.5035357 -1.5032973 -1.5023782 -1.5020412 -1.5007585 -1.5006193 -1.4988502 -1.4985909 -1.4969814 -1.4967432 -0.1683293 -0.1133843 -0.0440810 -0.0098296 0.2861127 0.3220560 0.3418073 0.3674717 0.4068028 0.4411893 0.4546810 0.4625818 0.4711819 0.4921841 0.4991015 0.5102308 0.5454716 0.5554037 0.6559897 0.6661804 0.6822908 0.7058673 0.7491338 0.8089251 0.8773767 0.8958447 0.9768729 1.0477783 1.0737490 1.0973716 1.1114455 1.2228743 1.2434405 1.2886286 1.3366891 1.3720454 1.4347580 1.4550394 1.4744533 1.5544842 1.6081253 1.6616058 1.7138362 1.7454413 1.7675404 1.7821970 1.8301588 1.8390800 1.8926025 1.9032880 1.9184064 1.9513602 1.9916677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.33333 2385 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141910 -6.5141884 -6.5141679 -6.5141646 -6.5119833 -6.5119811 -6.5116681 -6.5116637 -6.5045698 -6.5045458 -6.5045198 -6.5044921 -5.7618758 -5.7618751 -3.3046172 -3.3046157 -3.2771580 -3.2771566 -3.2564466 -3.2564452 -1.5119424 -1.5116959 -1.5108302 -1.5106142 -1.5073509 -1.5071254 -1.5043694 -1.5041545 -1.5038478 -1.5037323 -1.5032446 -1.5031522 -1.5023057 -1.5019753 -1.5004907 -1.5003563 -1.4987933 -1.4985510 -1.4969673 -1.4967432 -0.1549449 -0.1025045 -0.0308466 0.0003445 0.2747906 0.3111663 0.3358931 0.3617122 0.3938917 0.4411001 0.4507800 0.4563702 0.4695109 0.4896020 0.4978073 0.5055118 0.5474805 0.5575234 0.6552128 0.6640641 0.6825306 0.7110703 0.7486648 0.8180976 0.8770349 0.8866425 0.9681246 1.0405994 1.0565380 1.0931635 1.1035245 1.1954902 1.2216322 1.2769659 1.3324156 1.3771765 1.4149750 1.4380855 1.4753948 1.5630647 1.6118280 1.6418402 1.7012108 1.7532694 1.7595127 1.8121430 1.8311253 1.8711309 1.8990165 1.9283340 1.9443854 1.9618969 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.35556 2386 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141978 -6.5141742 -6.5141709 -6.5119817 -6.5119771 -6.5116680 -6.5116609 -6.5045664 -6.5045450 -6.5045201 -6.5044887 -5.7618719 -5.7618711 -3.3046879 -3.3046858 -3.2771506 -3.2771503 -3.2564401 -3.2564392 -1.5117805 -1.5114734 -1.5109453 -1.5106706 -1.5074762 -1.5073024 -1.5044592 -1.5042493 -1.5039516 -1.5038345 -1.5027975 -1.5027788 -1.5022065 -1.5019145 -1.5002202 -1.5000816 -1.4987349 -1.4985158 -1.4969467 -1.4967721 -0.1410798 -0.0917250 -0.0172585 0.0101378 0.2596623 0.2974341 0.3262561 0.3559282 0.3862124 0.4423253 0.4470019 0.4492765 0.4716231 0.4865638 0.4967877 0.5029274 0.5494497 0.5590678 0.6550630 0.6630480 0.6851634 0.7175263 0.7483144 0.8263865 0.8693895 0.8812338 0.9608408 1.0348632 1.0428343 1.0815086 1.1090208 1.1696683 1.2000976 1.2633826 1.3254169 1.3801871 1.3999112 1.4241602 1.4842016 1.5691212 1.6087825 1.6287939 1.6867033 1.7384134 1.7595087 1.8185516 1.8535009 1.8959756 1.9083275 1.9483032 1.9704047 1.9839036 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.937 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.37778 2387 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142081 -6.5142059 -6.5141802 -6.5141784 -6.5119814 -6.5119772 -6.5116677 -6.5116616 -6.5045686 -6.5045455 -6.5045184 -6.5044869 -5.7618683 -5.7618676 -3.3047506 -3.3047497 -3.2771447 -3.2771445 -3.2564349 -3.2564342 -1.5117326 -1.5113707 -1.5109714 -1.5106755 -1.5075921 -1.5074497 -1.5045784 -1.5044407 -1.5041055 -1.5040138 -1.5024851 -1.5023979 -1.5020205 -1.5018599 -1.4999671 -1.4998168 -1.4987122 -1.4985181 -1.4969334 -1.4967845 -0.1269265 -0.0814276 -0.0035896 0.0191093 0.2438876 0.2820779 0.3136448 0.3446461 0.3871652 0.4410168 0.4434005 0.4480850 0.4739500 0.4837716 0.4953000 0.5023475 0.5512980 0.5599572 0.6554917 0.6627852 0.6895086 0.7240421 0.7488602 0.8296780 0.8609800 0.8778013 0.9547724 1.0294587 1.0326628 1.0745710 1.1157940 1.1462151 1.1806453 1.2472426 1.3157100 1.3722787 1.3923784 1.4238247 1.4964837 1.5649042 1.6036699 1.6224763 1.6784848 1.7164655 1.7630622 1.8038818 1.8842311 1.8952166 1.9362056 1.9778581 1.9846560 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) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 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 1090.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.40000 2388 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142168 -6.5142070 -6.5141867 -6.5141848 -6.5119823 -6.5119759 -6.5116655 -6.5116616 -6.5045679 -6.5045418 -6.5045201 -6.5044845 -5.7618652 -5.7618646 -3.3048054 -3.3048040 -3.2771396 -3.2771394 -3.2564302 -3.2564287 -1.5117187 -1.5114060 -1.5108788 -1.5105991 -1.5077046 -1.5075756 -1.5046507 -1.5045627 -1.5042267 -1.5041284 -1.5023526 -1.5021128 -1.5017679 -1.5016982 -1.4997400 -1.4995903 -1.4986732 -1.4984528 -1.4969732 -1.4968256 -0.1127522 -0.0721299 0.0097573 0.0267671 0.2294908 0.2666628 0.2997638 0.3300014 0.3928924 0.4359791 0.4422486 0.4517224 0.4751099 0.4815256 0.4944768 0.5023465 0.5529662 0.5602193 0.6562982 0.6629581 0.6950875 0.7292416 0.7516028 0.8216746 0.8618735 0.8732419 0.9498952 1.0214825 1.0286541 1.0716685 1.1186527 1.1297205 1.1650349 1.2297026 1.3028899 1.3570639 1.3925588 1.4342132 1.5108129 1.5486511 1.5993527 1.6204819 1.6788326 1.6944462 1.7631159 1.7884614 1.8871554 1.9132463 1.9576517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.652 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.42222 2389 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142215 -6.5142195 -6.5141913 -6.5141902 -6.5119819 -6.5119758 -6.5116678 -6.5116615 -6.5045691 -6.5045432 -6.5045187 -6.5044832 -5.7618626 -5.7618621 -3.3048507 -3.3048497 -3.2771357 -3.2771354 -3.2564265 -3.2564252 -1.5117389 -1.5114775 -1.5107795 -1.5105358 -1.5077959 -1.5077255 -1.5047444 -1.5046831 -1.5043327 -1.5042566 -1.5022981 -1.5020146 -1.5014931 -1.5014836 -1.4995585 -1.4994352 -1.4986378 -1.4984470 -1.4969637 -1.4968409 -0.0989278 -0.0645128 0.0221614 0.0327116 0.2177072 0.2523957 0.2867184 0.3146291 0.3998507 0.4315915 0.4424069 0.4562451 0.4744226 0.4799910 0.4947487 0.5021639 0.5543725 0.5599902 0.6572406 0.6633229 0.7014386 0.7326438 0.7570590 0.8071174 0.8644008 0.8711398 0.9464008 1.0147107 1.0275675 1.0684945 1.1073760 1.1309425 1.1556414 1.2121712 1.2887388 1.3409163 1.3991908 1.4485291 1.5231198 1.5321836 1.5845855 1.6286712 1.6726451 1.6849190 1.7576823 1.7750578 1.8875356 1.9276325 1.9725671 1.9968185 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.44444 2390 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142288 -6.5142263 -6.5141950 -6.5141941 -6.5119816 -6.5119754 -6.5116700 -6.5116616 -6.5045692 -6.5045442 -6.5045174 -6.5044820 -5.7618606 -5.7618602 -3.3048854 -3.3048847 -3.2771325 -3.2771322 -3.2564237 -3.2564223 -1.5117800 -1.5115592 -1.5107014 -1.5104715 -1.5078814 -1.5078256 -1.5048374 -1.5047748 -1.5044083 -1.5043536 -1.5022648 -1.5019720 -1.5012762 -1.5012630 -1.4994150 -1.4993152 -1.4986132 -1.4984457 -1.4969506 -1.4968531 -0.0859678 -0.0593886 0.0324193 0.0371584 0.2091487 0.2402594 0.2765228 0.3000027 0.4063801 0.4278818 0.4439329 0.4606800 0.4724212 0.4787411 0.4957712 0.5016074 0.5554508 0.5595122 0.6581188 0.6637055 0.7078369 0.7357164 0.7638110 0.7914560 0.8586030 0.8769043 0.9443106 1.0118563 1.0266322 1.0605326 1.1006728 1.1325177 1.1542016 1.1960147 1.2756353 1.3266687 1.4099836 1.4640840 1.5071328 1.5453344 1.5662787 1.6354404 1.6571289 1.6913958 1.7470982 1.7652502 1.8908415 1.9337898 1.9789742 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2920.022 Mflops Seclr4(Backtransform (CPU)) : 0.010 1105.881 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.31818 0.46667 2391 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142349 -6.5142304 -6.5141997 -6.5141980 -6.5119797 -6.5119754 -6.5116716 -6.5116646 -6.5045714 -6.5045449 -6.5045161 -6.5044840 -5.7618594 -5.7618590 -3.3049096 -3.3049085 -3.2771309 -3.2771303 -3.2564220 -3.2564211 -1.5118197 -1.5116062 -1.5106648 -1.5104465 -1.5079647 -1.5078811 -1.5048893 -1.5048541 -1.5044633 -1.5044417 -1.5022405 -1.5019610 -1.5011511 -1.5010868 -1.4993131 -1.4992942 -1.4986070 -1.4984766 -1.4969340 -1.4968510 -0.0745636 -0.0575586 0.0372839 0.0425610 0.2038307 0.2312012 0.2707867 0.2874054 0.4116705 0.4246933 0.4463304 0.4644555 0.4700523 0.4774133 0.4970174 0.5007263 0.5561336 0.5590627 0.6587836 0.6639944 0.7130383 0.7404259 0.7695472 0.7770126 0.8526284 0.8817798 0.9434528 1.0132731 1.0251111 1.0490721 1.1001897 1.1330449 1.1571382 1.1827815 1.2655658 1.3159628 1.4229938 1.4761315 1.4927625 1.5466534 1.5643877 1.6227978 1.6624320 1.6944492 1.7381754 1.7566060 1.8966469 1.9310717 1.9852780 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 89 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3075.097 Mflops Seclr4(Backtransform (CPU)) : 0.010 1096.489 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.31818 0.48889 2392 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142305 -6.5142292 -6.5141998 -6.5141936 -6.5119814 -6.5119750 -6.5116701 -6.5116627 -6.5045699 -6.5045459 -6.5045139 -6.5044828 -5.7618585 -5.7618584 -3.3049201 -3.3049198 -3.2771300 -3.2771293 -3.2564207 -3.2564204 -1.5117969 -1.5116364 -1.5106333 -1.5104072 -1.5079430 -1.5078577 -1.5048826 -1.5048503 -1.5044151 -1.5043943 -1.5022605 -1.5019362 -1.5010748 -1.5010323 -1.4992508 -1.4992079 -1.4985981 -1.4984355 -1.4969158 -1.4968683 -0.0656211 -0.0594727 0.0384406 0.0466906 0.2013663 0.2262559 0.2698686 0.2786208 0.4152165 0.4222063 0.4483280 0.4669446 0.4682250 0.4763188 0.4981254 0.4997785 0.5564295 0.5588330 0.6591411 0.6641518 0.7158178 0.7471527 0.7638480 0.7742966 0.8489812 0.8842410 0.9433453 1.0168043 1.0242073 1.0393929 1.1014628 1.1337270 1.1599217 1.1746620 1.2600812 1.3101542 1.4350035 1.4688083 1.5000164 1.5308561 1.5833701 1.6031973 1.6745905 1.6898095 1.7367646 1.7492559 1.9026644 1.9251756 1.9934279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.00000 2393 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140964 -6.5140841 -6.5140642 -6.5140551 -6.5120022 -6.5119966 -6.5116783 -6.5116671 -6.5045783 -6.5045686 -6.5045441 -6.5045113 -5.7619277 -5.7619265 -3.3037068 -3.3037042 -3.2772443 -3.2772430 -3.2565239 -3.2565212 -1.5162117 -1.5160650 -1.5103100 -1.5102073 -1.5085976 -1.5082942 -1.5054559 -1.5051727 -1.5035518 -1.5031326 -1.5030198 -1.5024949 -1.5016992 -1.5016217 -1.5014250 -1.5013355 -1.4991168 -1.4989367 -1.4971171 -1.4968114 -0.2584320 -0.2062484 -0.1403719 -0.1015618 0.2497787 0.3025768 0.3567052 0.4243607 0.4616616 0.4694802 0.4925126 0.4960272 0.5117521 0.5162761 0.5188243 0.5286418 0.5403664 0.5514040 0.7095265 0.7194210 0.8316289 0.8412897 0.8800707 0.9058995 0.9587817 0.9949077 0.9979716 1.1009527 1.1540092 1.1718255 1.2556605 1.2996907 1.3211162 1.3556939 1.4593055 1.4638555 1.4877806 1.4933091 1.5257738 1.5804864 1.5936042 1.5948070 1.6313406 1.6681391 1.6687618 1.7205039 1.7288829 1.7636178 1.7777134 1.7800218 1.8039679 1.8388475 1.9064576 1.9199043 1.9390755 1.9466047 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2741.824 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.02222 2394 MATRIX SIZE 718 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140964 -6.5140861 -6.5140676 -6.5140593 -6.5120027 -6.5119981 -6.5116764 -6.5116676 -6.5045790 -6.5045690 -6.5045432 -6.5045111 -5.7619273 -5.7619262 -3.3037126 -3.3037105 -3.2772435 -3.2772426 -3.2565226 -3.2565209 -1.5161957 -1.5160439 -1.5102901 -1.5102270 -1.5086488 -1.5083354 -1.5054607 -1.5051975 -1.5035560 -1.5031244 -1.5030288 -1.5024950 -1.5017059 -1.5016348 -1.5014446 -1.5013660 -1.4991182 -1.4989194 -1.4971188 -1.4968107 -0.2579202 -0.2057694 -0.1398596 -0.1010867 0.2502263 0.3029784 0.3569320 0.4245158 0.4610143 0.4688462 0.4931465 0.4966570 0.5110329 0.5150004 0.5200319 0.5293642 0.5404333 0.5513281 0.7096279 0.7196460 0.8284361 0.8392759 0.8797903 0.9005950 0.9516268 0.9881209 0.9993717 1.1023352 1.1612437 1.1799105 1.2564352 1.3001432 1.3257714 1.3582707 1.4484347 1.4627765 1.4761062 1.4954469 1.5300246 1.5763914 1.5802776 1.6040494 1.6259381 1.6736776 1.6822227 1.7176453 1.7302945 1.7555760 1.7735159 1.7917924 1.8081364 1.8464776 1.9028163 1.9137281 1.9342110 1.9533642 1.9976459 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 719 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 719 128 allocate hpanel 0.7 MB dimensions 719 128 allocate spanelus 0.7 MB dimensions 719 128 allocate slen 0.7 MB dimensions 719 128 allocate x2 0.7 MB dimensions 719 128 allocate legendre 9.1 MB dimensions 719 13 128 allocate al,bl (row) 0.2 MB dimensions 719 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 719 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 719 4 allocate phsc 0.0 MB dimensions 719 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6194.916 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4646.187 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2753.296 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.04444 2395 MATRIX SIZE 719 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140965 -6.5140910 -6.5140682 -6.5140618 -6.5120019 -6.5119978 -6.5116766 -6.5116681 -6.5045793 -6.5045697 -6.5045440 -6.5045113 -5.7619264 -5.7619252 -3.3037313 -3.3037274 -3.2772420 -3.2772410 -3.2565221 -3.2565194 -1.5160816 -1.5159821 -1.5101369 -1.5100833 -1.5086532 -1.5083783 -1.5054947 -1.5052252 -1.5035346 -1.5031022 -1.5030219 -1.5024804 -1.5017737 -1.5017327 -1.5014809 -1.5014057 -1.4991280 -1.4989166 -1.4971217 -1.4968102 -0.2563859 -0.2043339 -0.1383232 -0.0996629 0.2515647 0.3041769 0.3575934 0.4249637 0.4591180 0.4672744 0.4948365 0.4983501 0.5092085 0.5129146 0.5219894 0.5309857 0.5407220 0.5510721 0.7099235 0.7203082 0.8156611 0.8375941 0.8762264 0.8889585 0.9333073 0.9706961 1.0019116 1.1056246 1.1809129 1.2012737 1.2582736 1.2994101 1.3393133 1.3648308 1.4295597 1.4537729 1.4579360 1.4958656 1.5222794 1.5693607 1.5798406 1.5825707 1.6415858 1.6838001 1.6960014 1.7174195 1.7317178 1.7541712 1.7760607 1.7990018 1.8152187 1.8623147 1.9000968 1.9050891 1.9266816 1.9603078 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2586.679 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.06667 2396 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5140986 -6.5140909 -6.5140688 -6.5140674 -6.5120006 -6.5119963 -6.5116763 -6.5116687 -6.5045797 -6.5045696 -6.5045426 -6.5045123 -5.7619247 -5.7619236 -3.3037597 -3.3037566 -3.2772391 -3.2772382 -3.2565196 -3.2565177 -1.5159258 -1.5157462 -1.5098936 -1.5098761 -1.5087071 -1.5084288 -1.5054784 -1.5053107 -1.5034838 -1.5030675 -1.5029786 -1.5024484 -1.5018999 -1.5018355 -1.5015472 -1.5014654 -1.4991383 -1.4989052 -1.4971202 -1.4967715 -0.2538311 -0.2019459 -0.1357654 -0.0972947 0.2537788 0.3061538 0.3586336 0.4256673 0.4561108 0.4653844 0.4971208 0.5006004 0.5069173 0.5108583 0.5239755 0.5323967 0.5415161 0.5505501 0.7103705 0.7214024 0.7953128 0.8360897 0.8595810 0.8843587 0.9095238 0.9466284 1.0046771 1.1094280 1.2085995 1.2300590 1.2600745 1.2943726 1.3588063 1.3697015 1.4105483 1.4401603 1.4464634 1.4900847 1.5106740 1.5534469 1.5559968 1.5831173 1.6630180 1.6888818 1.6979274 1.7156566 1.7443008 1.7684350 1.7785426 1.8061557 1.8230374 1.8595294 1.8998760 1.9193087 1.9294191 1.9676959 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 97 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 1243.191 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.08889 2397 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141015 -6.5140969 -6.5140751 -6.5140720 -6.5119995 -6.5119918 -6.5116758 -6.5116679 -6.5045773 -6.5045678 -6.5045408 -6.5045119 -5.7619225 -5.7619213 -3.3037993 -3.3037962 -3.2772351 -3.2772341 -3.2565161 -3.2565143 -1.5157070 -1.5155367 -1.5096215 -1.5096027 -1.5087906 -1.5085222 -1.5055550 -1.5054041 -1.5034234 -1.5030474 -1.5029081 -1.5024096 -1.5019842 -1.5018801 -1.5016227 -1.5015549 -1.4991134 -1.4988826 -1.4970749 -1.4967695 -0.2502604 -0.1986116 -0.1321908 -0.0939890 0.2568430 0.3088761 0.3599496 0.4265456 0.4522397 0.4636219 0.4988812 0.5028910 0.5049372 0.5094181 0.5257745 0.5325632 0.5430763 0.5496583 0.7108929 0.7228683 0.7714391 0.8254662 0.8439738 0.8761627 0.8913093 0.9195519 1.0073857 1.1128764 1.2378418 1.2557497 1.2637296 1.2874746 1.3654850 1.3749996 1.3922058 1.4327627 1.4504419 1.4751296 1.5087154 1.5313314 1.5389988 1.5715688 1.6782463 1.6925489 1.6986912 1.7126907 1.7559018 1.7783888 1.7900861 1.8153844 1.8339227 1.8524903 1.9013413 1.9395286 1.9544183 1.9790880 1.9935149 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 717 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 717 4 allocate phsc 0.0 MB dimensions 717 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6143.364 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5265.740 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2586.679 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.11111 2398 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141023 -6.5141018 -6.5140818 -6.5140796 -6.5119996 -6.5119914 -6.5116754 -6.5116680 -6.5045769 -6.5045661 -6.5045415 -6.5045131 -5.7619197 -5.7619185 -3.3038487 -3.3038466 -3.2772304 -3.2772293 -3.2565120 -3.2565106 -1.5153967 -1.5152660 -1.5092591 -1.5092300 -1.5089105 -1.5086740 -1.5056725 -1.5054991 -1.5033455 -1.5030372 -1.5028363 -1.5023752 -1.5020956 -1.5019898 -1.5017373 -1.5016669 -1.4990940 -1.4988736 -1.4970725 -1.4967846 -0.2456802 -0.1943414 -0.1276065 -0.0897585 0.2607153 0.3122925 0.3613850 0.4274808 0.4477963 0.4622061 0.4978227 0.5035227 0.5057252 0.5096439 0.5271490 0.5310771 0.5449741 0.5484008 0.7113286 0.7245882 0.7468970 0.8009310 0.8344357 0.8574956 0.8839168 0.8974482 1.0099815 1.1155176 1.2417642 1.2582945 1.2856576 1.2977016 1.3461819 1.3772229 1.3891517 1.4303192 1.4594695 1.4697712 1.5009641 1.5241584 1.5301908 1.5553557 1.6654891 1.6867498 1.6996466 1.7344949 1.7629528 1.7767560 1.7914813 1.8311556 1.8464978 1.8706883 1.9131785 1.9472605 1.9734115 1.9924392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.13333 2399 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141078 -6.5141051 -6.5140852 -6.5140829 -6.5119957 -6.5119889 -6.5116703 -6.5116648 -6.5045706 -6.5045584 -6.5045386 -6.5045116 -5.7619161 -5.7619152 -3.3039057 -3.3039055 -3.2772239 -3.2772231 -3.2565053 -3.2565051 -1.5150480 -1.5148958 -1.5090963 -1.5088660 -1.5087409 -1.5086987 -1.5057592 -1.5055395 -1.5032436 -1.5029801 -1.5026875 -1.5023432 -1.5021262 -1.5020100 -1.5018400 -1.5017492 -1.4990538 -1.4988102 -1.4970137 -1.4967758 -0.2400995 -0.1891489 -0.1220217 -0.0846172 0.2653379 0.3163315 0.3627148 0.4282567 0.4431087 0.4612469 0.4947318 0.5017883 0.5088850 0.5110675 0.5273152 0.5285095 0.5454974 0.5477881 0.7112556 0.7236248 0.7266606 0.7747991 0.8130186 0.8461209 0.8651668 0.8955147 1.0124111 1.1169886 1.2197232 1.2568903 1.2899928 1.3185501 1.3335543 1.3723460 1.3954990 1.4305112 1.4446317 1.4760908 1.5020721 1.5234160 1.5403592 1.5528928 1.6430286 1.6701966 1.7012031 1.7487105 1.7661904 1.7700877 1.8053445 1.8318059 1.8837600 1.8912179 1.9326502 1.9405088 1.9773762 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.15556 2400 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5141156 -6.5140951 -6.5140945 -6.5119948 -6.5119881 -6.5116670 -6.5116645 -6.5045700 -6.5045554 -6.5045367 -6.5045094 -5.7619124 -5.7619114 -3.3039729 -3.3039720 -3.2772176 -3.2772168 -3.2564997 -3.2564993 -1.5146891 -1.5145755 -1.5092777 -1.5089943 -1.5083265 -1.5082990 -1.5059160 -1.5056917 -1.5031989 -1.5029842 -1.5025989 -1.5023999 -1.5021799 -1.5020748 -1.5019369 -1.5018502 -1.4990246 -1.4987864 -1.4970078 -1.4967427 -0.2335303 -0.1830532 -0.1154497 -0.0785877 0.2706206 0.3208864 0.3636181 0.4282180 0.4388072 0.4607666 0.4907539 0.4996737 0.5099304 0.5126655 0.5239780 0.5279836 0.5437433 0.5482796 0.7028610 0.7113827 0.7273685 0.7510202 0.7885178 0.8242510 0.8609505 0.8978425 1.0145074 1.1167491 1.1941701 1.2452546 1.2732991 1.3097039 1.3543593 1.3623984 1.4020852 1.4196971 1.4478782 1.4713450 1.5141892 1.5219097 1.5622147 1.5782794 1.6180348 1.6494995 1.7013039 1.7352764 1.7678295 1.7764691 1.8313763 1.8371823 1.8900743 1.9188758 1.9477517 1.9578360 1.9861911 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 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4473.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.17778 2401 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141283 -6.5141249 -6.5141056 -6.5141012 -6.5119914 -6.5119873 -6.5116684 -6.5116664 -6.5045695 -6.5045530 -6.5045349 -6.5045105 -5.7619082 -5.7619073 -3.3040463 -3.3040454 -3.2772108 -3.2772102 -3.2564938 -3.2564934 -1.5143321 -1.5142031 -1.5094524 -1.5091891 -1.5078578 -1.5077577 -1.5060899 -1.5058495 -1.5032064 -1.5029898 -1.5026420 -1.5025047 -1.5022114 -1.5021326 -1.5019281 -1.5018746 -1.4990193 -1.4987608 -1.4969952 -1.4967313 -0.2259888 -0.1760790 -0.1079073 -0.0716986 0.2764288 0.3258139 0.3636868 0.4256514 0.4365482 0.4606483 0.4859331 0.4974490 0.5041333 0.5144124 0.5220514 0.5276142 0.5417325 0.5476772 0.6872822 0.7077757 0.7247789 0.7330989 0.7679853 0.8002286 0.8633298 0.9008760 1.0159208 1.1139409 1.1689572 1.2260606 1.2475240 1.3042615 1.3460063 1.3604805 1.3925262 1.4058824 1.4707548 1.4879135 1.5216056 1.5238337 1.5899223 1.5998805 1.6085288 1.6287513 1.6989608 1.7271579 1.7697065 1.7801059 1.8337141 1.8525515 1.8926033 1.9382259 1.9676039 1.9871610 1.9962819 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4436.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.20000 2402 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141397 -6.5141310 -6.5141140 -6.5141103 -6.5119882 -6.5119872 -6.5116673 -6.5116653 -6.5045685 -6.5045488 -6.5045339 -6.5045099 -5.7619038 -5.7619029 -3.3041254 -3.3041239 -3.2772033 -3.2772029 -3.2564874 -3.2564868 -1.5139128 -1.5138245 -1.5096539 -1.5094055 -1.5073064 -1.5072129 -1.5062192 -1.5059595 -1.5032812 -1.5030187 -1.5027581 -1.5025729 -1.5023241 -1.5020644 -1.5019348 -1.5017253 -1.4989836 -1.4987239 -1.4969758 -1.4967192 -0.2174952 -0.1682595 -0.0994177 -0.0639890 0.2825536 0.3309035 0.3624180 0.4197811 0.4368901 0.4604910 0.4797167 0.4933747 0.4957822 0.5129974 0.5208438 0.5285826 0.5399720 0.5457524 0.6758403 0.7001045 0.7144976 0.7240697 0.7553619 0.7813718 0.8672669 0.9040418 1.0160294 1.1074249 1.1462087 1.2044761 1.2193764 1.2971409 1.3344968 1.3447903 1.3689828 1.4025818 1.4930323 1.5199164 1.5251144 1.5340698 1.5731644 1.6029283 1.6256360 1.6445914 1.7059303 1.7297037 1.7719423 1.7802736 1.8277663 1.8465510 1.9190357 1.9444087 1.9718148 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.22222 2403 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141487 -6.5141375 -6.5141227 -6.5141216 -6.5119863 -6.5119844 -6.5116656 -6.5116637 -6.5045679 -6.5045463 -6.5045317 -6.5045086 -5.7618991 -5.7618982 -3.3042076 -3.3042062 -3.2771955 -3.2771951 -3.2564805 -3.2564800 -1.5134924 -1.5134329 -1.5098383 -1.5095926 -1.5068706 -1.5067386 -1.5062169 -1.5060176 -1.5033916 -1.5031200 -1.5028981 -1.5026533 -1.5024296 -1.5020675 -1.5017530 -1.5015446 -1.4989342 -1.4986706 -1.4969692 -1.4967217 -0.2080770 -0.1596381 -0.0900106 -0.0555107 0.2886430 0.3358411 0.3592831 0.4115030 0.4384729 0.4589835 0.4717153 0.4831562 0.4936361 0.5073485 0.5190608 0.5292830 0.5387857 0.5439546 0.6682516 0.6906157 0.7027020 0.7158180 0.7486074 0.7723268 0.8718136 0.9069048 1.0138959 1.0964246 1.1277271 1.1832354 1.1914678 1.2849907 1.3142822 1.3351757 1.3452087 1.4008682 1.4990642 1.5184407 1.5458476 1.5611633 1.5635556 1.5893597 1.6366038 1.6859784 1.7229305 1.7413645 1.7754415 1.7798724 1.8149979 1.8474977 1.9245572 1.9467217 1.9943918 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.33333 0.36364 0.24444 2404 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141561 -6.5141455 -6.5141377 -6.5141318 -6.5119864 -6.5119815 -6.5116654 -6.5116634 -6.5045693 -6.5045431 -6.5045303 -6.5045079 -5.7618943 -5.7618936 -3.3042921 -3.3042908 -3.2771876 -3.2771874 -3.2564736 -3.2564729 -1.5131234 -1.5130151 -1.5100503 -1.5097921 -1.5067911 -1.5065408 -1.5059034 -1.5058227 -1.5035710 -1.5032646 -1.5030570 -1.5027832 -1.5024377 -1.5020865 -1.5015318 -1.5013286 -1.4989030 -1.4986391 -1.4969680 -1.4967476 -0.1977693 -0.1502724 -0.0797256 -0.0463344 0.2940647 0.3401059 0.3538844 0.4010521 0.4401329 0.4525711 0.4657353 0.4743612 0.4921389 0.4996281 0.5147037 0.5267743 0.5388116 0.5448054 0.6635036 0.6821457 0.6928007 0.7072581 0.7445344 0.7725240 0.8764850 0.9089071 1.0085767 1.0817987 1.1147259 1.1596442 1.1679916 1.2714227 1.2851653 1.3188460 1.3383168 1.3999235 1.4909475 1.5052181 1.5464639 1.5594281 1.5794138 1.6072062 1.6636778 1.7124192 1.7373095 1.7559884 1.7748079 1.8022489 1.8063212 1.8518527 1.9169570 1.9451383 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 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11930.367 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.26667 2405 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141671 -6.5141603 -6.5141453 -6.5141423 -6.5119862 -6.5119826 -6.5116693 -6.5116645 -6.5045689 -6.5045440 -6.5045345 -6.5045068 -5.7618896 -5.7618888 -3.3043776 -3.3043761 -3.2771801 -3.2771795 -3.2564673 -3.2564661 -1.5127967 -1.5126835 -1.5102674 -1.5100305 -1.5068844 -1.5066543 -1.5053690 -1.5052946 -1.5037302 -1.5034365 -1.5032482 -1.5030394 -1.5024256 -1.5020969 -1.5012848 -1.5011560 -1.4988750 -1.4986428 -1.4969937 -1.4967928 -0.1866194 -0.1402395 -0.0686161 -0.0365542 0.2976226 0.3420222 0.3470644 0.3889548 0.4367385 0.4465404 0.4624738 0.4671695 0.4904260 0.4921660 0.5080734 0.5214645 0.5401580 0.5478909 0.6604738 0.6747765 0.6863398 0.7015070 0.7429526 0.7773582 0.8808001 0.9092852 0.9999442 1.0658799 1.1073636 1.1337201 1.1488083 1.2530563 1.2614506 1.2944842 1.3420837 1.3969886 1.4759173 1.4923797 1.5294125 1.5647937 1.5801657 1.6471194 1.6949660 1.7175851 1.7442960 1.7659268 1.7979745 1.8016241 1.8341216 1.8645901 1.9107159 1.9408063 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2970.007 Mflops Seclr4(Backtransform (CPU)) : 0.010 1156.166 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.28889 2406 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141775 -6.5141687 -6.5141539 -6.5141498 -6.5119871 -6.5119822 -6.5116688 -6.5116642 -6.5045685 -6.5045418 -6.5045338 -6.5045054 -5.7618848 -5.7618841 -3.3044603 -3.3044596 -3.2771723 -3.2771717 -3.2564603 -3.2564593 -1.5124543 -1.5123347 -1.5104572 -1.5102806 -1.5070540 -1.5067912 -1.5048261 -1.5047231 -1.5038650 -1.5035673 -1.5034165 -1.5032295 -1.5023793 -1.5020863 -1.5010199 -1.5009054 -1.4988413 -1.4986107 -1.4970013 -1.4968040 -0.1746882 -0.1296411 -0.0567530 -0.0262998 0.2971955 0.3343980 0.3454699 0.3770209 0.4252327 0.4467190 0.4586797 0.4625881 0.4828898 0.4911570 0.5015017 0.5150785 0.5422735 0.5516812 0.6582356 0.6691208 0.6824508 0.7009754 0.7428217 0.7844295 0.8841692 0.9070923 0.9892361 1.0510604 1.1021989 1.1119341 1.1302089 1.2246102 1.2464918 1.2755756 1.3439738 1.3921549 1.4560248 1.4844351 1.5113966 1.5720031 1.5846097 1.6604558 1.7167839 1.7370267 1.7490632 1.7700311 1.8037067 1.8312798 1.8561289 1.8971083 1.9111606 1.9352345 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1165.439 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.31111 2407 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141825 -6.5141781 -6.5141627 -6.5141583 -6.5119878 -6.5119835 -6.5116681 -6.5116641 -6.5045671 -6.5045423 -6.5045312 -6.5045019 -5.7618802 -5.7618796 -3.3045411 -3.3045401 -3.2771653 -3.2771643 -3.2564529 -3.2564528 -1.5121431 -1.5119877 -1.5106730 -1.5104677 -1.5071809 -1.5070136 -1.5044373 -1.5042647 -1.5039188 -1.5036438 -1.5035039 -1.5033421 -1.5023334 -1.5020557 -1.5007498 -1.5006380 -1.4987907 -1.4986167 -1.4969995 -1.4968192 -0.1620567 -0.1186168 -0.0442342 -0.0157481 0.2904361 0.3226339 0.3430732 0.3676750 0.4128731 0.4463853 0.4557528 0.4589661 0.4763178 0.4904128 0.4970689 0.5089041 0.5447275 0.5554412 0.6564829 0.6653538 0.6812856 0.7047059 0.7432483 0.7927894 0.8858767 0.9014875 0.9783249 1.0391769 1.0833943 1.1098669 1.1120631 1.1964638 1.2267923 1.2649907 1.3411315 1.3876750 1.4366990 1.4713799 1.5051568 1.5791555 1.5901381 1.6473355 1.7251446 1.7465915 1.7682742 1.7830641 1.8259554 1.8353148 1.8965873 1.9104918 1.9246946 1.9458085 1.9974703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6978.273 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3101.455 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.33333 2408 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141917 -6.5141888 -6.5141663 -6.5141655 -6.5119834 -6.5119799 -6.5116665 -6.5116629 -6.5045656 -6.5045388 -6.5045262 -6.5044981 -5.7618758 -5.7618753 -3.3046168 -3.3046162 -3.2771581 -3.2771566 -3.2564462 -3.2564455 -1.5119043 -1.5117209 -1.5107826 -1.5105957 -1.5073312 -1.5071739 -1.5043696 -1.5042011 -1.5038469 -1.5037555 -1.5032256 -1.5031624 -1.5022586 -1.5020024 -1.5004784 -1.5003680 -1.4987344 -1.4985409 -1.4969672 -1.4967953 -0.1488374 -0.1073554 -0.0311954 -0.0051397 0.2776224 0.3086369 0.3368918 0.3606307 0.4028684 0.4461008 0.4526917 0.4544908 0.4738157 0.4881926 0.4955253 0.5040774 0.5473097 0.5588332 0.6554361 0.6631451 0.6827107 0.7111904 0.7437338 0.8018413 0.8851330 0.8924484 0.9686245 1.0309002 1.0633605 1.0954879 1.1143240 1.1697602 1.2049271 1.2576399 1.3341584 1.3815839 1.4232671 1.4532776 1.5108851 1.5818781 1.5949762 1.6353033 1.7093750 1.7532529 1.7741179 1.8150913 1.8305041 1.8644950 1.9147593 1.9227553 1.9388630 1.9693336 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6889.442 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3061.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.35556 2409 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141985 -6.5141974 -6.5141743 -6.5141711 -6.5119829 -6.5119775 -6.5116653 -6.5116607 -6.5045632 -6.5045375 -6.5045248 -6.5044931 -5.7618718 -5.7618712 -3.3046879 -3.3046858 -3.2771513 -3.2771498 -3.2564401 -3.2564391 -1.5117519 -1.5115188 -1.5108887 -1.5106607 -1.5074681 -1.5073359 -1.5044562 -1.5042883 -1.5039639 -1.5038606 -1.5028021 -1.5027634 -1.5021909 -1.5019281 -1.5002105 -1.5000880 -1.4986843 -1.4984832 -1.4969345 -1.4967920 -0.1351800 -0.0961174 -0.0178279 0.0052016 0.2616573 0.2926460 0.3269249 0.3517605 0.3984926 0.4467663 0.4481164 0.4507769 0.4746737 0.4855539 0.4947445 0.5015845 0.5498757 0.5616623 0.6551948 0.6621133 0.6860835 0.7194964 0.7440471 0.8107960 0.8785654 0.8841735 0.9604419 1.0255182 1.0460205 1.0820589 1.1201451 1.1456018 1.1840651 1.2484948 1.3263006 1.3701556 1.4145783 1.4417511 1.5216883 1.5714446 1.6011170 1.6347742 1.6912866 1.7538766 1.7675763 1.8237535 1.8533802 1.8925489 1.9148146 1.9405829 1.9706341 1.9757375 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3280.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.37778 2410 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5142021 -6.5141805 -6.5141776 -6.5119835 -6.5119778 -6.5116651 -6.5116607 -6.5045644 -6.5045375 -6.5045257 -6.5044912 -5.7618682 -5.7618677 -3.3047505 -3.3047495 -3.2771454 -3.2771443 -3.2564350 -3.2564342 -1.5117036 -1.5114141 -1.5109082 -1.5106584 -1.5075890 -1.5074749 -1.5045778 -1.5044401 -1.5041323 -1.5040057 -1.5024671 -1.5023951 -1.5020175 -1.5018658 -1.4999553 -1.4998244 -1.4986550 -1.4984860 -1.4969753 -1.4968026 -0.1212920 -0.0852610 -0.0044059 0.0148561 0.2452227 0.2758406 0.3141124 0.3391320 0.3999156 0.4421286 0.4474444 0.4509705 0.4758699 0.4835740 0.4937974 0.5012336 0.5523364 0.5638114 0.6555996 0.6619122 0.6909068 0.7289651 0.7442225 0.8178974 0.8667160 0.8790874 0.9532567 1.0213521 1.0317565 1.0728351 1.1179190 1.1333096 1.1658950 1.2357793 1.3179573 1.3578456 1.4018911 1.4444709 1.5349460 1.5525252 1.6065224 1.6425190 1.6751025 1.7430958 1.7648647 1.8155626 1.8823966 1.8915946 1.9340908 1.9637456 1.9884022 1.9978552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3308.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.40000 2411 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142170 -6.5142095 -6.5141882 -6.5141842 -6.5119829 -6.5119768 -6.5116661 -6.5116632 -6.5045656 -6.5045388 -6.5045248 -6.5044900 -5.7618652 -5.7618647 -3.3048060 -3.3048044 -3.2771404 -3.2771397 -3.2564307 -3.2564298 -1.5117115 -1.5114507 -1.5108316 -1.5106078 -1.5077286 -1.5076071 -1.5046811 -1.5045991 -1.5042568 -1.5041778 -1.5023472 -1.5021495 -1.5017697 -1.5016977 -1.4997384 -1.4996031 -1.4986442 -1.4984691 -1.4969934 -1.4968170 -0.1074633 -0.0752756 0.0086670 0.0233326 0.2301076 0.2594878 0.3001235 0.3243047 0.4043640 0.4372884 0.4468700 0.4543176 0.4756150 0.4825106 0.4937676 0.5016105 0.5546040 0.5652428 0.6563882 0.6621914 0.6968677 0.7385293 0.7450205 0.8188059 0.8592109 0.8732899 0.9467070 1.0151647 1.0224746 1.0663300 1.1027472 1.1388935 1.1520246 1.2202172 1.3069422 1.3481444 1.3912106 1.4545471 1.5305126 1.5509047 1.6064030 1.6533055 1.6653663 1.7263554 1.7619393 1.8056100 1.8852904 1.9049981 1.9472898 1.9841321 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 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6860.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3266.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.42222 2412 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142174 -6.5141906 -6.5141894 -6.5119813 -6.5119756 -6.5116670 -6.5116600 -6.5045634 -6.5045385 -6.5045219 -6.5044858 -5.7618625 -5.7618622 -3.3048504 -3.3048497 -3.2771357 -3.2771350 -3.2564260 -3.2564255 -1.5117205 -1.5115111 -1.5107099 -1.5105437 -1.5077867 -1.5077260 -1.5047560 -1.5047074 -1.5043481 -1.5042629 -1.5022648 -1.5020351 -1.5014893 -1.5014563 -1.4995534 -1.4994028 -1.4985736 -1.4984344 -1.4969586 -1.4968135 -0.0940957 -0.0668071 0.0207788 0.0301826 0.2174934 0.2446979 0.2868377 0.3090431 0.4095353 0.4332540 0.4475606 0.4582227 0.4741120 0.4817348 0.4949093 0.5019157 0.5565887 0.5660141 0.6573119 0.6626912 0.7036312 0.7430086 0.7515048 0.8101648 0.8593955 0.8676974 0.9411346 1.0067925 1.0177970 1.0575814 1.0949129 1.1394064 1.1495103 1.2035020 1.2939666 1.3381774 1.3891770 1.4662928 1.5107273 1.5668455 1.5976135 1.6639195 1.6662216 1.7081853 1.7560624 1.7939615 1.8848168 1.9192051 1.9574604 1.9930385 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3294.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.44444 2413 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142284 -6.5142260 -6.5141949 -6.5141942 -6.5119829 -6.5119754 -6.5116697 -6.5116601 -6.5045638 -6.5045403 -6.5045230 -6.5044850 -5.7618606 -5.7618603 -3.3048853 -3.3048848 -3.2771326 -3.2771318 -3.2564233 -3.2564228 -1.5117631 -1.5115955 -1.5106413 -1.5104809 -1.5078877 -1.5078368 -1.5048524 -1.5048037 -1.5044289 -1.5043848 -1.5022375 -1.5019933 -1.5012777 -1.5012507 -1.4994106 -1.4992917 -1.4985535 -1.4984313 -1.4969623 -1.4968588 -0.0817440 -0.0606482 0.0308045 0.0354387 0.2080498 0.2324730 0.2760515 0.2947235 0.4141844 0.4299000 0.4495595 0.4618929 0.4721435 0.4808631 0.4965418 0.5018658 0.5581837 0.5662787 0.6581630 0.6632061 0.7105848 0.7447796 0.7612251 0.7966133 0.8566065 0.8689343 0.9370729 1.0007815 1.0134250 1.0451321 1.0966315 1.1344528 1.1559529 1.1873983 1.2818409 1.3269685 1.3956936 1.4712332 1.4999328 1.5766952 1.5898431 1.6715506 1.6729257 1.6930352 1.7479863 1.7809913 1.8882239 1.9278419 1.9686240 1.9861484 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.46667 2414 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142331 -6.5142295 -6.5141982 -6.5141971 -6.5119826 -6.5119750 -6.5116708 -6.5116600 -6.5045638 -6.5045404 -6.5045223 -6.5044840 -5.7618592 -5.7618590 -3.3049090 -3.3049085 -3.2771305 -3.2771297 -3.2564214 -3.2564208 -1.5117968 -1.5116470 -1.5105851 -1.5104327 -1.5079720 -1.5078856 -1.5048921 -1.5048666 -1.5044937 -1.5044409 -1.5022156 -1.5019667 -1.5011195 -1.5011089 -1.4993117 -1.4992103 -1.4985374 -1.4984311 -1.4969559 -1.4968636 -0.0711413 -0.0576213 0.0361271 0.0408042 0.2019303 0.2237184 0.2693117 0.2826801 0.4178651 0.4270853 0.4522463 0.4647367 0.4702038 0.4800267 0.4981075 0.5014435 0.5593002 0.5662635 0.6588024 0.6636089 0.7165346 0.7482167 0.7695189 0.7827394 0.8504071 0.8739676 0.9346979 0.9980043 1.0095605 1.0329527 1.1034503 1.1310303 1.1613032 1.1740338 1.2727661 1.3172821 1.4074052 1.4587549 1.5088019 1.5619818 1.6052396 1.6619013 1.6816552 1.6934298 1.7400513 1.7683902 1.8940532 1.9299441 1.9806585 1.9834384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6948.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3088.257 Mflops Seclr4(Backtransform (CPU)) : 0.010 1111.970 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.33333 0.36364 0.48889 2415 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142315 -6.5142307 -6.5142021 -6.5141977 -6.5119835 -6.5119775 -6.5116693 -6.5116564 -6.5045634 -6.5045419 -6.5045203 -6.5044841 -5.7618585 -5.7618584 -3.3049208 -3.3049206 -3.2771292 -3.2771283 -3.2564203 -3.2564200 -1.5118633 -1.5116930 -1.5105344 -1.5104036 -1.5079583 -1.5078689 -1.5049484 -1.5049076 -1.5044812 -1.5044605 -1.5022465 -1.5019813 -1.5010364 -1.5010324 -1.4992444 -1.4991351 -1.4985419 -1.4984098 -1.4969603 -1.4968706 -0.0632139 -0.0582716 0.0376852 0.0447344 0.1989544 0.2191457 0.2672226 0.2746911 0.4204578 0.4248797 0.4543466 0.4661193 0.4689967 0.4794784 0.4993180 0.5007923 0.5598693 0.5661893 0.6591437 0.6638287 0.7199255 0.7537714 0.7699577 0.7758845 0.8461939 0.8771177 0.9337277 0.9972275 1.0080266 1.0247128 1.1108258 1.1274937 1.1642048 1.1662310 1.2680014 1.3116822 1.4213163 1.4423649 1.5240198 1.5447961 1.6239907 1.6432876 1.6908610 1.6958480 1.7356837 1.7593528 1.8992855 1.9278212 1.9830956 1.9943204 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 115 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.6 (INIT = 0.2 + K-POINTS = 0.5) Maximum WALL clock time: 63.2699980735779 Maximum CPU time: 60.9300000000000