FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01410 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01410 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01058 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01058 0.00000 0.00000 0.00000 -0.01058 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01058 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441733E+00 0.116128E+00 0.130481E+00 0.327911E+00 0.274015E-01 3 3 3 1 0.523003E+00 0.645273E-01 -0.988728E-01 -0.318136E+00 0.175629E-01 2 2 2 2 0.145960E+00 -0.123295E+00 -0.671928E+00 -0.528780E+00 0.109297E+01 0 0 0 3 0.703422E+00 0.682210E+00 -0.603864E-01 -0.286025E+00 0.516342E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193772E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965386E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109049E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196631E-01 -0.296846E-01 0.111057E-01 -0.124058E-01 0 2 0 1 -0.374651E-01 0.522360E-01 0.498497E-01 -0.420767E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95329 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04445 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33139 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07120 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21183 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313916E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343266E-01 -0.285418E+00 0.777793E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931914E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251550E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426537E+00 -0.300568E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331931E-01 -0.641787E-01 0.215758E-01 -0.168578E-01 0 2 0 2 -0.902662E-01 0.173732E+00 0.391865E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07270 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06281 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51781 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13588 0.00000 0.93891 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 195 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 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)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.31818 0.06667 717 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141114 -6.5141029 -6.5140550 -6.5140529 -6.5119874 -6.5119817 -6.5116743 -6.5116734 -6.5045748 -6.5045704 -6.5045516 -6.5044871 -5.7619146 -5.7619115 -3.3037521 -3.3037452 -3.2772266 -3.2772252 -3.2565079 -3.2565038 -1.5160319 -1.5156968 -1.5098194 -1.5097942 -1.5088910 -1.5081858 -1.5054720 -1.5049411 -1.5033818 -1.5031880 -1.5025651 -1.5023236 -1.5019663 -1.5017346 -1.5015464 -1.5012517 -1.4993054 -1.4986030 -1.4972915 -1.4965734 -0.2918947 -0.2085619 -0.0672588 -0.0469080 0.1986513 0.2553855 0.3129727 0.4011745 0.4307353 0.4887607 0.4986405 0.5010579 0.5082920 0.5144275 0.5338496 0.5398123 0.5505907 0.5595342 0.7190956 0.7417088 0.7588015 0.8106273 0.8474658 0.8938161 0.9883105 0.9990022 1.1308867 1.1732646 1.1959454 1.2277174 1.2821476 1.2994974 1.3278655 1.3726228 1.3792703 1.4156525 1.4369369 1.4589370 1.5277967 1.5366527 1.5644479 1.5742541 1.5848462 1.6281875 1.6487208 1.6742140 1.7022481 1.7148646 1.7777253 1.7917666 1.8063870 1.8323458 1.8877434 1.9195444 1.9480931 1.9803151 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 97 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 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.08889 718 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141196 -6.5141066 -6.5140644 -6.5140628 -6.5119898 -6.5119849 -6.5116757 -6.5116740 -6.5045765 -6.5045703 -6.5045519 -6.5044888 -5.7619123 -5.7619093 -3.3037919 -3.3037852 -3.2772229 -3.2772217 -3.2565047 -3.2565007 -1.5158378 -1.5154699 -1.5095648 -1.5095381 -1.5090677 -1.5083338 -1.5055860 -1.5051184 -1.5033405 -1.5031330 -1.5026043 -1.5023670 -1.5020375 -1.5018942 -1.5016583 -1.5013402 -1.4993146 -1.4986232 -1.4972741 -1.4966090 -0.2882086 -0.2050469 -0.0642409 -0.0440216 0.2021573 0.2588059 0.3161602 0.4015427 0.4313396 0.4846014 0.4962201 0.5014703 0.5065596 0.5160832 0.5346582 0.5366738 0.5504392 0.5613825 0.7129981 0.7337143 0.7523244 0.7987525 0.8380563 0.8968015 0.9581063 0.9701715 1.1287172 1.1735162 1.2226812 1.2373096 1.2757187 1.2894584 1.3140075 1.3639992 1.3774042 1.4299764 1.4320928 1.4721906 1.5181408 1.5418021 1.5588044 1.5811854 1.5911609 1.6440999 1.6591683 1.6864347 1.7044200 1.7225731 1.7659602 1.7817943 1.8130287 1.8603067 1.9010941 1.9213073 1.9538778 1.9839996 1.9982620 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.020 614.670 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.11111 719 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141214 -6.5141154 -6.5140732 -6.5140715 -6.5119907 -6.5119865 -6.5116739 -6.5116712 -6.5045779 -6.5045683 -6.5045485 -6.5044891 -5.7619094 -5.7619066 -3.3038413 -3.3038354 -3.2772184 -3.2772169 -3.2565000 -3.2564969 -1.5155543 -1.5152182 -1.5092634 -1.5092038 -1.5091691 -1.5085108 -1.5057214 -1.5052489 -1.5032638 -1.5030562 -1.5025933 -1.5023934 -1.5021775 -1.5019498 -1.5016967 -1.5014439 -1.4993328 -1.4985934 -1.4972779 -1.4965666 -0.2834767 -0.2005411 -0.0603836 -0.0403411 0.2066315 0.2631652 0.3202209 0.4017704 0.4320861 0.4802009 0.4928461 0.5009552 0.5050131 0.5176844 0.5313841 0.5351225 0.5503836 0.5638179 0.6982442 0.7292885 0.7482866 0.7817381 0.8362030 0.9000190 0.9259067 0.9392946 1.1226720 1.1725245 1.2174091 1.2513537 1.2665048 1.2912310 1.3070852 1.3612615 1.3800144 1.4251331 1.4470825 1.4713746 1.5144574 1.5385496 1.5654339 1.5855912 1.5968648 1.6601129 1.6768462 1.6939148 1.7023948 1.7437006 1.7601300 1.7835393 1.8172153 1.8697086 1.9088978 1.9411091 1.9635260 1.9813957 1.9978630 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 97 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)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.13333 720 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141280 -6.5141216 -6.5140818 -6.5140778 -6.5119886 -6.5119876 -6.5116739 -6.5116711 -6.5045773 -6.5045665 -6.5045455 -6.5044913 -5.7619060 -5.7619034 -3.3038987 -3.3038951 -3.2772130 -3.2772114 -3.2564944 -3.2564922 -1.5152481 -1.5148805 -1.5094017 -1.5087789 -1.5087533 -1.5086516 -1.5058545 -1.5053783 -1.5032036 -1.5030075 -1.5025767 -1.5024078 -1.5023110 -1.5019804 -1.5018257 -1.5015376 -1.4993451 -1.4985718 -1.4972283 -1.4965722 -0.2777049 -0.1950556 -0.0557071 -0.0358930 0.2120461 0.2684310 0.3251241 0.4016685 0.4328886 0.4755678 0.4882980 0.4974292 0.5052457 0.5189604 0.5247512 0.5342653 0.5504230 0.5666647 0.6810832 0.7268780 0.7382151 0.7714380 0.8373279 0.8919669 0.9024145 0.9103073 1.1109720 1.1697524 1.1968643 1.2414514 1.2562366 1.3037160 1.3181541 1.3666321 1.3835243 1.4233556 1.4459200 1.4660542 1.5099088 1.5453013 1.5777318 1.5961911 1.6021651 1.6614379 1.6870774 1.6998760 1.7203617 1.7485622 1.7833290 1.7889331 1.8247524 1.8644782 1.9171801 1.9545895 1.9705821 1.9966710 1.9997480 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.15556 721 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141298 -6.5140909 -6.5140874 -6.5119896 -6.5119880 -6.5116745 -6.5116709 -6.5045774 -6.5045666 -6.5045443 -6.5044937 -5.7619022 -5.7618998 -3.3039649 -3.3039632 -3.2772069 -3.2772052 -3.2564890 -3.2564874 -1.5148187 -1.5145433 -1.5095947 -1.5088744 -1.5082848 -1.5082195 -1.5060117 -1.5055410 -1.5032082 -1.5029254 -1.5025928 -1.5025245 -1.5023805 -1.5020295 -1.5019410 -1.5016079 -1.4993478 -1.4985613 -1.4972077 -1.4965749 -0.2709016 -0.1886066 -0.0502383 -0.0307135 0.2183637 0.2745563 0.3308269 0.4009757 0.4335072 0.4706347 0.4810396 0.4921399 0.5057347 0.5177275 0.5200396 0.5320517 0.5505232 0.5696522 0.6662187 0.7141358 0.7322157 0.7701889 0.8377961 0.8601645 0.8773947 0.9093927 1.0930669 1.1591254 1.1826356 1.2213388 1.2425359 1.2990854 1.3567529 1.3658218 1.3836042 1.4146630 1.4434547 1.4730950 1.5014027 1.5558754 1.5866106 1.6016447 1.6197021 1.6611065 1.6913848 1.7064579 1.7389620 1.7636308 1.7953206 1.8068272 1.8355757 1.8693300 1.9115518 1.9582435 1.9822258 1.9939621 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2083.626 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.17778 722 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141388 -6.5141349 -6.5140999 -6.5140979 -6.5119898 -6.5119885 -6.5116737 -6.5116691 -6.5045770 -6.5045636 -6.5045415 -6.5044950 -5.7618981 -5.7618957 -3.3040383 -3.3040365 -3.2772000 -3.2771981 -3.2564831 -3.2564811 -1.5144216 -1.5141818 -1.5097888 -1.5090746 -1.5077528 -1.5076683 -1.5061325 -1.5056976 -1.5032859 -1.5028920 -1.5027402 -1.5025099 -1.5023255 -1.5021598 -1.5019326 -1.5016357 -1.4993145 -1.4985471 -1.4971793 -1.4965975 -0.2630776 -0.1812141 -0.0440138 -0.0248506 0.2255353 0.2814763 0.3372748 0.3993124 0.4333502 0.4649280 0.4692715 0.4869536 0.5048511 0.5134412 0.5202350 0.5283280 0.5506294 0.5724475 0.6550505 0.6953152 0.7323996 0.7725141 0.8260124 0.8319056 0.8593787 0.9128998 1.0706235 1.1378883 1.1793677 1.1966785 1.2330021 1.2921623 1.3571385 1.3752613 1.3872006 1.4109887 1.4435499 1.4772351 1.5129410 1.5629989 1.5807511 1.6047036 1.6420303 1.6739662 1.6960476 1.7115312 1.7483515 1.7917221 1.8052862 1.8177794 1.8422630 1.8871598 1.9166618 1.9503393 1.9825324 1.9923611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.20000 723 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141479 -6.5141431 -6.5141129 -6.5141115 -6.5119909 -6.5119883 -6.5116731 -6.5116685 -6.5045780 -6.5045621 -6.5045383 -6.5044957 -5.7618937 -5.7618912 -3.3041178 -3.3041144 -3.2771923 -3.2771909 -3.2564766 -3.2564745 -1.5140062 -1.5138062 -1.5099847 -1.5093455 -1.5071768 -1.5071159 -1.5062789 -1.5058784 -1.5034129 -1.5030422 -1.5029131 -1.5024572 -1.5023278 -1.5022179 -1.5018464 -1.5016388 -1.4992808 -1.4985343 -1.4971441 -1.4965872 -0.2542470 -0.1729064 -0.0370830 -0.0183700 0.2334919 0.2890925 0.3443874 0.3959809 0.4309829 0.4510604 0.4618346 0.4824466 0.5020195 0.5120661 0.5194825 0.5235730 0.5506492 0.5746805 0.6475340 0.6787285 0.7332996 0.7760860 0.7983083 0.8068259 0.8582042 0.9157219 1.0461986 1.1144757 1.1706102 1.1792452 1.2254140 1.2817561 1.3457497 1.3578862 1.3888903 1.4348426 1.4401292 1.4796074 1.5390090 1.5575988 1.5861032 1.6091789 1.6458399 1.6935901 1.7098584 1.7142083 1.7730061 1.7964369 1.8089647 1.8343863 1.8535561 1.9096399 1.9149287 1.9592846 1.9783094 1.9958999 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3993.616 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.22222 724 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141586 -6.5141498 -6.5141254 -6.5141201 -6.5119926 -6.5119901 -6.5116713 -6.5116670 -6.5045772 -6.5045607 -6.5045359 -6.5044966 -5.7618890 -5.7618866 -3.3042005 -3.3041968 -3.2771846 -3.2771834 -3.2564699 -3.2564680 -1.5135983 -1.5134336 -1.5101939 -1.5095911 -1.5066267 -1.5065079 -1.5063665 -1.5060239 -1.5035688 -1.5032135 -1.5031093 -1.5025594 -1.5023119 -1.5021312 -1.5017030 -1.5015717 -1.4992395 -1.4985308 -1.4971410 -1.4965876 -0.2444283 -0.1637209 -0.0295128 -0.0113572 0.2421345 0.2972448 0.3520386 0.3895230 0.4229448 0.4355239 0.4585484 0.4783172 0.4986252 0.5113846 0.5154872 0.5204199 0.5505100 0.5759836 0.6430011 0.6659707 0.7336913 0.7714221 0.7782567 0.7842154 0.8615656 0.9167862 1.0220570 1.0921172 1.1458679 1.1778683 1.2169915 1.2703537 1.3210209 1.3535758 1.3847381 1.4269470 1.4549180 1.4889755 1.5528662 1.5570576 1.6061792 1.6247729 1.6324588 1.7047267 1.7145420 1.7445708 1.7769288 1.8015038 1.8234168 1.8438074 1.8700311 1.9041618 1.9306089 1.9707758 1.9883734 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)) : 0.210 2282.066 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.24444 725 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141676 -6.5141553 -6.5141367 -6.5141340 -6.5119924 -6.5119894 -6.5116700 -6.5116664 -6.5045768 -6.5045584 -6.5045325 -6.5044971 -5.7618842 -5.7618819 -3.3042847 -3.3042814 -3.2771767 -3.2771755 -3.2564628 -3.2564611 -1.5131792 -1.5130539 -1.5103856 -1.5098305 -1.5066888 -1.5062906 -1.5058860 -1.5058208 -1.5037382 -1.5034161 -1.5032900 -1.5027320 -1.5022426 -1.5020289 -1.5015268 -1.5014390 -1.4991945 -1.4985166 -1.4971014 -1.4965920 -0.2336453 -0.1537082 -0.0213945 -0.0039265 0.2513068 0.3056265 0.3598701 0.3777863 0.4081803 0.4253466 0.4572959 0.4743709 0.4952850 0.5090434 0.5102550 0.5184510 0.5501617 0.5760502 0.6406733 0.6571356 0.7301272 0.7526753 0.7570254 0.7865942 0.8654492 0.9148185 1.0001105 1.0722001 1.1229798 1.1733087 1.2066710 1.2610670 1.2948316 1.3503597 1.3787795 1.4247724 1.4530489 1.4900430 1.5556832 1.5781880 1.6126143 1.6225017 1.6657064 1.7087301 1.7171915 1.7557780 1.7821181 1.8081203 1.8357451 1.8685096 1.8778679 1.8932505 1.9479018 1.9784813 1.9924924 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.26667 726 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141799 -6.5141609 -6.5141496 -6.5141460 -6.5119923 -6.5119917 -6.5116699 -6.5116657 -6.5045761 -6.5045577 -6.5045293 -6.5044984 -5.7618793 -5.7618772 -3.3043694 -3.3043665 -3.2771686 -3.2771682 -3.2564550 -3.2564545 -1.5127803 -1.5127144 -1.5106083 -1.5100610 -1.5068786 -1.5064515 -1.5052890 -1.5052216 -1.5039203 -1.5036036 -1.5034901 -1.5029101 -1.5022324 -1.5019857 -1.5013305 -1.5012399 -1.4991540 -1.4985329 -1.4970708 -1.4965902 -0.2219293 -0.1429382 -0.0128553 0.0037736 0.2607196 0.3134719 0.3586197 0.3696652 0.3926404 0.4176650 0.4572374 0.4703466 0.4920087 0.5032660 0.5073675 0.5159097 0.5495681 0.5747188 0.6398873 0.6515931 0.7166553 0.7374069 0.7472424 0.7910778 0.8686658 0.9086439 0.9820486 1.0554357 1.1029495 1.1636813 1.1953245 1.2522937 1.2729230 1.3416000 1.3780956 1.4236022 1.4447385 1.4889230 1.5489107 1.5879166 1.6181554 1.6430090 1.7020155 1.7118571 1.7266655 1.7387393 1.7912682 1.8162883 1.8425640 1.8771972 1.8902356 1.9133600 1.9459690 1.9781584 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.28889 727 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141836 -6.5141656 -6.5141548 -6.5141531 -6.5119936 -6.5119889 -6.5116649 -6.5116640 -6.5045713 -6.5045548 -6.5045252 -6.5044980 -5.7618744 -5.7618725 -3.3044524 -3.3044487 -3.2771607 -3.2771602 -3.2564477 -3.2564471 -1.5124249 -1.5123238 -1.5107837 -1.5102667 -1.5070191 -1.5065742 -1.5046581 -1.5045645 -1.5040742 -1.5037753 -1.5036225 -1.5030787 -1.5021772 -1.5018969 -1.5010811 -1.5009438 -1.4991028 -1.4985197 -1.4970164 -1.4965752 -0.2093207 -0.1315078 -0.0040740 0.0115554 0.2696837 0.3178423 0.3419014 0.3721184 0.3819371 0.4117806 0.4574592 0.4657641 0.4886498 0.4981805 0.5032360 0.5125875 0.5487442 0.5720618 0.6401506 0.6484586 0.7008520 0.7221573 0.7480804 0.7946149 0.8705600 0.8982558 0.9688352 1.0418192 1.0863062 1.1508317 1.1822302 1.2354588 1.2640478 1.3297903 1.3803603 1.4166274 1.4440052 1.4863816 1.5358020 1.5878046 1.6233799 1.6797282 1.6963756 1.7214308 1.7346593 1.7588176 1.7923873 1.8023725 1.8591382 1.8789840 1.9081683 1.9300537 1.9565232 1.9802882 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) : 0.1 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4417.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.31818 0.31111 728 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141899 -6.5141747 -6.5141663 -6.5141627 -6.5119929 -6.5119875 -6.5116644 -6.5116637 -6.5045694 -6.5045525 -6.5045234 -6.5044972 -5.7618698 -5.7618681 -3.3045332 -3.3045294 -3.2771531 -3.2771530 -3.2564408 -3.2564401 -1.5121315 -1.5120136 -1.5109212 -1.5104722 -1.5071870 -1.5067570 -1.5042776 -1.5041256 -1.5040312 -1.5038837 -1.5037278 -1.5032411 -1.5021344 -1.5018530 -1.5008658 -1.5006840 -1.4990468 -1.4984986 -1.4969808 -1.4965864 -0.1958738 -0.1195562 0.0046865 0.0191909 0.2758767 0.3111912 0.3333865 0.3614170 0.3878687 0.4072770 0.4574150 0.4599365 0.4848394 0.4939461 0.4983710 0.5087380 0.5477057 0.5683803 0.6410524 0.6469079 0.6879378 0.7110560 0.7504578 0.7958461 0.8708434 0.8857422 0.9601395 1.0307628 1.0727546 1.1389060 1.1660672 1.2133777 1.2647884 1.3164927 1.3796373 1.4128228 1.4490169 1.4779783 1.5249101 1.5874696 1.6286577 1.6789609 1.7064162 1.7167302 1.7555209 1.7758049 1.7884068 1.8152129 1.8558640 1.8919164 1.9218420 1.9317855 1.9702787 1.9937840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.33333 729 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141940 -6.5141820 -6.5141716 -6.5141707 -6.5119911 -6.5119871 -6.5116645 -6.5116582 -6.5045698 -6.5045511 -6.5045170 -6.5044974 -5.7618653 -5.7618639 -3.3046088 -3.3046062 -3.2771460 -3.2771456 -3.2564347 -3.2564340 -1.5118226 -1.5117553 -1.5109898 -1.5106439 -1.5073232 -1.5069473 -1.5044267 -1.5041401 -1.5040192 -1.5036463 -1.5033546 -1.5031814 -1.5021386 -1.5018273 -1.5005543 -1.5003977 -1.4989973 -1.4984960 -1.4969443 -1.4965839 -0.1816595 -0.1072852 0.0130354 0.0264433 0.2723062 0.3040421 0.3242769 0.3592564 0.3946131 0.4045112 0.4524114 0.4568404 0.4800215 0.4902696 0.4940850 0.5050096 0.5464677 0.5641065 0.6423001 0.6463761 0.6787671 0.7035022 0.7533045 0.7934314 0.8665824 0.8774576 0.9547795 1.0216640 1.0613339 1.1302972 1.1483811 1.1908155 1.2694678 1.3003417 1.3769825 1.4155854 1.4522682 1.4676509 1.5183005 1.5875660 1.6345216 1.6605502 1.7095537 1.7133089 1.7607057 1.7849395 1.8004149 1.8438692 1.8589551 1.8934446 1.9271212 1.9397614 1.9797776 1.9963150 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.35556 730 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5141904 -6.5141792 -6.5141788 -6.5119903 -6.5119868 -6.5116638 -6.5116574 -6.5045705 -6.5045503 -6.5045143 -6.5044963 -5.7618612 -5.7618600 -3.3046788 -3.3046772 -3.2771394 -3.2771390 -3.2564292 -3.2564281 -1.5117016 -1.5115460 -1.5110146 -1.5107664 -1.5074489 -1.5070987 -1.5045743 -1.5043433 -1.5041385 -1.5037501 -1.5028265 -1.5027664 -1.5020865 -1.5018222 -1.5002961 -1.5001398 -1.4989424 -1.4985167 -1.4969017 -1.4965879 -0.1667755 -0.0950016 0.0203975 0.0331179 0.2588040 0.2962738 0.3199160 0.3632281 0.3972328 0.4059411 0.4438267 0.4555044 0.4743885 0.4867877 0.4911672 0.5021169 0.5450591 0.5596325 0.6436126 0.6465455 0.6730291 0.6985834 0.7560010 0.7871595 0.8552559 0.8788535 0.9513867 1.0137585 1.0521112 1.1193981 1.1369770 1.1693159 1.2762735 1.2809927 1.3770993 1.4145025 1.4483439 1.4696627 1.5124582 1.5892131 1.6398626 1.6414078 1.7005257 1.7138841 1.7448438 1.7948131 1.8266204 1.8557158 1.8751172 1.8906837 1.9344106 1.9516819 1.9767819 1.9979017 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.37778 731 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142041 -6.5142013 -6.5141885 -6.5141852 -6.5119894 -6.5119864 -6.5116630 -6.5116582 -6.5045688 -6.5045509 -6.5045127 -6.5044958 -5.7618575 -5.7618566 -3.3047414 -3.3047410 -3.2771334 -3.2771331 -3.2564239 -3.2564231 -1.5116858 -1.5114166 -1.5110209 -1.5107715 -1.5075651 -1.5072555 -1.5047097 -1.5045090 -1.5042519 -1.5039656 -1.5023783 -1.5023610 -1.5020230 -1.5018065 -1.5000740 -1.4999103 -1.4988847 -1.4985244 -1.4968145 -1.4966016 -0.1513540 -0.0831794 0.0260758 0.0390883 0.2442326 0.2802552 0.3259207 0.3661879 0.3983963 0.4077692 0.4369046 0.4531550 0.4693197 0.4833422 0.4893804 0.5003400 0.5434962 0.5552102 0.6447473 0.6473040 0.6699560 0.6954024 0.7574964 0.7787789 0.8442201 0.8837427 0.9490487 1.0059513 1.0466454 1.1012911 1.1329839 1.1539467 1.2597726 1.2840573 1.3799685 1.4013782 1.4535098 1.4751490 1.5067665 1.5926441 1.6208573 1.6466420 1.6836255 1.7198498 1.7299388 1.8036989 1.8292390 1.8635064 1.8859214 1.9022873 1.9374874 1.9530378 1.9943843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.40000 732 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142107 -6.5142057 -6.5141984 -6.5141947 -6.5119897 -6.5119862 -6.5116607 -6.5116576 -6.5045690 -6.5045504 -6.5045088 -6.5044933 -5.7618543 -5.7618536 -3.3047963 -3.3047953 -3.2771282 -3.2771278 -3.2564187 -3.2564183 -1.5117516 -1.5114627 -1.5109636 -1.5106946 -1.5076468 -1.5073797 -1.5048188 -1.5046645 -1.5043691 -1.5040573 -1.5021658 -1.5020317 -1.5018801 -1.5017349 -1.4998138 -1.4996977 -1.4988339 -1.4984988 -1.4967775 -1.4966017 -0.1355792 -0.0725616 0.0296533 0.0441044 0.2320663 0.2636815 0.3332062 0.3661003 0.3999201 0.4062349 0.4347406 0.4503107 0.4658611 0.4799012 0.4884852 0.4994649 0.5418183 0.5509650 0.6456711 0.6484470 0.6686613 0.6932671 0.7559047 0.7712628 0.8361825 0.8892161 0.9478276 0.9984880 1.0445756 1.0831172 1.1197690 1.1551616 1.2382923 1.2915007 1.3787911 1.3897811 1.4646116 1.4765855 1.5049355 1.5936525 1.6061749 1.6504415 1.6658202 1.7162023 1.7284890 1.8102744 1.8241868 1.8564257 1.9000468 1.9080455 1.9350211 1.9682685 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)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.42222 733 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142087 -6.5142083 -6.5141998 -6.5119905 -6.5119859 -6.5116582 -6.5116580 -6.5045705 -6.5045512 -6.5045064 -6.5044919 -5.7618517 -5.7618511 -3.3048416 -3.3048403 -3.2771241 -3.2771237 -3.2564150 -3.2564145 -1.5118121 -1.5115552 -1.5108508 -1.5106228 -1.5077014 -1.5074214 -1.5049177 -1.5047863 -1.5044280 -1.5042058 -1.5021423 -1.5019563 -1.5016011 -1.5015287 -1.4996123 -1.4995286 -1.4987801 -1.4985409 -1.4967401 -1.4965899 -0.1197144 -0.0642761 0.0315477 0.0475969 0.2232104 0.2491802 0.3382648 0.3644492 0.3945281 0.4104810 0.4340565 0.4493070 0.4636343 0.4765721 0.4884316 0.4991602 0.5400951 0.5469851 0.6464773 0.6496525 0.6683878 0.6917359 0.7509244 0.7657111 0.8327510 0.8923172 0.9490833 0.9933809 1.0406316 1.0689003 1.1056554 1.1635393 1.2183405 1.2963476 1.3661732 1.3918795 1.4711471 1.4793010 1.5084479 1.5813298 1.6066231 1.6445901 1.6557159 1.7072981 1.7369741 1.8084230 1.8201867 1.8552784 1.8896307 1.9229362 1.9356625 1.9758997 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)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.44444 734 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142193 -6.5142106 -6.5142099 -6.5142043 -6.5119919 -6.5119878 -6.5116579 -6.5116572 -6.5045695 -6.5045499 -6.5045064 -6.5044919 -5.7618496 -5.7618492 -3.3048754 -3.3048752 -3.2771211 -3.2771207 -3.2564120 -3.2564116 -1.5118858 -1.5116447 -1.5107558 -1.5105547 -1.5077282 -1.5074960 -1.5049854 -1.5048367 -1.5044796 -1.5042965 -1.5021072 -1.5019118 -1.5013696 -1.5013168 -1.4994642 -1.4994067 -1.4987366 -1.4985424 -1.4967045 -1.4966105 -0.1041423 -0.0597934 0.0330353 0.0489211 0.2175463 0.2378652 0.3399728 0.3617463 0.3904524 0.4160655 0.4315950 0.4512023 0.4617333 0.4736504 0.4891780 0.4991515 0.5384700 0.5434297 0.6471793 0.6507067 0.6685544 0.6905344 0.7459740 0.7600257 0.8341847 0.8906654 0.9546273 0.9920645 1.0295659 1.0585705 1.1000777 1.1696241 1.2040536 1.2953796 1.3590591 1.3931622 1.4683914 1.4913669 1.5129076 1.5686222 1.6082103 1.6302824 1.6545322 1.7026184 1.7458898 1.7992479 1.8189842 1.8564245 1.8821397 1.9275314 1.9419456 1.9794526 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.46667 735 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142209 -6.5142169 -6.5142103 -6.5142066 -6.5119952 -6.5119899 -6.5116574 -6.5116573 -6.5045689 -6.5045502 -6.5045071 -6.5044923 -5.7618483 -5.7618479 -3.3048989 -3.3048984 -3.2771194 -3.2771189 -3.2564099 -3.2564096 -1.5118949 -1.5117819 -1.5107089 -1.5105104 -1.5076967 -1.5075786 -1.5050401 -1.5049026 -1.5045152 -1.5043200 -1.5021113 -1.5019130 -1.5012248 -1.5011760 -1.4993753 -1.4993498 -1.4987065 -1.4985603 -1.4967149 -1.4966284 -0.0894303 -0.0603881 0.0354620 0.0478297 0.2143974 0.2303095 0.3398660 0.3573231 0.3911903 0.4191544 0.4297721 0.4538763 0.4596843 0.4715077 0.4904216 0.4991921 0.5371571 0.5406191 0.6477059 0.6514774 0.6688012 0.6895836 0.7435939 0.7537938 0.8388327 0.8851698 0.9642335 0.9938591 1.0153160 1.0477563 1.1042670 1.1644794 1.2029636 1.2886239 1.3602625 1.3905549 1.4687346 1.5000257 1.5165417 1.5605808 1.6056202 1.6195800 1.6546304 1.7006319 1.7548001 1.7886555 1.8201122 1.8500176 1.8862702 1.9233679 1.9514735 1.9775003 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.31818 0.48889 736 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142244 -6.5142187 -6.5142115 -6.5142099 -6.5119936 -6.5119905 -6.5116578 -6.5116574 -6.5045684 -6.5045504 -6.5045067 -6.5044922 -5.7618476 -5.7618474 -3.3049109 -3.3049102 -3.2771183 -3.2771179 -3.2564089 -3.2564087 -1.5119364 -1.5118194 -1.5106809 -1.5104853 -1.5077154 -1.5076322 -1.5050762 -1.5049295 -1.5045345 -1.5043529 -1.5021046 -1.5019104 -1.5011421 -1.5011013 -1.4993275 -1.4993070 -1.4986750 -1.4985907 -1.4966632 -1.4966435 -0.0764265 -0.0662433 0.0388510 0.0450392 0.2130232 0.2266133 0.3397317 0.3536611 0.3934327 0.4188326 0.4302689 0.4559957 0.4577161 0.4703936 0.4914573 0.4991559 0.5364190 0.5390144 0.6479946 0.6518871 0.6689609 0.6890092 0.7444428 0.7482012 0.8433457 0.8799156 0.9747176 0.9946022 1.0047041 1.0396327 1.1109492 1.1552830 1.2076647 1.2821064 1.3648398 1.3860392 1.4710393 1.5013719 1.5210904 1.5567572 1.6023570 1.6138265 1.6555794 1.6997282 1.7629233 1.7792978 1.8235846 1.8416372 1.8945544 1.9169543 1.9593541 1.9714144 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.370 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.00000 737 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141068 -6.5140909 -6.5140481 -6.5140437 -6.5119887 -6.5119826 -6.5116745 -6.5116697 -6.5045733 -6.5045689 -6.5045508 -6.5044933 -5.7619171 -5.7619148 -3.3036980 -3.3036935 -3.2772312 -3.2772303 -3.2565119 -3.2565085 -1.5162475 -1.5159212 -1.5102064 -1.5101332 -1.5086655 -1.5081082 -1.5052708 -1.5048522 -1.5034400 -1.5033229 -1.5025228 -1.5023072 -1.5017704 -1.5015520 -1.5014928 -1.5012073 -1.4992313 -1.4986838 -1.4972585 -1.4966778 -0.2891595 -0.2261118 -0.0672895 -0.0503231 0.1980941 0.2454742 0.3170797 0.4066611 0.4280231 0.4936189 0.4981995 0.5035163 0.5063666 0.5122396 0.5353637 0.5426015 0.5501999 0.5556289 0.7213194 0.7514566 0.7977528 0.7988070 0.8677996 0.8720154 1.0403961 1.0480286 1.1269278 1.1493557 1.1613401 1.1861327 1.3111021 1.3265269 1.3613762 1.3786585 1.4010333 1.4106894 1.4517109 1.4541067 1.5220298 1.5329452 1.5373980 1.5628920 1.5752536 1.6549302 1.6585974 1.6789364 1.7024483 1.7209274 1.7413930 1.7730738 1.8212786 1.8368331 1.8587399 1.8673153 1.9292880 1.9641480 1.9782366 1.9948334 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) : 0.1 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 15 699 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3415.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1821.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.072 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.02222 738 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5140929 -6.5140475 -6.5140433 -6.5119877 -6.5119798 -6.5116734 -6.5116683 -6.5045722 -6.5045675 -6.5045463 -6.5044919 -5.7619167 -5.7619144 -3.3037038 -3.3036991 -3.2772304 -3.2772296 -3.2565111 -3.2565076 -1.5162038 -1.5158986 -1.5101517 -1.5100842 -1.5086592 -1.5080967 -1.5053095 -1.5048506 -1.5034290 -1.5032787 -1.5024920 -1.5023021 -1.5017743 -1.5015204 -1.5014979 -1.5012075 -1.4992272 -1.4986686 -1.4972285 -1.4966255 -0.2886333 -0.2256028 -0.0668572 -0.0499060 0.1985951 0.2459607 0.3175455 0.4069178 0.4279206 0.4925282 0.4984281 0.5031505 0.5067883 0.5121235 0.5356276 0.5424565 0.5501833 0.5558088 0.7213201 0.7512777 0.7933410 0.7988862 0.8623190 0.8731845 1.0339779 1.0415557 1.1277535 1.1545906 1.1623939 1.1920334 1.3115690 1.3287857 1.3534875 1.3793160 1.3962135 1.4120397 1.4391270 1.4649032 1.5205899 1.5357709 1.5464864 1.5637051 1.5810520 1.6498186 1.6548210 1.6801015 1.6904002 1.7312170 1.7477257 1.7776569 1.8188844 1.8312125 1.8438491 1.8914198 1.9288003 1.9635967 1.9770524 1.9966759 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1195.050 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.04444 739 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5140997 -6.5140511 -6.5140460 -6.5119869 -6.5119799 -6.5116740 -6.5116687 -6.5045729 -6.5045690 -6.5045456 -6.5044916 -5.7619158 -5.7619134 -3.3037224 -3.3037166 -3.2772292 -3.2772278 -3.2565103 -3.2565059 -1.5161182 -1.5158640 -1.5100304 -1.5099860 -1.5087190 -1.5081371 -1.5053268 -1.5049379 -1.5034172 -1.5032516 -1.5024976 -1.5022953 -1.5018346 -1.5016042 -1.5015527 -1.5012325 -1.4992494 -1.4986855 -1.4972236 -1.4965974 -0.2870557 -0.2240768 -0.0655626 -0.0486581 0.2000954 0.2474163 0.3189375 0.4076663 0.4276127 0.4899680 0.4984258 0.5023631 0.5073649 0.5121374 0.5362782 0.5418695 0.5501281 0.5564123 0.7212086 0.7502273 0.7819449 0.7986763 0.8490993 0.8749679 1.0162736 1.0242272 1.1289936 1.1607302 1.1738366 1.2084193 1.3100473 1.3310632 1.3323215 1.3806518 1.3930106 1.4125018 1.4303341 1.4660929 1.5278373 1.5411194 1.5588576 1.5723969 1.5881204 1.6427354 1.6476615 1.6767246 1.6901059 1.7323838 1.7551307 1.7950643 1.7987059 1.8250863 1.8575638 1.9061580 1.9279168 1.9606130 1.9853110 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1860.873 Mflops Seclr4(Backtransform (CPU)) : 0.010 1201.869 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.06667 740 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5141031 -6.5140553 -6.5140532 -6.5119875 -6.5119830 -6.5116730 -6.5116677 -6.5045745 -6.5045680 -6.5045435 -6.5044927 -5.7619142 -5.7619118 -3.3037510 -3.3037458 -3.2772264 -3.2772251 -3.2565072 -3.2565037 -1.5159621 -1.5157192 -1.5098124 -1.5098040 -1.5088165 -1.5082987 -1.5053884 -1.5049907 -1.5033647 -1.5032115 -1.5025118 -1.5023077 -1.5019030 -1.5016627 -1.5015745 -1.5013161 -1.4992360 -1.4986617 -1.4972104 -1.4966584 -0.2844277 -0.2215365 -0.0634108 -0.0465862 0.2025860 0.2498321 0.3212472 0.4088523 0.4271075 0.4867106 0.4971571 0.5020186 0.5068931 0.5130536 0.5369807 0.5404583 0.5500646 0.5575922 0.7204618 0.7458114 0.7688070 0.7969043 0.8325722 0.8773150 0.9907375 0.9997119 1.1292932 1.1613948 1.1988757 1.2306499 1.2970793 1.3138438 1.3232152 1.3797556 1.3948990 1.4134832 1.4308046 1.4679395 1.5224726 1.5539020 1.5629857 1.5830730 1.6014341 1.6331658 1.6539318 1.6821966 1.6938120 1.7261049 1.7562702 1.7723936 1.8132932 1.8412001 1.8805195 1.8947298 1.9366164 1.9668919 1.9871785 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.08889 741 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141136 -6.5141074 -6.5140646 -6.5140635 -6.5119889 -6.5119862 -6.5116738 -6.5116672 -6.5045750 -6.5045683 -6.5045414 -6.5044933 -5.7619119 -5.7619096 -3.3037906 -3.3037853 -3.2772227 -3.2772219 -3.2565033 -3.2565004 -1.5157743 -1.5155038 -1.5095641 -1.5095526 -1.5090036 -1.5084617 -1.5054969 -1.5051567 -1.5032933 -1.5031474 -1.5025338 -1.5023394 -1.5019771 -1.5018037 -1.5016141 -1.5013888 -1.4992393 -1.4986562 -1.4972275 -1.4966672 -0.2807529 -0.2179868 -0.0604116 -0.0437027 0.2060532 0.2531891 0.3244587 0.4103595 0.4264275 0.4830732 0.4944825 0.5017212 0.5058219 0.5146361 0.5372994 0.5377239 0.5500508 0.5594179 0.7165517 0.7356057 0.7602633 0.7901288 0.8204465 0.8802666 0.9607003 0.9708752 1.1278035 1.1610570 1.2261585 1.2468568 1.2825793 1.2991386 1.3089260 1.3804490 1.3902232 1.4246753 1.4304369 1.4802629 1.5075071 1.5586179 1.5605239 1.5986964 1.6126055 1.6387855 1.6675216 1.6847877 1.6973654 1.7270914 1.7458261 1.7695371 1.8179735 1.8624252 1.8846697 1.9117717 1.9450463 1.9711946 1.9843625 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1774.940 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.11111 742 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141198 -6.5141148 -6.5140727 -6.5140713 -6.5119886 -6.5119861 -6.5116752 -6.5116682 -6.5045750 -6.5045676 -6.5045403 -6.5044952 -5.7619091 -5.7619069 -3.3038402 -3.3038359 -3.2772182 -3.2772172 -3.2564994 -3.2564964 -1.5154931 -1.5152367 -1.5092228 -1.5091926 -1.5091441 -1.5085886 -1.5056625 -1.5052992 -1.5032184 -1.5030937 -1.5025790 -1.5023736 -1.5021134 -1.5018702 -1.5017191 -1.5014723 -1.4992676 -1.4986551 -1.4971854 -1.4966714 -0.2760359 -0.2134352 -0.0565797 -0.0400259 0.2104760 0.2574627 0.3285465 0.4119594 0.4256450 0.4791664 0.4908263 0.4995167 0.5058894 0.5162943 0.5332676 0.5368244 0.5501420 0.5618019 0.7036786 0.7285584 0.7510425 0.7809971 0.8170269 0.8837147 0.9285189 0.9397994 1.1231553 1.1597471 1.2216822 1.2569810 1.2820095 1.2909550 1.3058206 1.3817223 1.3898438 1.4236393 1.4341235 1.4789971 1.5095320 1.5582906 1.5660992 1.6077932 1.6133373 1.6513083 1.6835786 1.6920575 1.6945410 1.7291085 1.7561875 1.7749286 1.8228923 1.8550620 1.9095251 1.9328482 1.9591024 1.9680228 1.9853423 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1789.961 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.13333 743 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141257 -6.5141231 -6.5140834 -6.5140770 -6.5119893 -6.5119877 -6.5116748 -6.5116690 -6.5045769 -6.5045662 -6.5045397 -6.5044979 -5.7619058 -5.7619037 -3.3038984 -3.3038957 -3.2772128 -3.2772117 -3.2564947 -3.2564922 -1.5151501 -1.5149162 -1.5093386 -1.5088194 -1.5087839 -1.5086847 -1.5057920 -1.5054381 -1.5031621 -1.5030240 -1.5025677 -1.5024267 -1.5023026 -1.5019396 -1.5018813 -1.5015684 -1.4992803 -1.4986509 -1.4971674 -1.4966975 -0.2702830 -0.2078918 -0.0519357 -0.0355819 0.2158251 0.2626150 0.3334754 0.4132174 0.4249338 0.4749929 0.4861575 0.4952193 0.5068012 0.5177183 0.5271498 0.5351717 0.5503398 0.5645195 0.6863715 0.7216918 0.7391556 0.7782322 0.8177280 0.8870380 0.8960197 0.9083015 1.1133720 1.1565796 1.1995303 1.2440470 1.2634661 1.3163846 1.3217306 1.3821747 1.3971527 1.4135863 1.4310933 1.4723629 1.5170674 1.5605190 1.5853520 1.6048991 1.6143796 1.6518620 1.6863185 1.7042441 1.7152479 1.7342439 1.7781465 1.7821221 1.8297472 1.8554329 1.9163501 1.9492425 1.9597967 1.9905757 1.9928744 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.15556 744 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141295 -6.5141275 -6.5140900 -6.5140848 -6.5119877 -6.5119870 -6.5116723 -6.5116652 -6.5045731 -6.5045626 -6.5045367 -6.5044977 -5.7619019 -5.7619000 -3.3039642 -3.3039630 -3.2772065 -3.2772050 -3.2564888 -3.2564862 -1.5147474 -1.5145404 -1.5095114 -1.5089529 -1.5082625 -1.5082102 -1.5059281 -1.5055577 -1.5031592 -1.5029382 -1.5025241 -1.5024513 -1.5023610 -1.5020483 -1.5018583 -1.5015776 -1.4992502 -1.4986341 -1.4971216 -1.4966426 -0.2635027 -0.2013701 -0.0465072 -0.0304064 0.2220616 0.2685952 0.3391954 0.4133928 0.4245700 0.4704003 0.4797564 0.4893194 0.5074784 0.5187053 0.5204646 0.5320878 0.5506054 0.5672931 0.6707609 0.7056940 0.7354191 0.7798356 0.8190777 0.8630436 0.8765802 0.8928657 1.0972826 1.1480046 1.1820215 1.2244188 1.2433779 1.3210525 1.3573204 1.3768455 1.3992920 1.4018890 1.4381802 1.4751216 1.5112763 1.5639710 1.5929929 1.6126869 1.6203286 1.6557818 1.6899949 1.7113887 1.7267580 1.7627606 1.7875543 1.8021024 1.8341687 1.8701199 1.9130814 1.9507982 1.9658556 1.9943216 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.17778 745 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141362 -6.5141058 -6.5141025 -6.5119905 -6.5119887 -6.5116729 -6.5116648 -6.5045765 -6.5045618 -6.5045354 -6.5044998 -5.7618978 -5.7618959 -3.3040387 -3.3040369 -3.2771996 -3.2771982 -3.2564830 -3.2564810 -1.5143837 -1.5141807 -1.5097224 -1.5092051 -1.5078020 -1.5077135 -1.5060677 -1.5057502 -1.5032754 -1.5030055 -1.5026984 -1.5024732 -1.5023397 -1.5022100 -1.5018649 -1.5016221 -1.4992361 -1.4986453 -1.4970987 -1.4966460 -0.2557067 -0.1938893 -0.0403333 -0.0245483 0.2291312 0.2753289 0.3456222 0.4116813 0.4244336 0.4644099 0.4706084 0.4829269 0.5065447 0.5155585 0.5191004 0.5275805 0.5508293 0.5698159 0.6587190 0.6879126 0.7356987 0.7831684 0.8165644 0.8323937 0.8516645 0.8964586 1.0760648 1.1303452 1.1738284 1.2019003 1.2295382 1.3151578 1.3488281 1.3940890 1.3948134 1.4075785 1.4462562 1.4824997 1.5118524 1.5540268 1.5917528 1.6252380 1.6307798 1.6713634 1.6949812 1.7179956 1.7423809 1.7882501 1.8013612 1.8156045 1.8386629 1.8887044 1.9220043 1.9476918 1.9672343 1.9891817 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) : 0.1 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 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3609.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.20000 746 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141435 -6.5141151 -6.5141126 -6.5119923 -6.5119899 -6.5116731 -6.5116636 -6.5045773 -6.5045630 -6.5045331 -6.5045009 -5.7618934 -5.7618915 -3.3041178 -3.3041152 -3.2771920 -3.2771911 -3.2564766 -3.2564749 -1.5139696 -1.5138025 -1.5099338 -1.5094484 -1.5071819 -1.5071260 -1.5062140 -1.5059185 -1.5034055 -1.5031470 -1.5028701 -1.5024833 -1.5023272 -1.5022338 -1.5017904 -1.5015994 -1.4992149 -1.4986303 -1.4971180 -1.4966336 -0.2469098 -0.1854739 -0.0334646 -0.0180724 0.2369598 0.2827092 0.3526146 0.4074830 0.4231599 0.4526751 0.4631236 0.4772466 0.5032658 0.5138471 0.5179667 0.5226304 0.5509393 0.5718218 0.6504080 0.6729656 0.7367075 0.7866103 0.7992705 0.8060004 0.8420872 0.8997577 1.0523094 1.1083411 1.1666009 1.1812773 1.2211272 1.3014084 1.3230578 1.3909046 1.4006553 1.4300437 1.4462235 1.4789763 1.5370334 1.5456674 1.5969157 1.6256473 1.6323050 1.6939884 1.7101709 1.7232101 1.7706928 1.7935376 1.8108487 1.8233008 1.8554089 1.9120529 1.9313160 1.9476579 1.9681871 1.9939834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.020 603.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.22222 747 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141550 -6.5141510 -6.5141238 -6.5141203 -6.5119910 -6.5119893 -6.5116707 -6.5116622 -6.5045753 -6.5045604 -6.5045293 -6.5044997 -5.7618887 -5.7618869 -3.3041997 -3.3041974 -3.2771841 -3.2771833 -3.2564689 -3.2564681 -1.5135571 -1.5134109 -1.5101258 -1.5096593 -1.5066077 -1.5064995 -1.5062904 -1.5060604 -1.5035482 -1.5032804 -1.5030326 -1.5026262 -1.5022698 -1.5021137 -1.5016552 -1.5015076 -1.4991631 -1.4985999 -1.4970801 -1.4966315 -0.2371313 -0.1761568 -0.0259704 -0.0110646 0.2454362 0.2905616 0.3598247 0.3998247 0.4174927 0.4389515 0.4586562 0.4723180 0.4993932 0.5128416 0.5133839 0.5199083 0.5508542 0.5730773 0.6452394 0.6619064 0.7368128 0.7744252 0.7778877 0.7951576 0.8435535 0.9016663 1.0283842 1.0865371 1.1465515 1.1742133 1.2137806 1.2837796 1.2984882 1.3854729 1.4051337 1.4279171 1.4459677 1.4802423 1.5512047 1.5611862 1.6073321 1.6244949 1.6391174 1.7041136 1.7177918 1.7502132 1.7814345 1.7987606 1.8237846 1.8304607 1.8769164 1.9236691 1.9334754 1.9646148 1.9738489 1.9935012 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.24444 748 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141660 -6.5141556 -6.5141368 -6.5141323 -6.5119907 -6.5119889 -6.5116692 -6.5116609 -6.5045730 -6.5045587 -6.5045254 -6.5044999 -5.7618839 -5.7618822 -3.3042839 -3.3042819 -3.2771759 -3.2771754 -3.2564620 -3.2564608 -1.5131488 -1.5130251 -1.5103246 -1.5098916 -1.5066184 -1.5063193 -1.5058665 -1.5057974 -1.5037172 -1.5034267 -1.5032422 -1.5027916 -1.5022383 -1.5020030 -1.5014914 -1.5013536 -1.4991171 -1.4985798 -1.4970468 -1.4966199 -0.2263968 -0.1659824 -0.0179458 -0.0036401 0.2543789 0.2985704 0.3656785 0.3883152 0.4050646 0.4298853 0.4563261 0.4680338 0.4957175 0.5070533 0.5113980 0.5179171 0.5505169 0.5734149 0.6424278 0.6545349 0.7316664 0.7524492 0.7607170 0.7988270 0.8477530 0.9011324 1.0061076 1.0670704 1.1235525 1.1696086 1.2038976 1.2649481 1.2796086 1.3732719 1.4070655 1.4177331 1.4465162 1.4784318 1.5514159 1.5828338 1.6135898 1.6461358 1.6582934 1.7105704 1.7152055 1.7617351 1.7858317 1.8089016 1.8340300 1.8636248 1.8879828 1.9068073 1.9532556 1.9726087 1.9861396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.26667 749 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141791 -6.5141612 -6.5141489 -6.5141459 -6.5119918 -6.5119892 -6.5116686 -6.5116626 -6.5045728 -6.5045570 -6.5045231 -6.5045015 -5.7618791 -5.7618774 -3.3043689 -3.3043669 -3.2771682 -3.2771677 -3.2564550 -3.2564540 -1.5127463 -1.5127123 -1.5105568 -1.5101289 -1.5068232 -1.5064796 -1.5052741 -1.5052124 -1.5039079 -1.5036443 -1.5034471 -1.5029655 -1.5021728 -1.5019431 -1.5012859 -1.5011949 -1.4990833 -1.4985658 -1.4970234 -1.4966199 -0.2147394 -0.1550111 -0.0095216 0.0040499 0.2634452 0.3060403 0.3606304 0.3816446 0.3909328 0.4238542 0.4556604 0.4642738 0.4922192 0.5013670 0.5083786 0.5152173 0.5499227 0.5727667 0.6412770 0.6500648 0.7174653 0.7326882 0.7562447 0.8025729 0.8526907 0.8971731 0.9869550 1.0510480 1.1026006 1.1615096 1.1894235 1.2467263 1.2689412 1.3543232 1.3954591 1.4217927 1.4471551 1.4771451 1.5352961 1.5972681 1.6363151 1.6576044 1.7021513 1.7047013 1.7213703 1.7484217 1.7931654 1.8221404 1.8524433 1.8849022 1.8903193 1.9143749 1.9507799 1.9716784 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) : 0.1 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 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.28889 750 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141803 -6.5141688 -6.5141562 -6.5141542 -6.5119917 -6.5119880 -6.5116667 -6.5116613 -6.5045716 -6.5045557 -6.5045199 -6.5045007 -5.7618742 -5.7618727 -3.3044520 -3.3044491 -3.2771604 -3.2771600 -3.2564475 -3.2564471 -1.5123908 -1.5123126 -1.5107147 -1.5103333 -1.5069619 -1.5066266 -1.5046605 -1.5045963 -1.5040814 -1.5038444 -1.5035804 -1.5031512 -1.5021327 -1.5018674 -1.5010464 -1.5009396 -1.4990425 -1.4985692 -1.4969799 -1.4966127 -0.2022020 -0.1433268 -0.0008803 0.0118108 0.2718169 0.3110231 0.3443259 0.3705698 0.3917600 0.4188392 0.4552054 0.4610205 0.4886830 0.4964668 0.5039547 0.5116268 0.5490883 0.5711829 0.6412493 0.6475877 0.7016422 0.7164315 0.7578482 0.8045704 0.8577481 0.8896726 0.9719841 1.0385691 1.0851996 1.1488307 1.1710568 1.2305912 1.2649136 1.3320054 1.3817449 1.4297774 1.4484559 1.4749722 1.5210182 1.5995271 1.6508524 1.6806536 1.6971452 1.7280900 1.7401139 1.7517684 1.7922242 1.8249130 1.8665851 1.8799369 1.9051748 1.9342683 1.9545403 1.9808456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1827.697 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.31111 751 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141894 -6.5141770 -6.5141665 -6.5141651 -6.5119938 -6.5119891 -6.5116668 -6.5116608 -6.5045702 -6.5045560 -6.5045176 -6.5045007 -5.7618697 -5.7618683 -3.3045332 -3.3045300 -3.2771532 -3.2771529 -3.2564412 -3.2564406 -1.5120770 -1.5120272 -1.5109077 -1.5105516 -1.5071403 -1.5068277 -1.5043097 -1.5041041 -1.5040678 -1.5039770 -1.5037104 -1.5033116 -1.5020942 -1.5018470 -1.5008017 -1.5007119 -1.4990004 -1.4985755 -1.4969589 -1.4966213 -0.1888440 -0.1310466 0.0077105 0.0194011 0.2769748 0.3089521 0.3311443 0.3582534 0.3995347 0.4142136 0.4531214 0.4586447 0.4846506 0.4921798 0.4988698 0.5074436 0.5480426 0.5688417 0.6419139 0.6463608 0.6884943 0.7041847 0.7610702 0.8035217 0.8617510 0.8808958 0.9615169 1.0286856 1.0721740 1.1329047 1.1513904 1.2151123 1.2653804 1.3080735 1.3716337 1.4346792 1.4470311 1.4745918 1.5135661 1.5979101 1.6572812 1.6706822 1.7120533 1.7301507 1.7601537 1.7844148 1.7960382 1.8283347 1.8537396 1.8906708 1.9194215 1.9360702 1.9694972 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)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1876.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.33333 752 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141935 -6.5141848 -6.5141728 -6.5141708 -6.5119930 -6.5119877 -6.5116642 -6.5116597 -6.5045675 -6.5045558 -6.5045140 -6.5044994 -5.7618652 -5.7618640 -3.3046089 -3.3046066 -3.2771461 -3.2771457 -3.2564346 -3.2564344 -1.5118069 -1.5117320 -1.5110278 -1.5107405 -1.5072760 -1.5069869 -1.5044405 -1.5042064 -1.5039746 -1.5036922 -1.5033562 -1.5032496 -1.5020548 -1.5018284 -1.5005392 -1.5004187 -1.4989489 -1.4985744 -1.4968643 -1.4966257 -0.1747414 -0.1183399 0.0158581 0.0265522 0.2728536 0.3011736 0.3231155 0.3554664 0.4073123 0.4098097 0.4487592 0.4568928 0.4794718 0.4882363 0.4945372 0.5034556 0.5468423 0.5660038 0.6429318 0.6459360 0.6788596 0.6956390 0.7645096 0.7987768 0.8590480 0.8787151 0.9550423 1.0205359 1.0626335 1.1154982 1.1341765 1.1983935 1.2687695 1.2833114 1.3666607 1.4225420 1.4530822 1.4806878 1.5103443 1.5947246 1.6519959 1.6626334 1.7153336 1.7343242 1.7678104 1.7999040 1.8287185 1.8334652 1.8517425 1.8909606 1.9313932 1.9410483 1.9899205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.35556 753 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141996 -6.5141925 -6.5141784 -6.5141763 -6.5119898 -6.5119867 -6.5116630 -6.5116575 -6.5045673 -6.5045544 -6.5045081 -6.5044971 -5.7618610 -5.7618601 -3.3046784 -3.3046768 -3.2771391 -3.2771389 -3.2564285 -3.2564279 -1.5116523 -1.5115030 -1.5110687 -1.5108457 -1.5073943 -1.5071230 -1.5045942 -1.5043672 -1.5040933 -1.5037902 -1.5028309 -1.5027558 -1.5020099 -1.5017825 -1.5002873 -1.5001591 -1.4988983 -1.4985150 -1.4968183 -1.4966168 -0.1600008 -0.1054586 0.0229776 0.0330182 0.2597485 0.2883219 0.3239153 0.3590813 0.4059016 0.4130253 0.4435540 0.4548433 0.4733493 0.4845210 0.4916976 0.5005041 0.5455208 0.5629265 0.6439791 0.6461464 0.6724716 0.6900566 0.7669570 0.7909852 0.8501917 0.8847086 0.9514171 1.0144206 1.0535794 1.0971502 1.1240577 1.1800404 1.2583014 1.2737661 1.3662364 1.4032964 1.4624942 1.4903369 1.5072289 1.5922974 1.6325122 1.6675746 1.7120266 1.7389387 1.7548141 1.8180083 1.8312700 1.8587174 1.8676688 1.8891516 1.9454815 1.9574515 1.9813879 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.37778 754 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142033 -6.5142004 -6.5141887 -6.5141833 -6.5119893 -6.5119865 -6.5116617 -6.5116581 -6.5045676 -6.5045543 -6.5045063 -6.5044954 -5.7618574 -5.7618567 -3.3047412 -3.3047408 -3.2771334 -3.2771331 -3.2564231 -3.2564229 -1.5116211 -1.5113515 -1.5111140 -1.5108545 -1.5075086 -1.5072670 -1.5047142 -1.5045757 -1.5042101 -1.5039449 -1.5023762 -1.5023710 -1.5019390 -1.5017667 -1.5000525 -1.4999077 -1.4988479 -1.4985341 -1.4967865 -1.4966176 -0.1447690 -0.0927892 0.0283276 0.0386070 0.2452094 0.2717859 0.3307595 0.3631015 0.4033100 0.4135431 0.4406457 0.4523329 0.4677610 0.4809420 0.4901233 0.4988181 0.5441209 0.5597909 0.6448102 0.6469479 0.6686233 0.6866160 0.7665349 0.7821036 0.8428389 0.8927833 0.9494521 1.0108018 1.0429908 1.0792046 1.1224216 1.1609618 1.2337563 1.2786690 1.3680651 1.3853269 1.4713640 1.4974131 1.5066490 1.5921410 1.6140103 1.6714315 1.7045173 1.7328390 1.7518751 1.8193475 1.8329979 1.8707992 1.8837600 1.9061611 1.9497210 1.9690871 1.9902025 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.40000 755 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142091 -6.5142064 -6.5141994 -6.5141934 -6.5119918 -6.5119864 -6.5116600 -6.5116582 -6.5045684 -6.5045551 -6.5045068 -6.5044914 -5.7618542 -5.7618536 -3.3047959 -3.3047956 -3.2771283 -3.2771277 -3.2564188 -3.2564184 -1.5116946 -1.5114400 -1.5110002 -1.5107883 -1.5076032 -1.5074155 -1.5048413 -1.5047324 -1.5043146 -1.5041062 -1.5021227 -1.5020279 -1.5018487 -1.5017067 -1.4997841 -1.4997049 -1.4988104 -1.4985507 -1.4967650 -1.4966058 -0.1292538 -0.0809357 0.0313783 0.0430131 0.2327253 0.2557835 0.3382756 0.3647388 0.4018991 0.4095988 0.4402712 0.4506270 0.4638763 0.4775033 0.4895887 0.4980637 0.5427410 0.5566861 0.6455427 0.6480425 0.6665298 0.6846158 0.7615465 0.7742173 0.8400909 0.9003882 0.9487289 1.0087191 1.0317044 1.0646911 1.1248136 1.1441647 1.2103136 1.2812356 1.3636461 1.3791214 1.4767349 1.4943088 1.5175013 1.5913029 1.6009383 1.6727587 1.6931710 1.7196893 1.7587773 1.8183599 1.8305499 1.8756663 1.8962762 1.9242834 1.9410877 1.9800860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.42222 756 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142089 -6.5142027 -6.5141997 -6.5119918 -6.5119861 -6.5116581 -6.5116560 -6.5045698 -6.5045530 -6.5045056 -6.5044897 -5.7618515 -5.7618512 -3.3048409 -3.3048405 -3.2771244 -3.2771234 -3.2564151 -3.2564146 -1.5117689 -1.5115643 -1.5108963 -1.5106774 -1.5076508 -1.5074263 -1.5049415 -1.5048254 -1.5044072 -1.5041889 -1.5020409 -1.5018670 -1.5015925 -1.5015297 -1.4995992 -1.4995266 -1.4987659 -1.4985439 -1.4967246 -1.4966173 -0.1137561 -0.0708481 0.0323632 0.0456586 0.2233675 0.2421839 0.3436459 0.3640184 0.3972496 0.4103495 0.4377368 0.4517510 0.4616633 0.4743298 0.4899295 0.4978994 0.5415359 0.5536422 0.6462885 0.6491069 0.6655191 0.6835509 0.7540789 0.7667833 0.8425130 0.9052882 0.9499489 1.0065026 1.0199953 1.0577284 1.1166058 1.1416979 1.1893274 1.2784797 1.3564257 1.3830108 1.4741486 1.4948624 1.5298527 1.5820643 1.6019927 1.6701291 1.6785921 1.7104911 1.7667160 1.8167226 1.8273769 1.8816847 1.9028847 1.9271119 1.9441509 1.9752155 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.44444 757 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142184 -6.5142120 -6.5142063 -6.5142050 -6.5119908 -6.5119873 -6.5116591 -6.5116568 -6.5045702 -6.5045540 -6.5045043 -6.5044925 -5.7618495 -5.7618493 -3.3048757 -3.3048751 -3.2771216 -3.2771210 -3.2564123 -3.2564117 -1.5117826 -1.5116315 -1.5108111 -1.5106262 -1.5076774 -1.5074816 -1.5050233 -1.5048997 -1.5044517 -1.5042961 -1.5020636 -1.5019179 -1.5013623 -1.5013159 -1.4994656 -1.4994132 -1.4987529 -1.4985878 -1.4966669 -1.4966257 -0.0987243 -0.0639006 0.0324345 0.0460025 0.2171439 0.2319401 0.3454125 0.3618721 0.3935564 0.4144398 0.4337506 0.4535006 0.4605151 0.4716892 0.4908417 0.4981892 0.5407214 0.5506987 0.6470032 0.6499764 0.6650748 0.6830511 0.7475898 0.7590536 0.8487311 0.9055434 0.9540922 1.0047272 1.0072732 1.0591530 1.1018965 1.1445390 1.1757500 1.2695182 1.3561746 1.3864443 1.4686121 1.4963778 1.5396767 1.5779291 1.6056038 1.6586490 1.6687604 1.7049903 1.7744185 1.8131401 1.8279041 1.8807118 1.9083433 1.9289371 1.9518050 1.9724107 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.46667 758 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142168 -6.5142105 -6.5142073 -6.5119929 -6.5119880 -6.5116580 -6.5116571 -6.5045695 -6.5045543 -6.5045018 -6.5044929 -5.7618482 -5.7618480 -3.3048990 -3.3048984 -3.2771195 -3.2771190 -3.2564100 -3.2564098 -1.5118700 -1.5117180 -1.5107418 -1.5105796 -1.5076794 -1.5075730 -1.5050742 -1.5049643 -1.5044788 -1.5043539 -1.5020379 -1.5018999 -1.5012182 -1.5011681 -1.4993745 -1.4993277 -1.4986950 -1.4986012 -1.4966580 -1.4966371 -0.0848367 -0.0616342 0.0332032 0.0440375 0.2134933 0.2254040 0.3449793 0.3583076 0.3941457 0.4176874 0.4306747 0.4540621 0.4599144 0.4699596 0.4918044 0.4987859 0.5405110 0.5480263 0.6475828 0.6505898 0.6648886 0.6828465 0.7438431 0.7518889 0.8565739 0.9015587 0.9610523 0.9934866 1.0061666 1.0631238 1.0922179 1.1358033 1.1773900 1.2577827 1.3611110 1.3866859 1.4657355 1.4945665 1.5448757 1.5837244 1.6078296 1.6415336 1.6655836 1.7009664 1.7816951 1.8077288 1.8326642 1.8718334 1.9178145 1.9325490 1.9550284 1.9752301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 573.201 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.36364 0.48889 759 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142245 -6.5142221 -6.5142128 -6.5142098 -6.5119963 -6.5119928 -6.5116591 -6.5116586 -6.5045705 -6.5045569 -6.5045054 -6.5044922 -5.7618475 -5.7618474 -3.3049113 -3.3049104 -3.2771188 -3.2771183 -3.2564091 -3.2564090 -1.5119107 -1.5118184 -1.5107197 -1.5105566 -1.5077116 -1.5076311 -1.5051302 -1.5050160 -1.5045285 -1.5043668 -1.5021150 -1.5019125 -1.5011388 -1.5011150 -1.4993545 -1.4993238 -1.4987070 -1.4986087 -1.4966735 -1.4966523 -0.0731144 -0.0648702 0.0354173 0.0407626 0.2118101 0.2223488 0.3444938 0.3552890 0.3962004 0.4183941 0.4298253 0.4537996 0.4596362 0.4692007 0.4923727 0.4992944 0.5407910 0.5461589 0.6479060 0.6508999 0.6648209 0.6827642 0.7434353 0.7464355 0.8628664 0.8968583 0.9700480 0.9812305 1.0081674 1.0631854 1.0921888 1.1246444 1.1835363 1.2489453 1.3667668 1.3842022 1.4658011 1.4913290 1.5470559 1.5936021 1.6084643 1.6272771 1.6647237 1.6982809 1.7878932 1.8021829 1.8387259 1.8630609 1.9258510 1.9342626 1.9558352 1.9769693 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.00000 760 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141030 -6.5140923 -6.5140444 -6.5140429 -6.5119875 -6.5119784 -6.5116740 -6.5116709 -6.5045745 -6.5045732 -6.5045358 -6.5045002 -5.7619167 -5.7619151 -3.3036980 -3.3036935 -3.2772316 -3.2772303 -3.2565131 -3.2565078 -1.5161810 -1.5159772 -1.5101604 -1.5101362 -1.5085358 -1.5081453 -1.5051854 -1.5049106 -1.5034391 -1.5033339 -1.5024197 -1.5023190 -1.5016831 -1.5015356 -1.5015258 -1.5012649 -1.4992089 -1.4987644 -1.4971412 -1.4967318 -0.2807490 -0.2385378 -0.0634131 -0.0513122 0.2034562 0.2368009 0.3311132 0.3975748 0.4383884 0.4858497 0.4991420 0.5036535 0.5061304 0.5110134 0.5380795 0.5424329 0.5498210 0.5537423 0.7242886 0.7570280 0.7898486 0.8084537 0.8499773 0.8584078 1.0423299 1.0476772 1.1279750 1.1498761 1.1541768 1.1784224 1.3274166 1.3532047 1.3643953 1.3770411 1.4059961 1.4099503 1.4452978 1.4664619 1.5116171 1.5240981 1.5522816 1.5760081 1.5870765 1.6391169 1.6663877 1.6847141 1.6951702 1.7378311 1.7439598 1.7812326 1.8271801 1.8392218 1.8409123 1.8589069 1.9026295 1.9550350 1.9582840 1.9803192 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1845.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.370 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.02222 761 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140943 -6.5140480 -6.5140443 -6.5119881 -6.5119806 -6.5116735 -6.5116708 -6.5045732 -6.5045730 -6.5045374 -6.5045003 -5.7619164 -5.7619148 -3.3037037 -3.3036996 -3.2772311 -3.2772298 -3.2565123 -3.2565074 -1.5161535 -1.5159763 -1.5101509 -1.5100945 -1.5085764 -1.5082009 -1.5052274 -1.5049207 -1.5034322 -1.5033266 -1.5024308 -1.5023243 -1.5017006 -1.5015904 -1.5014976 -1.5012829 -1.4992013 -1.4987702 -1.4971558 -1.4967376 -0.2802245 -0.2380249 -0.0629838 -0.0508945 0.2039523 0.2372851 0.3315674 0.3979083 0.4381801 0.4851780 0.4991619 0.5034817 0.5062249 0.5108689 0.5382602 0.5423712 0.5498253 0.5538600 0.7243099 0.7567649 0.7899234 0.8040633 0.8468460 0.8572752 1.0359579 1.0412991 1.1284735 1.1503831 1.1601104 1.1846481 1.3293097 1.3476609 1.3623967 1.3795468 1.3998750 1.4102268 1.4349944 1.4776004 1.5188255 1.5241179 1.5464656 1.5863296 1.5904515 1.6324593 1.6649436 1.6872419 1.6940811 1.7297168 1.7517519 1.7904875 1.8073041 1.8303060 1.8557316 1.8698414 1.9039273 1.9457181 1.9668414 1.9827300 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1796.937 Mflops Seclr4(Backtransform (CPU)) : 0.010 1217.711 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.04444 762 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140961 -6.5140518 -6.5140484 -6.5119872 -6.5119824 -6.5116742 -6.5116696 -6.5045738 -6.5045725 -6.5045369 -6.5045000 -5.7619154 -5.7619138 -3.3037208 -3.3037172 -3.2772294 -3.2772281 -3.2565100 -3.2565059 -1.5160901 -1.5158931 -1.5100358 -1.5100238 -1.5086475 -1.5082810 -1.5052514 -1.5049943 -1.5034132 -1.5033179 -1.5024572 -1.5023240 -1.5017334 -1.5016048 -1.5015328 -1.5013139 -1.4991881 -1.4987641 -1.4971533 -1.4967370 -0.2786522 -0.2364865 -0.0616978 -0.0496433 0.2054386 0.2387341 0.3329281 0.3988978 0.4375592 0.4833622 0.4988634 0.5029230 0.5064327 0.5107712 0.5386752 0.5420338 0.5498376 0.5542867 0.7242709 0.7554540 0.7885401 0.7941349 0.8351549 0.8574828 1.0184137 1.0240947 1.1292933 1.1508899 1.1774565 1.2018865 1.3255182 1.3323911 1.3562012 1.3847579 1.3944873 1.4157169 1.4236553 1.4826008 1.5125494 1.5388706 1.5623902 1.5853997 1.6028877 1.6285816 1.6559157 1.6851746 1.6995190 1.7270160 1.7566113 1.7759710 1.8115220 1.8313531 1.8651261 1.8777384 1.9109841 1.9395643 1.9825199 1.9896455 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.020 604.354 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.06667 763 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141061 -6.5141055 -6.5140565 -6.5140529 -6.5119882 -6.5119840 -6.5116740 -6.5116684 -6.5045744 -6.5045698 -6.5045341 -6.5045014 -5.7619138 -5.7619122 -3.3037501 -3.3037465 -3.2772263 -3.2772257 -3.2565064 -3.2565038 -1.5159187 -1.5157765 -1.5098233 -1.5098061 -1.5087408 -1.5084048 -1.5053188 -1.5050690 -1.5033609 -1.5032648 -1.5024644 -1.5023350 -1.5018729 -1.5016429 -1.5015600 -1.5013847 -1.4991717 -1.4987527 -1.4971581 -1.4967409 -0.2760338 -0.2339254 -0.0595609 -0.0475656 0.2079059 0.2411384 0.3351829 0.4005170 0.4365222 0.4807819 0.4974070 0.5022325 0.5062749 0.5114634 0.5389924 0.5410204 0.5498777 0.5551900 0.7236932 0.7508876 0.7762188 0.7924670 0.8183233 0.8593395 0.9931133 0.9995837 1.1295566 1.1510284 1.2030826 1.2259917 1.3007696 1.3181793 1.3457212 1.3846182 1.4060805 1.4172448 1.4256620 1.4797099 1.5007063 1.5611214 1.5760458 1.5933442 1.6104653 1.6240367 1.6563914 1.6826979 1.7061806 1.7226932 1.7447589 1.7728362 1.8200313 1.8434931 1.8660359 1.8871427 1.9201676 1.9456391 1.9957588 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) : 0.1 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.08889 764 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141134 -6.5141111 -6.5140628 -6.5140593 -6.5119878 -6.5119844 -6.5116757 -6.5116683 -6.5045750 -6.5045676 -6.5045344 -6.5045030 -5.7619116 -5.7619100 -3.3037900 -3.3037864 -3.2772227 -3.2772220 -3.2565032 -3.2565009 -1.5157274 -1.5155635 -1.5095657 -1.5095045 -1.5088843 -1.5085432 -1.5054239 -1.5052170 -1.5032950 -1.5032069 -1.5024766 -1.5023465 -1.5020057 -1.5017273 -1.5016563 -1.5014533 -1.4991898 -1.4987829 -1.4971146 -1.4967365 -0.2723725 -0.2303461 -0.0565831 -0.0446731 0.2113392 0.2444792 0.3383106 0.4027036 0.4350639 0.4777204 0.4946131 0.5006954 0.5064080 0.5129105 0.5386025 0.5390087 0.5500094 0.5566610 0.7205368 0.7404215 0.7633907 0.7924300 0.8037013 0.8620811 0.9633042 0.9706558 1.1285136 1.1505347 1.2299686 1.2468456 1.2819902 1.2981637 1.3304024 1.3852648 1.4166567 1.4184332 1.4264076 1.4880684 1.4927503 1.5686060 1.5725696 1.6109019 1.6210094 1.6269073 1.6660066 1.6853076 1.6985078 1.7154792 1.7461616 1.7805356 1.8226662 1.8485842 1.8718394 1.9053368 1.9382355 1.9509797 1.9962947 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) : 0.1 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 15 715 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.399 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3655.259 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1805.066 Mflops Seclr4(Backtransform (CPU)) : 0.010 1239.721 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.11111 765 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141248 -6.5141175 -6.5140737 -6.5140714 -6.5119891 -6.5119880 -6.5116760 -6.5116701 -6.5045749 -6.5045681 -6.5045352 -6.5045051 -5.7619088 -5.7619073 -3.3038397 -3.3038374 -3.2772182 -3.2772175 -3.2564994 -3.2564971 -1.5155094 -1.5152790 -1.5092053 -1.5092018 -1.5090890 -1.5087024 -1.5055997 -1.5053657 -1.5032284 -1.5031438 -1.5025448 -1.5024083 -1.5021149 -1.5018921 -1.5018039 -1.5015343 -1.4992048 -1.4987784 -1.4971064 -1.4967607 -0.2676732 -0.2257551 -0.0527803 -0.0409843 0.2157162 0.2487308 0.3422771 0.4053710 0.4331597 0.4743414 0.4907927 0.4975970 0.5073319 0.5145664 0.5349500 0.5377180 0.5502847 0.5586048 0.7092167 0.7299490 0.7505189 0.7900890 0.7994966 0.8654722 0.9312741 0.9394156 1.1249055 1.1488926 1.2254754 1.2509143 1.2903520 1.3028166 1.3096317 1.3850636 1.4137505 1.4207833 1.4237758 1.4893582 1.5075642 1.5693395 1.5715113 1.6106087 1.6222203 1.6404038 1.6841905 1.6914419 1.6950039 1.7128503 1.7600260 1.7874440 1.8267992 1.8445627 1.8969782 1.9154599 1.9495581 1.9689651 1.9909611 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.13333 766 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141256 -6.5141218 -6.5140840 -6.5140745 -6.5119885 -6.5119877 -6.5116743 -6.5116693 -6.5045727 -6.5045663 -6.5045336 -6.5045052 -5.7619054 -5.7619040 -3.3038978 -3.3038960 -3.2772127 -3.2772118 -3.2564946 -3.2564920 -1.5151248 -1.5149512 -1.5092499 -1.5088968 -1.5087805 -1.5086892 -1.5057101 -1.5054804 -1.5031469 -1.5030533 -1.5025466 -1.5024155 -1.5022269 -1.5019838 -1.5018382 -1.5015788 -1.4991833 -1.4987653 -1.4970847 -1.4967556 -0.2619426 -0.2201615 -0.0481731 -0.0365241 0.2210070 0.2538566 0.3470333 0.4083633 0.4307544 0.4706819 0.4859873 0.4930076 0.5085307 0.5160827 0.5294877 0.5352914 0.5507027 0.5607951 0.6919925 0.7168166 0.7424355 0.7898468 0.8007370 0.8693128 0.8985651 0.9074836 1.1167334 1.1449434 1.2032517 1.2336777 1.2840743 1.3224011 1.3269179 1.3766561 1.4035324 1.4236087 1.4293726 1.4841424 1.5212133 1.5668948 1.5858334 1.6055321 1.6170882 1.6443520 1.6869321 1.6995747 1.7131786 1.7320958 1.7746226 1.7936454 1.8294326 1.8576388 1.9070487 1.9317915 1.9469282 1.9882040 1.9955357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1843.207 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.15556 767 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141299 -6.5141287 -6.5140913 -6.5140899 -6.5119901 -6.5119870 -6.5116730 -6.5116687 -6.5045725 -6.5045647 -6.5045323 -6.5045056 -5.7619016 -5.7619003 -3.3039643 -3.3039637 -3.2772063 -3.2772055 -3.2564883 -3.2564871 -1.5147339 -1.5146073 -1.5094486 -1.5090587 -1.5082766 -1.5082499 -1.5058685 -1.5056157 -1.5031603 -1.5029932 -1.5025430 -1.5024814 -1.5023301 -1.5021095 -1.5018671 -1.5016192 -1.4991535 -1.4987483 -1.4970636 -1.4967506 -0.2551899 -0.2135782 -0.0427912 -0.0313282 0.2271685 0.2598037 0.3524937 0.4113841 0.4277352 0.4665895 0.4798918 0.4867689 0.5093521 0.5171900 0.5230477 0.5313868 0.5511596 0.5629793 0.6756845 0.6988838 0.7411250 0.7922480 0.8027534 0.8660778 0.8723664 0.8775768 1.1023313 1.1359373 1.1850691 1.2154924 1.2591204 1.3368592 1.3485812 1.3690703 1.4021117 1.4257983 1.4419471 1.4802901 1.5202631 1.5553737 1.5964449 1.6098139 1.6269168 1.6479886 1.6847205 1.7081588 1.7296640 1.7645591 1.7919090 1.8035971 1.8324006 1.8755699 1.9101655 1.9378199 1.9508333 1.9880979 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4027.412 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3624.671 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1858.806 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.17778 768 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141384 -6.5141366 -6.5141068 -6.5141037 -6.5119907 -6.5119899 -6.5116732 -6.5116678 -6.5045751 -6.5045653 -6.5045308 -6.5045066 -5.7618976 -5.7618962 -3.3040387 -3.3040374 -3.2771996 -3.2771986 -3.2564825 -3.2564815 -1.5143607 -1.5142384 -1.5096622 -1.5093046 -1.5077693 -1.5077073 -1.5060087 -1.5058104 -1.5032412 -1.5030664 -1.5026557 -1.5025121 -1.5023557 -1.5022387 -1.5018350 -1.5016501 -1.4991461 -1.4987306 -1.4970824 -1.4967454 -0.2474273 -0.2060220 -0.0366749 -0.0254441 0.2341438 0.2664990 0.3585175 0.4137520 0.4239628 0.4613409 0.4720383 0.4792177 0.5085260 0.5174296 0.5178426 0.5262432 0.5515626 0.5649286 0.6627382 0.6819554 0.7420292 0.7950382 0.8041552 0.8354073 0.8476872 0.8782121 1.0823311 1.1195462 1.1743682 1.1994973 1.2373313 1.3200290 1.3407570 1.3981179 1.4033311 1.4290855 1.4506577 1.4906117 1.5129214 1.5403359 1.5942183 1.6175706 1.6358381 1.6697160 1.6902617 1.7173586 1.7451505 1.7963894 1.8015725 1.8174168 1.8402584 1.8891019 1.9196537 1.9399784 1.9521883 1.9899564 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2178.336 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.20000 769 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141464 -6.5141437 -6.5141150 -6.5141146 -6.5119907 -6.5119890 -6.5116717 -6.5116638 -6.5045739 -6.5045625 -6.5045261 -6.5045053 -5.7618931 -5.7618918 -3.3041173 -3.3041159 -3.2771920 -3.2771911 -3.2564753 -3.2564748 -1.5139554 -1.5138314 -1.5098552 -1.5095388 -1.5071638 -1.5071304 -1.5061683 -1.5059568 -1.5033721 -1.5031615 -1.5027962 -1.5025487 -1.5023009 -1.5022233 -1.5017397 -1.5015938 -1.4991020 -1.4986994 -1.4970341 -1.4967393 -0.2386706 -0.1975145 -0.0298774 -0.0189351 0.2418496 0.2738365 0.3648122 0.4133745 0.4197692 0.4527427 0.4640466 0.4716457 0.5049373 0.5151978 0.5160894 0.5215171 0.5518108 0.5664717 0.6535691 0.6684378 0.7431874 0.7905875 0.8032347 0.8095809 0.8295720 0.8819512 1.0593000 1.0985811 1.1659823 1.1839307 1.2223771 1.2935430 1.3274283 1.4039755 1.4150910 1.4321189 1.4538063 1.4885821 1.5286539 1.5415873 1.5873394 1.6162866 1.6460082 1.6886356 1.7118749 1.7228462 1.7727701 1.8075209 1.8141201 1.8160108 1.8616758 1.9129275 1.9270767 1.9441288 1.9513960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1892.773 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.22222 770 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141543 -6.5141511 -6.5141236 -6.5141211 -6.5119895 -6.5119882 -6.5116699 -6.5116638 -6.5045718 -6.5045611 -6.5045233 -6.5045060 -5.7618884 -5.7618871 -3.3041993 -3.3041978 -3.2771838 -3.2771835 -3.2564686 -3.2564678 -1.5135522 -1.5134418 -1.5100496 -1.5097392 -1.5065789 -1.5065134 -1.5062459 -1.5060822 -1.5035108 -1.5033252 -1.5029775 -1.5026854 -1.5022256 -1.5021356 -1.5016115 -1.5015180 -1.4990756 -1.4986792 -1.4970245 -1.4966690 -0.2289406 -0.1880857 -0.0224712 -0.0118857 0.2501632 0.2816441 0.3705630 0.4069712 0.4146999 0.4420984 0.4581871 0.4651251 0.5005255 0.5102758 0.5146538 0.5192218 0.5518312 0.5674846 0.6477050 0.6588048 0.7423808 0.7715787 0.7830902 0.8101139 0.8266106 0.8846974 1.0357814 1.0771425 1.1496582 1.1739479 1.2128004 1.2683299 1.3097837 1.4019868 1.4095209 1.4322911 1.4559495 1.4814789 1.5427747 1.5642944 1.5904836 1.6219347 1.6564154 1.6962813 1.7157368 1.7511399 1.7919056 1.8164216 1.8205289 1.8217962 1.8825078 1.9336218 1.9407753 1.9471813 1.9624632 1.9950732 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.24444 771 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141661 -6.5141598 -6.5141382 -6.5141327 -6.5119900 -6.5119897 -6.5116688 -6.5116640 -6.5045713 -6.5045610 -6.5045211 -6.5045057 -5.7618836 -5.7618824 -3.3042840 -3.3042825 -3.2771760 -3.2771756 -3.2564616 -3.2564610 -1.5131685 -1.5130755 -1.5102949 -1.5099743 -1.5065805 -1.5063719 -1.5058571 -1.5057981 -1.5036999 -1.5035179 -1.5031881 -1.5028782 -1.5021547 -1.5020371 -1.5014770 -1.5013748 -1.4990452 -1.4986580 -1.4970055 -1.4966651 -0.2182644 -0.1777749 -0.0145549 -0.0044101 0.2588756 0.2896220 0.3726413 0.3961528 0.4055498 0.4351926 0.4543901 0.4601105 0.4964220 0.5043006 0.5128247 0.5172032 0.5515760 0.5678893 0.6443676 0.6525944 0.7343900 0.7491645 0.7699528 0.8133511 0.8307908 0.8855502 1.0136584 1.0577981 1.1276559 1.1666200 1.2032882 1.2474051 1.2925972 1.3868789 1.3950571 1.4361081 1.4573809 1.4777438 1.5333534 1.5944216 1.6099474 1.6442576 1.6703464 1.7003351 1.7097692 1.7680955 1.7907349 1.8265159 1.8313948 1.8590580 1.8904890 1.9304538 1.9524186 1.9602008 1.9840560 1.9956841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.26667 772 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141716 -6.5141611 -6.5141471 -6.5141441 -6.5119915 -6.5119886 -6.5116668 -6.5116635 -6.5045714 -6.5045605 -6.5045180 -6.5045046 -5.7618787 -5.7618777 -3.3043677 -3.3043669 -3.2771681 -3.2771675 -3.2564547 -3.2564541 -1.5127262 -1.5126675 -1.5104832 -1.5101957 -1.5067474 -1.5064916 -1.5052556 -1.5051946 -1.5038964 -1.5037309 -1.5033540 -1.5030284 -1.5021136 -1.5019429 -1.5012710 -1.5011538 -1.4990129 -1.4986483 -1.4969655 -1.4966657 -0.2066772 -0.1666343 -0.0062629 0.0033418 0.2675883 0.2971513 0.3637498 0.3823276 0.4018089 0.4306296 0.4528785 0.4565298 0.4926217 0.4988960 0.5096537 0.5143405 0.5510429 0.5676752 0.6428280 0.6489613 0.7187492 0.7286534 0.7679757 0.8147968 0.8378681 0.8836647 0.9943598 1.0421215 1.1056342 1.1557384 1.1899263 1.2326347 1.2793946 1.3593500 1.3839149 1.4409626 1.4549236 1.4801038 1.5185484 1.6105401 1.6356070 1.6730920 1.6977675 1.7007382 1.7036033 1.7631300 1.7935622 1.8338404 1.8601684 1.8825861 1.9053564 1.9259735 1.9548295 1.9568819 1.9929126 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.28889 773 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141795 -6.5141682 -6.5141558 -6.5141552 -6.5119904 -6.5119871 -6.5116652 -6.5116608 -6.5045680 -6.5045575 -6.5045113 -6.5045028 -5.7618740 -5.7618729 -3.3044517 -3.3044496 -3.2771603 -3.2771594 -3.2564474 -3.2564463 -1.5123742 -1.5123191 -1.5106677 -1.5104079 -1.5069102 -1.5066583 -1.5046359 -1.5045866 -1.5040639 -1.5039027 -1.5035392 -1.5031814 -1.5020381 -1.5018770 -1.5010148 -1.5009348 -1.4989714 -1.4985779 -1.4968786 -1.4966477 -0.1942266 -0.1547378 0.0022170 0.0111711 0.2753580 0.3026996 0.3474519 0.3662678 0.4063414 0.4262654 0.4507329 0.4557878 0.4888609 0.4941315 0.5051151 0.5104723 0.5502802 0.5668925 0.6424956 0.6470364 0.7026204 0.7115278 0.7704580 0.8137130 0.8462078 0.8788741 0.9789477 1.0307704 1.0857893 1.1398675 1.1728386 1.2220034 1.2718163 1.3305128 1.3721512 1.4398371 1.4515341 1.4863901 1.5108584 1.6115624 1.6597631 1.6775464 1.6983754 1.7177614 1.7408858 1.7612718 1.7926547 1.8391765 1.8796743 1.8884642 1.9133685 1.9403932 1.9511194 1.9716879 1.9958324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.020 587.323 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.31111 774 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141885 -6.5141785 -6.5141689 -6.5141637 -6.5119905 -6.5119880 -6.5116660 -6.5116602 -6.5045668 -6.5045583 -6.5045100 -6.5045035 -5.7618695 -5.7618684 -3.3045331 -3.3045301 -3.2771529 -3.2771525 -3.2564410 -3.2564395 -1.5120666 -1.5120290 -1.5108573 -1.5106219 -1.5070794 -1.5068752 -1.5042977 -1.5041082 -1.5040659 -1.5039892 -1.5036794 -1.5034017 -1.5020180 -1.5018327 -1.5007713 -1.5007252 -1.4989309 -1.4985946 -1.4968567 -1.4966460 -0.1809760 -0.1421856 0.0106172 0.0188268 0.2794952 0.3027499 0.3332446 0.3535729 0.4126187 0.4220534 0.4473147 0.4566929 0.4845880 0.4897079 0.4999522 0.5059841 0.5493276 0.5656577 0.6429202 0.6461401 0.6891933 0.6982947 0.7740151 0.8096746 0.8536521 0.8733048 0.9679317 1.0230722 1.0696096 1.1208217 1.1539531 1.2116838 1.2692190 1.3015632 1.3629436 1.4233529 1.4573491 1.4936405 1.5115801 1.6081468 1.6611986 1.6755430 1.6958915 1.7476807 1.7658404 1.7885203 1.7915696 1.8390899 1.8794072 1.8922101 1.9175361 1.9464208 1.9639029 1.9969911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.33333 775 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141932 -6.5141848 -6.5141725 -6.5141713 -6.5119926 -6.5119870 -6.5116655 -6.5116591 -6.5045669 -6.5045574 -6.5045075 -6.5045018 -5.7618651 -5.7618642 -3.3046088 -3.3046067 -3.2771458 -3.2771457 -3.2564346 -3.2564334 -1.5117887 -1.5117368 -1.5110222 -1.5108109 -1.5072273 -1.5070310 -1.5044408 -1.5042795 -1.5039217 -1.5036875 -1.5033477 -1.5032878 -1.5019697 -1.5017898 -1.5005192 -1.5004592 -1.4988930 -1.4985801 -1.4968398 -1.4966488 -0.1670093 -0.1291213 0.0185506 0.0260088 0.2746300 0.2948353 0.3266961 0.3502124 0.4148415 0.4207563 0.4441960 0.4569287 0.4790470 0.4853926 0.4955585 0.5018195 0.5482618 0.5641373 0.6437305 0.6458691 0.6791476 0.6888405 0.7769760 0.8027320 0.8540161 0.8746481 0.9610383 1.0172485 1.0580806 1.1013589 1.1351697 1.1993980 1.2695772 1.2731977 1.3578638 1.4030169 1.4648762 1.4990434 1.5183925 1.6022332 1.6431342 1.6856777 1.6946010 1.7535074 1.7816592 1.8067298 1.8256692 1.8363663 1.8789460 1.8916945 1.9249550 1.9535414 1.9817958 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2187.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.40909 0.35556 776 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141947 -6.5141785 -6.5141766 -6.5119916 -6.5119838 -6.5116601 -6.5116585 -6.5045654 -6.5045566 -6.5045069 -6.5044947 -5.7618608 -5.7618602 -3.3046782 -3.3046772 -3.2771390 -3.2771388 -3.2564286 -3.2564272 -1.5116057 -1.5114698 -1.5111113 -1.5109177 -1.5073345 -1.5071551 -1.5045752 -1.5044504 -1.5040415 -1.5038491 -1.5028241 -1.5027764 -1.5019468 -1.5017248 -1.5002513 -1.5001546 -1.4988524 -1.4985633 -1.4967867 -1.4966161 -0.1524449 -0.1157544 0.0254551 0.0324046 0.2615489 0.2807092 0.3292432 0.3537817 0.4109134 0.4213011 0.4435617 0.4556506 0.4724536 0.4812619 0.4927460 0.4989352 0.5471631 0.5624835 0.6445780 0.6460862 0.6722434 0.6826127 0.7774830 0.7937181 0.8492083 0.8833383 0.9571398 1.0122352 1.0497805 1.0839925 1.1190561 1.1846723 1.2450796 1.2713356 1.3568339 1.3835991 1.4724218 1.5009581 1.5290007 1.5964386 1.6245046 1.6922237 1.6954865 1.7499577 1.7827270 1.8202168 1.8345450 1.8595338 1.8871578 1.8940761 1.9434247 1.9658309 1.9867242 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.40909 0.37778 777 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142019 -6.5141996 -6.5141866 -6.5141837 -6.5119911 -6.5119832 -6.5116595 -6.5116579 -6.5045654 -6.5045564 -6.5045048 -6.5044927 -5.7618572 -5.7618567 -3.3047409 -3.3047405 -3.2771332 -3.2771329 -3.2564233 -3.2564221 -1.5115445 -1.5112800 -1.5111952 -1.5109326 -1.5074504 -1.5072861 -1.5047121 -1.5046053 -1.5041649 -1.5039888 -1.5023745 -1.5023488 -1.5018878 -1.5016832 -1.5000135 -1.4998983 -1.4988093 -1.4985492 -1.4967629 -1.4966182 -0.1374484 -0.1024019 0.0306078 0.0377204 0.2468786 0.2643819 0.3362113 0.3587913 0.4067456 0.4167355 0.4462228 0.4529430 0.4664148 0.4775166 0.4913714 0.4974728 0.5461271 0.5608050 0.6451897 0.6468080 0.6678347 0.6788681 0.7735614 0.7841659 0.8472242 0.8934313 0.9546984 1.0086655 1.0406706 1.0701336 1.1094217 1.1682355 1.2181358 1.2711553 1.3575737 1.3695707 1.4788601 1.4991916 1.5413818 1.5931572 1.6073913 1.6916633 1.7001769 1.7400709 1.7859562 1.8133602 1.8410392 1.8714820 1.8986066 1.9175902 1.9586505 1.9768045 1.9933695 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.40000 778 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142086 -6.5142064 -6.5141974 -6.5141936 -6.5119910 -6.5119885 -6.5116602 -6.5116587 -6.5045674 -6.5045555 -6.5045038 -6.5044937 -5.7618541 -5.7618537 -3.3047957 -3.3047955 -3.2771288 -3.2771286 -3.2564188 -3.2564178 -1.5116440 -1.5114272 -1.5110496 -1.5108723 -1.5075593 -1.5074252 -1.5048489 -1.5047620 -1.5042717 -1.5041201 -1.5021147 -1.5020508 -1.5017879 -1.5016652 -1.4997777 -1.4997129 -1.4988054 -1.4985714 -1.4967155 -1.4966325 -0.1222577 -0.0895535 0.0334194 0.0415717 0.2340066 0.2490596 0.3435744 0.3621382 0.4035768 0.4103143 0.4462471 0.4522333 0.4622988 0.4742976 0.4911217 0.4969459 0.5452989 0.5591430 0.6457289 0.6477314 0.6652074 0.6768804 0.7655329 0.7749443 0.8501187 0.9028349 0.9527606 1.0055495 1.0313273 1.0586549 1.1085228 1.1515024 1.1923536 1.2664133 1.3541021 1.3686132 1.4816860 1.4956151 1.5538845 1.5899085 1.5974334 1.6881246 1.7027496 1.7264831 1.7904690 1.8091973 1.8390629 1.8805401 1.9094321 1.9402395 1.9521817 1.9919914 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)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.42222 779 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142132 -6.5142084 -6.5142008 -6.5141977 -6.5119906 -6.5119867 -6.5116585 -6.5116569 -6.5045677 -6.5045568 -6.5045022 -6.5044915 -5.7618515 -5.7618512 -3.3048407 -3.3048403 -3.2771246 -3.2771244 -3.2564148 -3.2564146 -1.5116764 -1.5115391 -1.5109173 -1.5107553 -1.5076017 -1.5074594 -1.5049521 -1.5048710 -1.5043386 -1.5041807 -1.5019940 -1.5018857 -1.5015668 -1.5015228 -1.4995897 -1.4995403 -1.4987626 -1.4985964 -1.4966867 -1.4966339 -0.1072250 -0.0779848 0.0339204 0.0434165 0.2241427 0.2363628 0.3487427 0.3626804 0.3994968 0.4086460 0.4417429 0.4534921 0.4608147 0.4716194 0.4916288 0.4969416 0.5448847 0.5574805 0.6463547 0.6485776 0.6637567 0.6760622 0.7565713 0.7657161 0.8569314 0.9100477 0.9516166 0.9980542 1.0274840 1.0509863 1.1121479 1.1372308 1.1683504 1.2558919 1.3530563 1.3738792 1.4776968 1.4937815 1.5630012 1.5845728 1.6007213 1.6825906 1.7009005 1.7124168 1.7945807 1.8085339 1.8386151 1.8874007 1.9205062 1.9399061 1.9538189 1.9888591 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.44444 780 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142184 -6.5142120 -6.5142052 -6.5142033 -6.5119919 -6.5119882 -6.5116592 -6.5116566 -6.5045694 -6.5045579 -6.5045014 -6.5044916 -5.7618495 -5.7618493 -3.3048753 -3.3048751 -3.2771219 -3.2771211 -3.2564121 -3.2564118 -1.5117373 -1.5116487 -1.5108305 -1.5106805 -1.5076532 -1.5074918 -1.5050408 -1.5049620 -1.5044270 -1.5042731 -1.5019884 -1.5018927 -1.5013484 -1.5013201 -1.4994625 -1.4994176 -1.4987301 -1.4986119 -1.4966707 -1.4966402 -0.0928865 -0.0688858 0.0329941 0.0428971 0.2174402 0.2270935 0.3501127 0.3610230 0.3968510 0.4115056 0.4370258 0.4525918 0.4613340 0.4695600 0.4923340 0.4973187 0.5450690 0.5557688 0.6470183 0.6492295 0.6630131 0.6759372 0.7490768 0.7569982 0.8659565 0.9135914 0.9521367 0.9867678 1.0260833 1.0525270 1.1091514 1.1306748 1.1498948 1.2415192 1.3571005 1.3791220 1.4707197 1.4911657 1.5643065 1.5896692 1.6082140 1.6761083 1.6904484 1.7037670 1.7979726 1.8100440 1.8419470 1.8907028 1.9231220 1.9395221 1.9597371 1.9832770 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)) : 0.100 3474.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 568.340 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.46667 781 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142220 -6.5142198 -6.5142092 -6.5142081 -6.5119926 -6.5119882 -6.5116583 -6.5116564 -6.5045702 -6.5045595 -6.5044998 -6.5044923 -5.7618481 -5.7618480 -3.3048995 -3.3048984 -3.2771193 -3.2771189 -3.2564106 -3.2564098 -1.5118167 -1.5117251 -1.5107668 -1.5106415 -1.5076628 -1.5075385 -1.5051105 -1.5050396 -1.5044863 -1.5043693 -1.5020168 -1.5019134 -1.5012092 -1.5011690 -1.4993716 -1.4993301 -1.4986867 -1.4986157 -1.4966496 -1.4966474 -0.0800654 -0.0638262 0.0322343 0.0403120 0.2134481 0.2213855 0.3491020 0.3579598 0.3979547 0.4148619 0.4332585 0.4509233 0.4617942 0.4683318 0.4927991 0.4978966 0.5458684 0.5540390 0.6475974 0.6496535 0.6626562 0.6761176 0.7442889 0.7497454 0.8753956 0.9130080 0.9547502 0.9756812 1.0244137 1.0630989 1.0996748 1.1168009 1.1508476 1.2267362 1.3636682 1.3820606 1.4654747 1.4862568 1.5641078 1.5969584 1.6189857 1.6677117 1.6784516 1.6986085 1.8007094 1.8119777 1.8480281 1.8876430 1.9224323 1.9453375 1.9627017 1.9805513 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.40909 0.48889 782 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142225 -6.5142203 -6.5142113 -6.5142080 -6.5119930 -6.5119927 -6.5116587 -6.5116567 -6.5045702 -6.5045606 -6.5044990 -6.5044921 -5.7618474 -5.7618474 -3.3049106 -3.3049103 -3.2771186 -3.2771183 -3.2564090 -3.2564087 -1.5118710 -1.5117763 -1.5107249 -1.5106174 -1.5076374 -1.5076090 -1.5051526 -1.5050566 -1.5044585 -1.5043699 -1.5020448 -1.5018960 -1.5011277 -1.5011090 -1.4993278 -1.4993034 -1.4986969 -1.4986252 -1.4966573 -1.4966513 -0.0699892 -0.0641418 0.0329911 0.0369532 0.2116062 0.2187955 0.3481585 0.3554189 0.4000878 0.4165852 0.4313328 0.4496584 0.4618207 0.4678787 0.4929869 0.4983040 0.5468211 0.5526754 0.6479406 0.6498515 0.6625121 0.6762883 0.7427835 0.7448530 0.8824518 0.9103497 0.9594808 0.9664436 1.0239479 1.0779909 1.0929158 1.0984463 1.1580364 1.2161651 1.3694682 1.3819658 1.4635039 1.4818137 1.5646194 1.6006861 1.6312718 1.6553376 1.6740789 1.6951798 1.8023878 1.8132170 1.8538745 1.8818434 1.9249438 1.9456087 1.9662582 1.9799898 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 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1766.524 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.217 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.00000 783 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141018 -6.5140929 -6.5140441 -6.5140430 -6.5119870 -6.5119793 -6.5116742 -6.5116717 -6.5045743 -6.5045731 -6.5045297 -6.5045083 -5.7619164 -5.7619155 -3.3036973 -3.3036940 -3.2772317 -3.2772305 -3.2565129 -3.2565079 -1.5161367 -1.5160373 -1.5101596 -1.5101485 -1.5084447 -1.5082429 -1.5051091 -1.5049677 -1.5034274 -1.5033751 -1.5024014 -1.5023346 -1.5016305 -1.5015746 -1.5014472 -1.5013313 -1.4991000 -1.4989036 -1.4970442 -1.4968337 -0.2714386 -0.2502805 -0.0596703 -0.0533767 0.2102302 0.2273391 0.3479107 0.3826160 0.4516362 0.4759767 0.5002235 0.5026481 0.5071128 0.5097197 0.5398191 0.5418991 0.5500620 0.5521199 0.7309318 0.7512461 0.7969060 0.8199854 0.8312851 0.8450994 1.0440982 1.0468529 1.1307851 1.1420008 1.1584184 1.1709412 1.3353003 1.3508658 1.3807383 1.3886100 1.4130450 1.4186815 1.4363136 1.4763347 1.4918781 1.5067235 1.5710194 1.5935316 1.6101186 1.6157529 1.6461111 1.6655396 1.7232753 1.7603266 1.7614895 1.7835131 1.8117568 1.8220762 1.8350527 1.8752791 1.8824986 1.9309405 1.9544421 1.9828683 1.9957403 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 99 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1781.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.167 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.02222 784 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141008 -6.5140946 -6.5140479 -6.5140439 -6.5119865 -6.5119809 -6.5116733 -6.5116714 -6.5045740 -6.5045732 -6.5045284 -6.5045083 -5.7619160 -5.7619152 -3.3037028 -3.3037000 -3.2772308 -3.2772300 -3.2565116 -3.2565076 -1.5161130 -1.5160299 -1.5101526 -1.5101095 -1.5084834 -1.5082810 -1.5051470 -1.5049817 -1.5034224 -1.5033754 -1.5024151 -1.5023479 -1.5016159 -1.5015920 -1.5014623 -1.5013431 -1.4990971 -1.4988823 -1.4970476 -1.4968390 -0.2709165 -0.2497640 -0.0592439 -0.0529567 0.2107225 0.2278246 0.3483438 0.3829851 0.4513592 0.4754917 0.5002193 0.5026359 0.5069862 0.5095576 0.5399405 0.5419189 0.5500686 0.5521749 0.7309510 0.7511273 0.7966254 0.8155205 0.8300880 0.8423321 1.0377640 1.0405248 1.1310974 1.1421864 1.1647742 1.1773068 1.3358381 1.3467637 1.3825154 1.3881067 1.4066362 1.4147134 1.4300212 1.4845122 1.4959771 1.5178073 1.5583920 1.5998345 1.6093581 1.6163679 1.6533749 1.6668188 1.7217870 1.7456910 1.7628814 1.7856200 1.8017312 1.8367069 1.8408537 1.8718449 1.8878437 1.9249000 1.9604078 1.9909659 1.9988845 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3518.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1208.707 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.04444 785 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141024 -6.5140983 -6.5140526 -6.5140488 -6.5119875 -6.5119847 -6.5116744 -6.5116693 -6.5045748 -6.5045727 -6.5045283 -6.5045095 -5.7619150 -5.7619142 -3.3037199 -3.3037183 -3.2772294 -3.2772286 -3.2565092 -3.2565066 -1.5160449 -1.5159486 -1.5100512 -1.5100268 -1.5085730 -1.5083953 -1.5051656 -1.5050259 -1.5034027 -1.5033431 -1.5024211 -1.5023483 -1.5017050 -1.5016431 -1.5014652 -1.5013959 -1.4991055 -1.4988787 -1.4970930 -1.4968528 -0.2693508 -0.2482150 -0.0579676 -0.0516987 0.2121959 0.2292778 0.3496380 0.3840843 0.4505372 0.4741148 0.4998982 0.5023232 0.5068245 0.5093626 0.5401836 0.5418318 0.5501055 0.5523973 0.7308768 0.7504635 0.7936132 0.8061943 0.8216685 0.8397363 1.0203734 1.0233344 1.1316500 1.1425200 1.1824649 1.1949054 1.3288528 1.3319870 1.3853802 1.3888673 1.3959384 1.4143097 1.4271456 1.4824148 1.5041167 1.5386154 1.5616342 1.5869580 1.6126700 1.6314472 1.6552642 1.6710092 1.7187626 1.7351188 1.7509887 1.7796748 1.8104479 1.8418739 1.8488881 1.8719501 1.9012932 1.9245458 1.9719710 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.020 611.221 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.06667 786 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141088 -6.5141053 -6.5140563 -6.5140538 -6.5119876 -6.5119848 -6.5116750 -6.5116717 -6.5045744 -6.5045732 -6.5045292 -6.5045125 -5.7619134 -5.7619126 -3.3037495 -3.3037479 -3.2772269 -3.2772261 -3.2565071 -3.2565049 -1.5158925 -1.5158468 -1.5098498 -1.5098363 -1.5086592 -1.5084702 -1.5052520 -1.5051184 -1.5033562 -1.5033098 -1.5024525 -1.5023451 -1.5018705 -1.5017038 -1.5015512 -1.5014475 -1.4991577 -1.4988997 -1.4970629 -1.4968489 -0.2667436 -0.2456362 -0.0558467 -0.0496092 0.2146415 0.2316885 0.3517788 0.3858819 0.4492051 0.4720385 0.4984966 0.5012720 0.5069788 0.5098498 0.5402023 0.5412362 0.5502227 0.5529336 0.7301268 0.7479466 0.7810284 0.8005455 0.8082514 0.8406333 0.9953288 0.9987151 1.1318555 1.1426200 1.2080904 1.2198582 1.3043128 1.3131853 1.3744381 1.3891412 1.4042119 1.4157520 1.4364497 1.4759587 1.4992978 1.5531709 1.5872426 1.5881738 1.6141491 1.6343383 1.6511487 1.6755887 1.7163458 1.7198331 1.7507791 1.7871506 1.8126324 1.8394869 1.8502405 1.8792476 1.9211636 1.9397614 1.9872863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3670.617 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1957.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.08889 787 MATRIX SIZE 716 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141185 -6.5141160 -6.5140630 -6.5140623 -6.5119881 -6.5119868 -6.5116773 -6.5116723 -6.5045736 -6.5045727 -6.5045309 -6.5045136 -5.7619112 -5.7619104 -3.3037895 -3.3037882 -3.2772232 -3.2772227 -3.2565032 -3.2565021 -1.5157486 -1.5156624 -1.5095693 -1.5095619 -1.5088032 -1.5086455 -1.5053794 -1.5052916 -1.5033172 -1.5032738 -1.5024814 -1.5023599 -1.5019930 -1.5018460 -1.5016395 -1.5015242 -1.4991428 -1.4989192 -1.4970545 -1.4968653 -0.2630982 -0.2420314 -0.0528924 -0.0467001 0.2180436 0.2350400 0.3547369 0.3883318 0.4474034 0.4694463 0.4958046 0.4990678 0.5077450 0.5111142 0.5393826 0.5397692 0.5505209 0.5539162 0.7265924 0.7406897 0.7656431 0.7883412 0.8061017 0.8429708 0.9657674 0.9696207 1.1310758 1.1420508 1.2343229 1.2435144 1.2835233 1.2921755 1.3565099 1.3875507 1.4108763 1.4125559 1.4498872 1.4803926 1.5003222 1.5551671 1.5847057 1.6120911 1.6226922 1.6324624 1.6547175 1.6767636 1.7083573 1.7132281 1.7602655 1.7978114 1.8144359 1.8335540 1.8635432 1.8841749 1.9497670 1.9523804 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3071.682 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3686.018 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1890.266 Mflops Seclr4(Backtransform (CPU)) : 0.020 623.333 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.11111 788 MATRIX SIZE 717 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141183 -6.5140742 -6.5140696 -6.5119904 -6.5119884 -6.5116766 -6.5116724 -6.5045740 -6.5045715 -6.5045303 -6.5045148 -5.7619084 -5.7619077 -3.3038390 -3.3038380 -3.2772187 -3.2772178 -3.2564991 -3.2564981 -1.5154678 -1.5153413 -1.5092284 -1.5092016 -1.5089967 -1.5087974 -1.5055255 -1.5054234 -1.5032215 -1.5031790 -1.5025069 -1.5023943 -1.5020775 -1.5019637 -1.5017508 -1.5015992 -1.4991571 -1.4989104 -1.4970348 -1.4968957 -0.2584197 -0.2374065 -0.0491204 -0.0429884 0.2223789 0.2393066 0.3584634 0.3913457 0.4451663 0.4664695 0.4920293 0.4956298 0.5090082 0.5126993 0.5363892 0.5378966 0.5510472 0.5552919 0.7153453 0.7280099 0.7547073 0.7805039 0.8081253 0.8461302 0.9339343 0.9381974 1.1282056 1.1400785 1.2303773 1.2435477 1.2931917 1.3000006 1.3336822 1.3773477 1.4058397 1.4142478 1.4586388 1.4959822 1.5100724 1.5558435 1.5769614 1.6055493 1.6214960 1.6464982 1.6746231 1.6801156 1.7100084 1.7140644 1.7668796 1.8041825 1.8192006 1.8412596 1.8828999 1.8926771 1.9538708 1.9800527 1.9963630 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) : 0.1 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 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1229.339 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.13333 789 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141221 -6.5140842 -6.5140780 -6.5119908 -6.5119874 -6.5116735 -6.5116705 -6.5045721 -6.5045667 -6.5045279 -6.5045131 -5.7619051 -5.7619044 -3.3038972 -3.3038967 -3.2772127 -3.2772119 -3.2564933 -3.2564928 -1.5150763 -1.5149832 -1.5091826 -1.5089838 -1.5087919 -1.5087135 -1.5056474 -1.5055279 -1.5031302 -1.5030635 -1.5025324 -1.5024515 -1.5021744 -1.5020487 -1.5018000 -1.5016424 -1.4990667 -1.4988827 -1.4970031 -1.4968473 -0.2527155 -0.2317702 -0.0445531 -0.0384989 0.2276150 0.2444529 0.3628799 0.3947818 0.4424896 0.4631700 0.4872089 0.4908978 0.5103772 0.5142321 0.5316393 0.5346953 0.5517382 0.5568751 0.6980019 0.7108971 0.7507998 0.7790119 0.8111424 0.8498897 0.9013621 0.9060184 1.1213468 1.1352560 1.2085901 1.2240060 1.3047007 1.3242024 1.3313214 1.3570800 1.4054705 1.4171635 1.4656362 1.5005793 1.5173672 1.5561755 1.5835093 1.5911731 1.6240672 1.6452433 1.6803364 1.6938420 1.7259533 1.7349637 1.7735837 1.8087078 1.8244124 1.8588579 1.8944576 1.9132188 1.9529140 1.9873656 1.9901496 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4044.382 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3639.943 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1236.255 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.15556 790 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141300 -6.5140977 -6.5140909 -6.5119912 -6.5119893 -6.5116730 -6.5116710 -6.5045723 -6.5045673 -6.5045284 -6.5045142 -5.7619013 -5.7619007 -3.3039645 -3.3039642 -3.2772066 -3.2772058 -3.2564880 -3.2564877 -1.5147184 -1.5146458 -1.5093827 -1.5091778 -1.5083188 -1.5082723 -1.5058135 -1.5056804 -1.5031297 -1.5030497 -1.5025506 -1.5025319 -1.5022933 -1.5021841 -1.5018210 -1.5017038 -1.4990542 -1.4988679 -1.4970328 -1.4968409 -0.2459956 -0.2251340 -0.0392219 -0.0332656 0.2337064 0.2504268 0.3678553 0.3983690 0.4393110 0.4594742 0.4811185 0.4846145 0.5113354 0.5153555 0.5256292 0.5299988 0.5524660 0.5584390 0.6809829 0.6926367 0.7509069 0.7802507 0.8147606 0.8539749 0.8692081 0.8744722 1.1084911 1.1251533 1.1903729 1.2059703 1.2785771 1.3226510 1.3540113 1.3658215 1.4079349 1.4217434 1.4761732 1.4925253 1.5146127 1.5531793 1.5766842 1.5975688 1.6382752 1.6475551 1.6821772 1.6997505 1.7460333 1.7658959 1.7908819 1.8147513 1.8311768 1.8709298 1.9069970 1.9233877 1.9572214 1.9824295 1.9999996 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)) : 0.040 3020.559 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4027.412 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 1789.961 Mflops Seclr4(Backtransform (CPU)) : 0.010 1220.086 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.17778 791 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141377 -6.5141375 -6.5141066 -6.5141061 -6.5119909 -6.5119890 -6.5116719 -6.5116697 -6.5045712 -6.5045658 -6.5045260 -6.5045133 -5.7618972 -5.7618965 -3.3040384 -3.3040377 -3.2771995 -3.2771989 -3.2564819 -3.2564816 -1.5143422 -1.5142771 -1.5095683 -1.5093878 -1.5077737 -1.5077543 -1.5059729 -1.5058471 -1.5032051 -1.5031084 -1.5025863 -1.5025353 -1.5023322 -1.5022791 -1.5017964 -1.5016924 -1.4990296 -1.4988479 -1.4970128 -1.4968213 -0.2382727 -0.2175130 -0.0331680 -0.0273341 0.2405909 0.2571590 0.3731516 0.4015775 0.4355049 0.4550738 0.4734386 0.4766021 0.5107647 0.5154526 0.5200575 0.5244252 0.5531059 0.5598263 0.6670820 0.6766789 0.7523090 0.7817198 0.8186664 0.8386639 0.8445603 0.8588428 1.0896910 1.1084362 1.1786802 1.1925153 1.2532983 1.2962617 1.3600835 1.3900531 1.4115284 1.4288492 1.4846319 1.4970975 1.5084900 1.5425808 1.5722296 1.5928040 1.6517544 1.6730225 1.6921586 1.7053112 1.7607267 1.7923902 1.8106925 1.8240642 1.8437021 1.8805896 1.9139498 1.9241929 1.9630644 1.9935699 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1925.035 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.20000 792 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141460 -6.5141444 -6.5141153 -6.5141139 -6.5119905 -6.5119893 -6.5116710 -6.5116688 -6.5045718 -6.5045643 -6.5045240 -6.5045133 -5.7618928 -5.7618921 -3.3041169 -3.3041165 -3.2771920 -3.2771916 -3.2564756 -3.2564753 -1.5139484 -1.5138860 -1.5097728 -1.5095929 -1.5071645 -1.5071524 -1.5061141 -1.5060029 -1.5033347 -1.5032337 -1.5027425 -1.5026119 -1.5022810 -1.5022439 -1.5017394 -1.5016477 -1.4990167 -1.4988250 -1.4969923 -1.4968089 -0.2295639 -0.2089275 -0.0264479 -0.0207662 0.2481791 0.2645466 0.3782352 0.4032178 0.4308039 0.4492173 0.4647157 0.4674007 0.5071122 0.5127321 0.5173765 0.5202730 0.5535555 0.5609172 0.6569822 0.6644230 0.7532755 0.7795027 0.8104093 0.8198778 0.8251420 0.8628730 1.0674281 1.0874877 1.1697981 1.1812389 1.2323647 1.2700255 1.3503415 1.3944241 1.4166595 1.4336868 1.4819332 1.5065731 1.5241002 1.5411255 1.5668668 1.5890109 1.6608257 1.6928498 1.7117842 1.7181656 1.7817886 1.8049641 1.8178462 1.8297506 1.8666501 1.9012616 1.9178513 1.9296482 1.9655809 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1835.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.22222 793 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141539 -6.5141519 -6.5141237 -6.5141220 -6.5119903 -6.5119891 -6.5116703 -6.5116668 -6.5045715 -6.5045626 -6.5045214 -6.5045122 -5.7618882 -5.7618874 -3.3041990 -3.3041981 -3.2771842 -3.2771836 -3.2564686 -3.2564684 -1.5135385 -1.5134877 -1.5099691 -1.5098239 -1.5065642 -1.5065442 -1.5062083 -1.5061361 -1.5034964 -1.5034100 -1.5029048 -1.5027709 -1.5021840 -1.5021202 -1.5016382 -1.5015509 -1.4989877 -1.4988029 -1.4969677 -1.4967900 -0.2198915 -0.1994037 -0.0191370 -0.0136440 0.2563331 0.2724274 0.3816641 0.4008519 0.4247059 0.4423783 0.4571817 0.4584491 0.5021583 0.5072156 0.5160615 0.5183517 0.5537463 0.5616299 0.6503518 0.6559552 0.7503785 0.7664361 0.7897919 0.8105399 0.8287716 0.8663989 1.0444826 1.0658113 1.1562979 1.1709220 1.2178532 1.2471596 1.3325824 1.3827214 1.4168897 1.4357894 1.4758991 1.5022771 1.5316718 1.5678772 1.5782999 1.5966364 1.6677817 1.6973665 1.7194772 1.7457112 1.8080985 1.8151442 1.8173629 1.8363038 1.8831100 1.9170706 1.9380714 1.9474795 1.9702418 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3533.932 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1884.764 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.24444 794 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141616 -6.5141588 -6.5141332 -6.5141330 -6.5119894 -6.5119882 -6.5116664 -6.5116634 -6.5045674 -6.5045616 -6.5045141 -6.5045101 -5.7618833 -5.7618827 -3.3042828 -3.3042823 -3.2771760 -3.2771752 -3.2564612 -3.2564605 -1.5131426 -1.5130798 -1.5101921 -1.5100298 -1.5065018 -1.5063901 -1.5058201 -1.5058114 -1.5036788 -1.5035665 -1.5030717 -1.5029168 -1.5020940 -1.5020131 -1.5014745 -1.5013708 -1.4989561 -1.4987251 -1.4968729 -1.4967709 -0.2092847 -0.1889770 -0.0113385 -0.0060778 0.2648196 0.2805221 0.3794949 0.3920420 0.4185387 0.4386999 0.4503199 0.4526667 0.4975401 0.5015495 0.5141434 0.5163344 0.5536480 0.5619277 0.6464399 0.6506554 0.7382356 0.7459471 0.7813330 0.8103943 0.8336284 0.8686109 1.0229107 1.0459185 1.1365589 1.1592195 1.2076185 1.2302975 1.3130439 1.3624813 1.4105844 1.4369370 1.4671751 1.4954981 1.5269397 1.5944202 1.6050433 1.6259231 1.6764392 1.6963330 1.7209995 1.7595072 1.8049766 1.8296287 1.8461930 1.8566251 1.8891189 1.9246797 1.9549632 1.9649778 1.9824130 1.9988452 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3926.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 1812.273 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.26667 795 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141714 -6.5141610 -6.5141465 -6.5141439 -6.5119898 -6.5119891 -6.5116658 -6.5116637 -6.5045666 -6.5045622 -6.5045126 -6.5045099 -5.7618785 -5.7618779 -3.3043676 -3.3043670 -3.2771683 -3.2771674 -3.2564545 -3.2564538 -1.5127127 -1.5126860 -1.5104161 -1.5102798 -1.5066877 -1.5065302 -1.5052343 -1.5052052 -1.5038581 -1.5037778 -1.5032911 -1.5030858 -1.5020318 -1.5019858 -1.5012875 -1.5011560 -1.4989303 -1.4987133 -1.4968606 -1.4967116 -0.1977821 -0.1776944 -0.0031912 0.0017844 0.2731841 0.2882683 0.3679089 0.3776671 0.4178021 0.4369699 0.4465861 0.4488573 0.4933650 0.4964956 0.5109438 0.5133144 0.5532475 0.5618183 0.6444735 0.6476776 0.7206748 0.7256266 0.7817429 0.8121851 0.8388986 0.8688093 1.0042209 1.0295310 1.1147116 1.1429455 1.1975294 1.2196202 1.2956674 1.3393388 1.3974877 1.4335225 1.4621568 1.4873020 1.5299318 1.6037582 1.6362353 1.6600919 1.6942900 1.6952464 1.7205735 1.7613188 1.8027127 1.8386566 1.8737659 1.8871017 1.8994114 1.9311754 1.9576488 1.9626256 1.9772863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.020 595.251 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.28889 796 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141759 -6.5141734 -6.5141582 -6.5141576 -6.5119900 -6.5119885 -6.5116659 -6.5116627 -6.5045667 -6.5045620 -6.5045109 -6.5045078 -5.7618738 -5.7618733 -3.3044513 -3.3044508 -3.2771605 -3.2771597 -3.2564476 -3.2564470 -1.5123708 -1.5123203 -1.5106271 -1.5104973 -1.5068558 -1.5067504 -1.5046269 -1.5046151 -1.5040587 -1.5039857 -1.5034668 -1.5033101 -1.5019755 -1.5019317 -1.5010430 -1.5009523 -1.4988964 -1.4986891 -1.4968445 -1.4967070 -0.1854353 -0.1656207 0.0051130 0.0097440 0.2803584 0.2943361 0.3515352 0.3612868 0.4212919 0.4336636 0.4441714 0.4490695 0.4893246 0.4919125 0.5064365 0.5091767 0.5526098 0.5613626 0.6438114 0.6462353 0.7039580 0.7081328 0.7848429 0.8124280 0.8448178 0.8667744 0.9895415 1.0177169 1.0934282 1.1232861 1.1850825 1.2113207 1.2829598 1.3159756 1.3814200 1.4206148 1.4629243 1.4848436 1.5380433 1.6100985 1.6494631 1.6651212 1.7080500 1.7222037 1.7372650 1.7631161 1.8036258 1.8418685 1.8869892 1.9054614 1.9120766 1.9506673 1.9581600 1.9632754 1.9797435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.31111 797 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141876 -6.5141787 -6.5141672 -6.5141643 -6.5119890 -6.5119871 -6.5116649 -6.5116608 -6.5045649 -6.5045602 -6.5045084 -6.5045056 -5.7618692 -5.7618686 -3.3045325 -3.3045306 -3.2771526 -3.2771521 -3.2564409 -3.2564399 -1.5120484 -1.5120304 -1.5108141 -1.5106837 -1.5070134 -1.5069108 -1.5042521 -1.5041584 -1.5040315 -1.5040123 -1.5036262 -1.5034685 -1.5019121 -1.5018680 -1.5007762 -1.5007211 -1.4988596 -1.4986628 -1.4968176 -1.4966801 -0.1723142 -0.1528428 0.0133074 0.0175428 0.2834993 0.2955388 0.3375620 0.3482296 0.4236742 0.4307391 0.4418458 0.4520273 0.4848485 0.4873583 0.5013118 0.5044115 0.5518256 0.5606755 0.6439726 0.6457211 0.6902039 0.6942865 0.7879091 0.8094849 0.8508417 0.8640551 0.9794112 1.0104926 1.0743319 1.1029280 1.1692551 1.2016131 1.2753174 1.2933056 1.3669961 1.4017103 1.4676264 1.4871713 1.5483327 1.6120367 1.6516710 1.6529939 1.7111142 1.7475039 1.7706148 1.7848019 1.8066385 1.8408510 1.8877825 1.9083217 1.9205931 1.9555351 1.9692333 1.9845460 1.9996445 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.33333 798 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141914 -6.5141895 -6.5141712 -6.5141706 -6.5119918 -6.5119873 -6.5116625 -6.5116602 -6.5045634 -6.5045588 -6.5045071 -6.5045036 -5.7618648 -5.7618643 -3.3046079 -3.3046070 -3.2771459 -3.2771453 -3.2564345 -3.2564333 -1.5117695 -1.5117386 -1.5109984 -1.5108772 -1.5071565 -1.5070594 -1.5044052 -1.5043318 -1.5038602 -1.5037819 -1.5033454 -1.5033050 -1.5019048 -1.5017914 -1.5004886 -1.5004832 -1.4988258 -1.4986709 -1.4967868 -1.4966684 -0.1585125 -0.1394841 0.0210193 0.0248516 0.2777852 0.2881540 0.3320778 0.3442637 0.4208050 0.4283586 0.4432164 0.4546630 0.4791358 0.4824623 0.4969051 0.5001259 0.5509898 0.5598891 0.6445669 0.6457290 0.6798512 0.6841390 0.7889181 0.8031009 0.8532773 0.8664039 0.9733957 1.0064738 1.0587531 1.0842621 1.1508284 1.1887280 1.2696035 1.2722988 1.3571478 1.3824225 1.4737746 1.4910016 1.5595073 1.6080421 1.6349088 1.6570986 1.7129191 1.7500524 1.8041220 1.8126200 1.8195644 1.8390636 1.8893608 1.9072247 1.9298455 1.9592304 1.9806834 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.35556 799 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141981 -6.5141976 -6.5141789 -6.5141780 -6.5119919 -6.5119867 -6.5116620 -6.5116603 -6.5045636 -6.5045591 -6.5045055 -6.5045014 -5.7618607 -5.7618604 -3.3046782 -3.3046776 -3.2771394 -3.2771389 -3.2564288 -3.2564281 -1.5115655 -1.5114896 -1.5111354 -1.5109977 -1.5073008 -1.5072193 -1.5045736 -1.5044934 -1.5040041 -1.5039186 -1.5028354 -1.5027921 -1.5018989 -1.5017548 -1.5002501 -1.5002322 -1.4987932 -1.4986624 -1.4967247 -1.4966677 -0.1441641 -0.1257221 0.0277306 0.0312856 0.2644584 0.2740611 0.3352270 0.3477975 0.4156579 0.4231332 0.4476943 0.4557117 0.4723556 0.4774310 0.4941313 0.4973351 0.5502218 0.5591328 0.6452669 0.6460520 0.6726312 0.6772896 0.7859403 0.7941678 0.8537287 0.8746881 0.9698967 1.0032349 1.0474723 1.0700437 1.1316084 1.1727733 1.2482434 1.2667444 1.3526886 1.3665976 1.4799372 1.4941748 1.5702296 1.6014365 1.6182217 1.6636448 1.7143022 1.7462035 1.8122249 1.8231220 1.8331189 1.8547445 1.9006561 1.9174555 1.9397087 1.9707077 1.9897699 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3459.484 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.37778 800 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142042 -6.5142015 -6.5141862 -6.5141848 -6.5119900 -6.5119880 -6.5116611 -6.5116587 -6.5045641 -6.5045577 -6.5045025 -6.5044980 -5.7618572 -5.7618568 -3.3047413 -3.3047406 -3.2771339 -3.2771336 -3.2564235 -3.2564222 -1.5115085 -1.5113092 -1.5112068 -1.5110461 -1.5074039 -1.5073204 -1.5047079 -1.5046464 -1.5041195 -1.5040173 -1.5023970 -1.5023865 -1.5018142 -1.5017076 -1.5000121 -1.4999803 -1.4987871 -1.4986135 -1.4967204 -1.4966530 -0.1294584 -0.1118192 0.0327903 0.0364269 0.2494884 0.2581766 0.3420122 0.3536080 0.4101473 0.4161276 0.4519916 0.4543273 0.4661494 0.4732224 0.4929293 0.4960960 0.5496479 0.5585012 0.6457959 0.6466705 0.6679561 0.6730986 0.7785301 0.7840802 0.8574125 0.8846462 0.9666608 0.9985604 1.0403115 1.0629659 1.1137661 1.1550252 1.2253654 1.2590741 1.3517376 1.3582199 1.4847664 1.4950931 1.5773802 1.5962233 1.6066934 1.6707375 1.7140505 1.7388143 1.8138683 1.8172164 1.8428727 1.8634166 1.9228286 1.9377110 1.9511419 1.9838688 1.9975584 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)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.40000 801 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142075 -6.5142050 -6.5141954 -6.5141939 -6.5119909 -6.5119878 -6.5116597 -6.5116588 -6.5045646 -6.5045585 -6.5045008 -6.5044943 -5.7618540 -5.7618538 -3.3047956 -3.3047952 -3.2771288 -3.2771285 -3.2564188 -3.2564176 -1.5115717 -1.5114379 -1.5110471 -1.5109466 -1.5075259 -1.5074448 -1.5048426 -1.5047828 -1.5042347 -1.5041376 -1.5020670 -1.5020443 -1.5017485 -1.5016494 -1.4997724 -1.4997109 -1.4987612 -1.4986058 -1.4966964 -1.4966537 -0.1146729 -0.0981753 0.0356085 0.0398066 0.2361300 0.2435590 0.3488842 0.3584584 0.4054061 0.4092688 0.4504291 0.4539797 0.4626575 0.4704262 0.4928517 0.4958217 0.5494307 0.5580348 0.6462538 0.6473890 0.6651646 0.6708562 0.7686739 0.7736963 0.8645070 0.8947941 0.9623875 0.9910782 1.0387728 1.0605214 1.1006518 1.1371670 1.2023522 1.2466358 1.3513079 1.3599252 1.4861056 1.4933653 1.5788015 1.5879621 1.6112555 1.6764781 1.7115167 1.7289688 1.8107364 1.8142541 1.8476078 1.8680570 1.9393143 1.9519769 1.9622547 1.9862946 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)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.42222 802 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142132 -6.5142109 -6.5142007 -6.5141994 -6.5119909 -6.5119869 -6.5116585 -6.5116579 -6.5045659 -6.5045592 -6.5044993 -6.5044919 -5.7618514 -5.7618513 -3.3048409 -3.3048404 -3.2771246 -3.2771243 -3.2564148 -3.2564141 -1.5116275 -1.5115600 -1.5109170 -1.5108340 -1.5075830 -1.5075157 -1.5049487 -1.5049173 -1.5043071 -1.5042395 -1.5019576 -1.5018859 -1.5015476 -1.5014939 -1.4995864 -1.4995423 -1.4987255 -1.4986014 -1.4966771 -1.4966507 -0.1002288 -0.0854188 0.0360182 0.0409626 0.2257011 0.2317126 0.3533673 0.3604499 0.4016085 0.4062907 0.4456366 0.4522732 0.4626067 0.4686416 0.4933117 0.4959841 0.5497130 0.5576940 0.6467568 0.6480161 0.6636562 0.6699222 0.7588711 0.7636075 0.8737653 0.9041212 0.9577468 0.9812083 1.0438627 1.0554880 1.0962139 1.1217579 1.1797063 1.2304783 1.3544518 1.3656801 1.4817864 1.4902947 1.5767387 1.5850504 1.6229965 1.6792598 1.7073267 1.7178896 1.8063178 1.8129679 1.8520948 1.8738241 1.9440080 1.9576831 1.9630260 1.9904386 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1905.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.44444 803 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142159 -6.5142137 -6.5142042 -6.5142021 -6.5119916 -6.5119875 -6.5116586 -6.5116553 -6.5045672 -6.5045613 -6.5044974 -6.5044912 -5.7618494 -5.7618493 -3.3048750 -3.3048747 -3.2771217 -3.2771209 -3.2564119 -3.2564111 -1.5116976 -1.5116486 -1.5108163 -1.5107431 -1.5075924 -1.5074912 -1.5050524 -1.5050091 -1.5043814 -1.5042798 -1.5019736 -1.5018834 -1.5013286 -1.5012959 -1.4994535 -1.4994168 -1.4986861 -1.4985960 -1.4966663 -1.4966445 -0.0867774 -0.0745340 0.0345720 0.0397937 0.2185157 0.2232800 0.3540084 0.3594187 0.4003549 0.4078964 0.4409954 0.4493243 0.4633312 0.4674502 0.4937254 0.4963098 0.5505257 0.5573616 0.6472991 0.6484969 0.6629531 0.6697692 0.7506766 0.7546905 0.8839101 0.9114489 0.9541384 0.9710128 1.0466085 1.0539718 1.0939219 1.1160692 1.1580150 1.2128095 1.3605442 1.3720384 1.4744471 1.4851458 1.5749659 1.5878872 1.6360914 1.6784423 1.7024327 1.7069643 1.8031774 1.8121973 1.8573676 1.8806282 1.9351398 1.9587221 1.9666218 1.9926665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1829.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.46667 804 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142201 -6.5142168 -6.5142080 -6.5142050 -6.5119913 -6.5119869 -6.5116574 -6.5116550 -6.5045688 -6.5045620 -6.5044956 -6.5044883 -5.7618480 -5.7618479 -3.3048986 -3.3048982 -3.2771194 -3.2771189 -3.2564094 -3.2564088 -1.5117716 -1.5117263 -1.5107523 -1.5106809 -1.5075819 -1.5075358 -1.5051134 -1.5050755 -1.5044186 -1.5043438 -1.5019974 -1.5018955 -1.5011798 -1.5011304 -1.4993435 -1.4993287 -1.4986696 -1.4985621 -1.4966478 -1.4966315 -0.0753257 -0.0669534 0.0326347 0.0369553 0.2142340 0.2182039 0.3523410 0.3567328 0.4022568 0.4110573 0.4371511 0.4465427 0.4636290 0.4667747 0.4938691 0.4966144 0.5516767 0.5569178 0.6477833 0.6488089 0.6626837 0.6699639 0.7450526 0.7477907 0.8935127 0.9156069 0.9524675 0.9622622 1.0395877 1.0641712 1.0878744 1.1229765 1.1384489 1.1960141 1.3674444 1.3770543 1.4678220 1.4786564 1.5755844 1.5916211 1.6487645 1.6754178 1.6951044 1.6996308 1.8019932 1.8113599 1.8632564 1.8864054 1.9256116 1.9526733 1.9732526 1.9929685 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3827.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1837.185 Mflops Seclr4(Backtransform (CPU)) : 0.020 565.111 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.45455 0.48889 805 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142229 -6.5142199 -6.5142130 -6.5142070 -6.5119896 -6.5119875 -6.5116576 -6.5116561 -6.5045684 -6.5045624 -6.5044940 -6.5044895 -5.7618474 -5.7618472 -3.3049110 -3.3049100 -3.2771182 -3.2771176 -3.2564083 -3.2564078 -1.5118262 -1.5117497 -1.5107139 -1.5106670 -1.5076333 -1.5075983 -1.5051448 -1.5051004 -1.5044249 -1.5044073 -1.5019806 -1.5018839 -1.5011039 -1.5010717 -1.4992985 -1.4992874 -1.4986588 -1.4985755 -1.4966378 -1.4966335 -0.0673144 -0.0642693 0.0318787 0.0339956 0.2122875 0.2159314 0.3509343 0.3545575 0.4045504 0.4132752 0.4348602 0.4447184 0.4636108 0.4665317 0.4938724 0.4967690 0.5526543 0.5564471 0.6480865 0.6489494 0.6626080 0.6701591 0.7425830 0.7436338 0.9002157 0.9165536 0.9529839 0.9561647 1.0359142 1.0684374 1.0891407 1.1219326 1.1328628 1.1840219 1.3726615 1.3792147 1.4642573 1.4738362 1.5767265 1.5940395 1.6586820 1.6724175 1.6878527 1.6962915 1.8021951 1.8104230 1.8680922 1.8886035 1.9210308 1.9470738 1.9789894 1.9893335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4324.355 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1207.370 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.00000 806 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140917 -6.5140917 -6.5140439 -6.5140439 -6.5119852 -6.5119852 -6.5116723 -6.5116723 -6.5045751 -6.5045751 -6.5045184 -6.5045184 -5.7619159 -5.7619159 -3.3036944 -3.3036944 -3.2772310 -3.2772310 -3.2565093 -3.2565093 -1.5161055 -1.5161055 -1.5101790 -1.5101790 -1.5083507 -1.5083507 -1.5050175 -1.5050175 -1.5034281 -1.5034281 -1.5024330 -1.5024330 -1.5015022 -1.5015022 -1.5013814 -1.5013814 -1.4989914 -1.4989914 -1.4969579 -1.4969579 -0.2612668 -0.2612668 -0.0562486 -0.0562486 0.2182899 0.2182899 0.3655572 0.3655572 0.4644297 0.4644297 0.5014298 0.5014298 0.5084055 0.5084055 0.5410135 0.5410135 0.5508760 0.5508760 0.7405254 0.7405254 0.8128750 0.8128750 0.8322439 0.8322439 1.0456333 1.0456333 1.1354682 1.1354682 1.1642030 1.1642030 1.3431284 1.3431284 1.3865505 1.3865505 1.4274366 1.4274366 1.4487023 1.4487023 1.4951738 1.4951738 1.5924991 1.5924991 1.6141977 1.6141977 1.6424838 1.6424838 1.7523225 1.7523225 1.7853321 1.7853321 1.7985451 1.7985451 1.8520822 1.8520822 1.9066347 1.9066347 1.9646643 1.9646643 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2039.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1221.168 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.02222 807 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140977 -6.5140977 -6.5140476 -6.5140476 -6.5119841 -6.5119841 -6.5116730 -6.5116730 -6.5045742 -6.5045742 -6.5045187 -6.5045187 -5.7619156 -5.7619156 -3.3037015 -3.3037015 -3.2772306 -3.2772306 -3.2565092 -3.2565092 -1.5161009 -1.5161009 -1.5101586 -1.5101586 -1.5084130 -1.5084130 -1.5050633 -1.5050633 -1.5034140 -1.5034140 -1.5023881 -1.5023881 -1.5015903 -1.5015903 -1.5014184 -1.5014184 -1.4990035 -1.4990035 -1.4969513 -1.4969513 -0.2607473 -0.2607473 -0.0558257 -0.0558257 0.2187783 0.2187783 0.3659599 0.3659599 0.4640614 0.4640614 0.5014156 0.5014156 0.5082262 0.5082262 0.5410917 0.5410917 0.5508924 0.5508924 0.7405059 0.7405059 0.8119051 0.8119051 0.8288355 0.8288355 1.0393136 1.0393136 1.1356812 1.1356812 1.1706017 1.1706017 1.3417019 1.3417019 1.3870919 1.3870919 1.4172486 1.4172486 1.4506803 1.4506803 1.5072424 1.5072424 1.5782288 1.5782288 1.6271011 1.6271011 1.6450509 1.6450509 1.7462573 1.7462573 1.7724079 1.7724079 1.8128714 1.8128714 1.8556162 1.8556162 1.9040727 1.9040727 1.9711238 1.9711238 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2039.976 Mflops Seclr4(Backtransform (CPU)) : 0.010 1221.168 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.04444 808 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141011 -6.5141011 -6.5140496 -6.5140496 -6.5119838 -6.5119838 -6.5116737 -6.5116737 -6.5045735 -6.5045735 -6.5045211 -6.5045211 -5.7619147 -5.7619147 -3.3037196 -3.3037196 -3.2772291 -3.2772291 -3.2565085 -3.2565085 -1.5160021 -1.5160021 -1.5100277 -1.5100277 -1.5084551 -1.5084551 -1.5050929 -1.5050929 -1.5033775 -1.5033775 -1.5023886 -1.5023886 -1.5016864 -1.5016864 -1.5014434 -1.5014434 -1.4990251 -1.4990251 -1.4969509 -1.4969509 -0.2591894 -0.2591894 -0.0545587 -0.0545587 0.2202405 0.2202405 0.3671633 0.3671633 0.4629960 0.4629960 0.5011213 0.5011213 0.5079916 0.5079916 0.5411919 0.5411919 0.5509740 0.5509740 0.7402650 0.7402650 0.8056633 0.8056633 0.8232820 0.8232820 1.0220535 1.0220535 1.1360757 1.1360757 1.1883359 1.1883359 1.3308022 1.3308022 1.3904284 1.3904284 1.4070559 1.4070559 1.4506055 1.4506055 1.5259266 1.5259266 1.5692353 1.5692353 1.6330249 1.6330249 1.6551778 1.6551778 1.7293864 1.7293864 1.7703596 1.7703596 1.8197890 1.8197890 1.8606260 1.8606260 1.9109051 1.9109051 1.9826978 1.9826978 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2057.362 Mflops Seclr4(Backtransform (CPU)) : 0.010 1228.097 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.06667 809 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141043 -6.5141043 -6.5140547 -6.5140547 -6.5119861 -6.5119861 -6.5116732 -6.5116732 -6.5045723 -6.5045723 -6.5045207 -6.5045207 -5.7619130 -5.7619130 -3.3037482 -3.3037482 -3.2772265 -3.2772265 -3.2565053 -3.2565053 -1.5158454 -1.5158454 -1.5098345 -1.5098345 -1.5085739 -1.5085739 -1.5051737 -1.5051737 -1.5033219 -1.5033219 -1.5023684 -1.5023684 -1.5017839 -1.5017839 -1.5014787 -1.5014787 -1.4990249 -1.4990249 -1.4969702 -1.4969702 -0.2565951 -0.2565951 -0.0524543 -0.0524543 0.2226669 0.2226669 0.3691473 0.3691473 0.4613220 0.4613220 0.4998834 0.4998834 0.5083110 0.5083110 0.5409469 0.5409469 0.5512407 0.5512407 0.7389902 0.7389902 0.7909542 0.7909542 0.8222851 0.8222851 0.9972467 0.9972467 1.1362186 1.1362186 1.2137433 1.2137433 1.3084903 1.3084903 1.3900387 1.3900387 1.4064376 1.4064376 1.4542894 1.4542894 1.5265720 1.5265720 1.5872632 1.5872632 1.6308823 1.6308823 1.6582684 1.6582684 1.7188794 1.7188794 1.7766675 1.7766675 1.8183448 1.8183448 1.8618715 1.8618715 1.9347490 1.9347490 1.9924124 1.9924124 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4078.463 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2127.894 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.08889 810 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141176 -6.5141176 -6.5140628 -6.5140628 -6.5119881 -6.5119881 -6.5116755 -6.5116755 -6.5045726 -6.5045726 -6.5045226 -6.5045226 -5.7619109 -5.7619109 -3.3037888 -3.3037888 -3.2772231 -3.2772231 -3.2565025 -3.2565025 -1.5157068 -1.5157068 -1.5095640 -1.5095640 -1.5087427 -1.5087427 -1.5053485 -1.5053485 -1.5032944 -1.5032944 -1.5024038 -1.5024038 -1.5019181 -1.5019181 -1.5015773 -1.5015773 -1.4990505 -1.4990505 -1.4969688 -1.4969688 -0.2529684 -0.2529684 -0.0495237 -0.0495237 0.2260407 0.2260407 0.3718683 0.3718683 0.4591421 0.4591421 0.4973768 0.4973768 0.5093623 0.5093623 0.5398384 0.5398384 0.5517988 0.5517988 0.7342001 0.7342001 0.7750879 0.7750879 0.8238730 0.8238730 0.9679313 0.9679313 1.1355774 1.1355774 1.2390062 1.2390062 1.2871040 1.2871040 1.3782235 1.3782235 1.4072561 1.4072561 1.4692487 1.4692487 1.5239699 1.5239699 1.5999063 1.5999063 1.6353864 1.6353864 1.6556983 1.6556983 1.7158496 1.7158496 1.7834501 1.7834501 1.8214446 1.8214446 1.8666050 1.8666050 1.9599844 1.9599844 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2718.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.11111 811 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141182 -6.5141182 -6.5140680 -6.5140680 -6.5119883 -6.5119883 -6.5116760 -6.5116760 -6.5045724 -6.5045724 -6.5045241 -6.5045241 -5.7619081 -5.7619081 -3.3038379 -3.3038379 -3.2772185 -3.2772185 -3.2564985 -3.2564985 -1.5153880 -1.5153880 -1.5091783 -1.5091783 -1.5088673 -1.5088673 -1.5054666 -1.5054666 -1.5032028 -1.5032028 -1.5024487 -1.5024487 -1.5020076 -1.5020076 -1.5016589 -1.5016589 -1.4990438 -1.4990438 -1.4969581 -1.4969581 -0.2483147 -0.2483147 -0.0457832 -0.0457832 0.2303382 0.2303382 0.3752616 0.3752616 0.4565404 0.4565404 0.4937382 0.4937382 0.5108217 0.5108217 0.5374248 0.5374248 0.5526770 0.5526770 0.7220417 0.7220417 0.7658018 0.7658018 0.8266124 0.8266124 0.9363075 0.9363075 1.1332202 1.1332202 1.2364917 1.2364917 1.2965381 1.2965381 1.3571957 1.3571957 1.4084039 1.4084039 1.4867728 1.4867728 1.5267168 1.5267168 1.5896922 1.5896922 1.6396671 1.6396671 1.6710066 1.6710066 1.7171491 1.7171491 1.7860047 1.7860047 1.8332584 1.8332584 1.8788673 1.8788673 1.9723635 1.9723635 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 718 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 718 4 allocate phsc 0.0 MB dimensions 718 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6169.104 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5287.803 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2903.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.13333 812 MATRIX SIZE 718 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141238 -6.5141238 -6.5140808 -6.5140808 -6.5119909 -6.5119909 -6.5116757 -6.5116757 -6.5045728 -6.5045728 -6.5045248 -6.5045248 -5.7619048 -5.7619048 -3.3038973 -3.3038973 -3.2772131 -3.2772131 -3.2564941 -3.2564941 -1.5150617 -1.5150617 -1.5091025 -1.5091025 -1.5087414 -1.5087414 -1.5056144 -1.5056144 -1.5031269 -1.5031269 -1.5025144 -1.5025144 -1.5021307 -1.5021307 -1.5017364 -1.5017364 -1.4990308 -1.4990308 -1.4969891 -1.4969891 -0.2426419 -0.2426419 -0.0412564 -0.0412564 0.2355240 0.2355240 0.3792143 0.3792143 0.4535472 0.4535472 0.4889416 0.4889416 0.5122938 0.5122938 0.5334357 0.5334357 0.5537410 0.5537410 0.7043962 0.7043962 0.7634952 0.7634952 0.8300913 0.8300913 0.9039182 0.9039182 1.1274463 1.1274463 1.2155566 1.2155566 1.3207722 1.3207722 1.3385754 1.3385754 1.4108607 1.4108607 1.4964006 1.4964006 1.5284219 1.5284219 1.5844930 1.5844930 1.6371349 1.6371349 1.6837278 1.6837278 1.7352151 1.7352151 1.7894140 1.7894140 1.8440332 1.8440332 1.8982087 1.8982087 1.9715769 1.9715769 1.9990320 1.9990320 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6117.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5243.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3058.847 Mflops Seclr4(Backtransform (CPU)) : 0.010 1230.374 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.15556 813 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141305 -6.5141305 -6.5140926 -6.5140926 -6.5119907 -6.5119907 -6.5116737 -6.5116737 -6.5045719 -6.5045719 -6.5045235 -6.5045235 -5.7619010 -5.7619010 -3.3039643 -3.3039643 -3.2772066 -3.2772066 -3.2564886 -3.2564886 -1.5146918 -1.5146918 -1.5092721 -1.5092721 -1.5082937 -1.5082937 -1.5057432 -1.5057432 -1.5031071 -1.5031071 -1.5025496 -1.5025496 -1.5022490 -1.5022490 -1.5017736 -1.5017736 -1.4990114 -1.4990114 -1.4969685 -1.4969685 -0.2359604 -0.2359604 -0.0359758 -0.0359758 0.2415511 0.2415511 0.3835345 0.3835345 0.4501311 0.4501311 0.4827513 0.4827513 0.5133672 0.5133672 0.5280156 0.5280156 0.5548225 0.5548225 0.6866566 0.6866566 0.7643119 0.7643119 0.8340720 0.8340720 0.8720070 0.8720070 1.1160270 1.1160270 1.1974496 1.1974496 1.3001248 1.3001248 1.3615803 1.3615803 1.4148104 1.4148104 1.4981536 1.4981536 1.5253908 1.5253908 1.5815549 1.5815549 1.6469569 1.6469569 1.6871117 1.6871117 1.7627616 1.7627616 1.7990811 1.7990811 1.8519281 1.8519281 1.9129165 1.9129165 1.9737374 1.9737374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3235.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.50000 0.17778 814 MATRIX SIZE 714 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141376 -6.5141064 -6.5141064 -6.5119907 -6.5119907 -6.5116712 -6.5116712 -6.5045684 -6.5045684 -6.5045208 -6.5045208 -5.7618969 -5.7618969 -3.3040380 -3.3040380 -3.2771993 -3.2771993 -3.2564818 -3.2564818 -1.5143145 -1.5143145 -1.5094802 -1.5094802 -1.5077714 -1.5077714 -1.5059091 -1.5059091 -1.5031571 -1.5031571 -1.5025543 -1.5025543 -1.5023195 -1.5023195 -1.5017573 -1.5017573 -1.4989328 -1.4989328 -1.4969451 -1.4969451 -0.2282843 -0.2282843 -0.0299854 -0.0299854 0.2483526 0.2483526 0.3878468 0.3878468 0.4461270 0.4461270 0.4748601 0.4748601 0.5131415 0.5131415 0.5223038 0.5223038 0.5557884 0.5557884 0.6717366 0.6717366 0.7659211 0.7659211 0.8373238 0.8373238 0.8428741 0.8428741 1.0983693 1.0983693 1.1850822 1.1850822 1.2734307 1.2734307 1.3771497 1.3771497 1.4206064 1.4206064 1.5003762 1.5003762 1.5272308 1.5272308 1.5692745 1.5692745 1.6683858 1.6683858 1.6945760 1.6945760 1.7810697 1.7810697 1.8172174 1.8172174 1.8620172 1.8620172 1.9154291 1.9154291 1.9845358 1.9845358 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3181.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.50000 0.20000 815 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141441 -6.5141441 -6.5141138 -6.5141138 -6.5119892 -6.5119892 -6.5116688 -6.5116688 -6.5045653 -6.5045653 -6.5045187 -6.5045187 -5.7618925 -5.7618925 -3.3041163 -3.3041163 -3.2771918 -3.2771918 -3.2564752 -3.2564752 -1.5139144 -1.5139144 -1.5096703 -1.5096703 -1.5071604 -1.5071604 -1.5060431 -1.5060431 -1.5032749 -1.5032749 -1.5026474 -1.5026474 -1.5022455 -1.5022455 -1.5017065 -1.5017065 -1.4989067 -1.4989067 -1.4968731 -1.4968731 -0.2196320 -0.2196320 -0.0233440 -0.0233440 0.2558314 0.2558314 0.3913137 0.3913137 0.4412509 0.4412509 0.4655224 0.4655224 0.5097843 0.5097843 0.5188923 0.5188923 0.5565179 0.5565179 0.6606145 0.6606145 0.7659907 0.7659907 0.8151238 0.8151238 0.8432977 0.8432977 1.0768639 1.0768639 1.1755904 1.1755904 1.2490657 1.2490657 1.3734112 1.3734112 1.4254292 1.4254292 1.5054503 1.5054503 1.5400137 1.5400137 1.5583414 1.5583414 1.6797331 1.6797331 1.7154879 1.7154879 1.7948552 1.7948552 1.8274712 1.8274712 1.8806447 1.8806447 1.9206734 1.9206734 1.9888304 1.9888304 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2272.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.22222 816 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141519 -6.5141519 -6.5141235 -6.5141235 -6.5119903 -6.5119903 -6.5116682 -6.5116682 -6.5045654 -6.5045654 -6.5045169 -6.5045169 -5.7618879 -5.7618879 -3.3041985 -3.3041985 -3.2771842 -3.2771842 -3.2564685 -3.2564685 -1.5135157 -1.5135157 -1.5099091 -1.5099091 -1.5065606 -1.5065606 -1.5061685 -1.5061685 -1.5034539 -1.5034539 -1.5028137 -1.5028137 -1.5021436 -1.5021436 -1.5016176 -1.5016176 -1.4988855 -1.4988855 -1.4968616 -1.4968616 -0.2100277 -0.2100277 -0.0161308 -0.0161308 0.2638367 0.2638367 0.3919069 0.3919069 0.4357102 0.4357102 0.4563592 0.4563592 0.5044052 0.5044052 0.5172995 0.5172995 0.5569439 0.5569439 0.6531271 0.6531271 0.7590624 0.7590624 0.7986852 0.7986852 0.8474332 0.8474332 1.0545867 1.0545867 1.1642732 1.1642732 1.2297938 1.2297938 1.3573768 1.3573768 1.4274916 1.4274916 1.4969016 1.4969016 1.5541184 1.5541184 1.5747711 1.5747711 1.6835642 1.6835642 1.7346148 1.7346148 1.8140057 1.8140057 1.8297222 1.8297222 1.8949435 1.8949435 1.9426514 1.9426514 1.9900012 1.9900012 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2169.158 Mflops Seclr4(Backtransform (CPU)) : 0.020 604.920 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.24444 817 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141612 -6.5141612 -6.5141338 -6.5141338 -6.5119902 -6.5119902 -6.5116674 -6.5116674 -6.5045655 -6.5045655 -6.5045158 -6.5045158 -5.7618830 -5.7618830 -3.3042828 -3.3042828 -3.2771761 -3.2771761 -3.2564616 -3.2564616 -1.5131297 -1.5131297 -1.5101257 -1.5101257 -1.5064555 -1.5064555 -1.5058244 -1.5058244 -1.5036360 -1.5036360 -1.5030192 -1.5030192 -1.5020655 -1.5020655 -1.5014649 -1.5014649 -1.4988722 -1.4988722 -1.4968375 -1.4968375 -0.1995037 -0.1995037 -0.0084525 -0.0084525 0.2721111 0.2721111 0.3860066 0.3860066 0.4321228 0.4321228 0.4491365 0.4491365 0.4992276 0.4992276 0.5153114 0.5153114 0.5570380 0.5570380 0.6485699 0.6485699 0.7422888 0.7422888 0.7950658 0.7950658 0.8509249 0.8509249 1.0338268 1.0338268 1.1481034 1.1481034 1.2169035 1.2169035 1.3368069 1.3368069 1.4256200 1.4256200 1.4828391 1.4828391 1.5601874 1.5601874 1.6142425 1.6142425 1.6857074 1.6857074 1.7417555 1.7417555 1.8227397 1.8227397 1.8519767 1.8519767 1.9026146 1.9026146 1.9627059 1.9627059 1.9981598 1.9981598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2150.878 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.26667 818 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141655 -6.5141655 -6.5141441 -6.5141441 -6.5119896 -6.5119896 -6.5116659 -6.5116659 -6.5045650 -6.5045650 -6.5045126 -6.5045126 -5.7618783 -5.7618783 -3.3043672 -3.3043672 -3.2771681 -3.2771681 -3.2564546 -3.2564546 -1.5127216 -1.5127216 -1.5103322 -1.5103322 -1.5066003 -1.5066003 -1.5052186 -1.5052186 -1.5038253 -1.5038253 -1.5031780 -1.5031780 -1.5019824 -1.5019824 -1.5012516 -1.5012516 -1.4988438 -1.4988438 -1.4968182 -1.4968182 -0.1881016 -0.1881016 -0.0004528 -0.0004528 0.2801469 0.2801469 0.3726708 0.3726708 0.4327414 0.4327414 0.4439058 0.4439058 0.4946147 0.4946147 0.5121712 0.5121712 0.5568117 0.5568117 0.6461318 0.6461318 0.7230292 0.7230292 0.7970625 0.7970625 0.8533077 0.8533077 1.0162384 1.0162384 1.1280466 1.1280466 1.2079409 1.2079409 1.3162086 1.3162086 1.4162390 1.4162390 1.4743529 1.4743529 1.5687737 1.5687737 1.6477692 1.6477692 1.6927377 1.6927377 1.7429815 1.7429815 1.8243126 1.8243126 1.8848584 1.8848584 1.9105066 1.9105066 1.9632974 1.9632974 1.9975259 1.9975259 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2150.878 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.28889 819 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141754 -6.5141754 -6.5141579 -6.5141579 -6.5119903 -6.5119903 -6.5116629 -6.5116629 -6.5045657 -6.5045657 -6.5045072 -6.5045072 -5.7618735 -5.7618735 -3.3044512 -3.3044512 -3.2771598 -3.2771598 -3.2564470 -3.2564470 -1.5123373 -1.5123373 -1.5105752 -1.5105752 -1.5067969 -1.5067969 -1.5046178 -1.5046178 -1.5040378 -1.5040378 -1.5034020 -1.5034020 -1.5019573 -1.5019573 -1.5009536 -1.5009536 -1.4987764 -1.4987764 -1.4967879 -1.4967879 -0.1758791 -0.1758791 0.0076728 0.0076728 0.2867518 0.2867518 0.3562558 0.3562558 0.4342676 0.4342676 0.4414790 0.4414790 0.4902867 0.4902867 0.5078135 0.5078135 0.5563329 0.5563329 0.6451091 0.6451091 0.7057486 0.7057486 0.7998364 0.7998364 0.8545218 0.8545218 1.0029852 1.0029852 1.1067960 1.1067960 1.1987644 1.1987644 1.2981742 1.2981742 1.3998493 1.3998493 1.4736873 1.4736873 1.5786141 1.5786141 1.6540115 1.6540115 1.7175743 1.7175743 1.7490718 1.7490718 1.8265650 1.8265650 1.8976887 1.8976887 1.9299495 1.9299495 1.9679437 1.9679437 1.9946662 1.9946662 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.31111 820 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141841 -6.5141841 -6.5141634 -6.5141634 -6.5119877 -6.5119877 -6.5116617 -6.5116617 -6.5045609 -6.5045609 -6.5045052 -6.5045052 -5.7618689 -5.7618689 -3.3045316 -3.3045316 -3.2771522 -3.2771522 -3.2564399 -3.2564399 -1.5120356 -1.5120356 -1.5107614 -1.5107614 -1.5069593 -1.5069593 -1.5041861 -1.5041861 -1.5039957 -1.5039957 -1.5035605 -1.5035605 -1.5018858 -1.5018858 -1.5007149 -1.5007149 -1.4987443 -1.4987443 -1.4967077 -1.4967077 -0.1629136 -0.1629136 0.0156604 0.0156604 0.2889242 0.2889242 0.3427518 0.3427518 0.4313222 0.4313222 0.4445760 0.4445760 0.4857029 0.4857029 0.5028260 0.5028260 0.5557066 0.5557066 0.6449609 0.6449609 0.6917774 0.6917774 0.8008871 0.8008871 0.8554760 0.8554760 0.9944625 0.9944625 1.0865012 1.0865012 1.1865092 1.1865092 1.2837022 1.2837022 1.3816391 1.3816391 1.4772811 1.4772811 1.5887087 1.5887087 1.6447224 1.6447224 1.7312945 1.7312945 1.7780655 1.7780655 1.8286936 1.8286936 1.8959516 1.8959516 1.9465409 1.9465409 1.9819422 1.9819422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.33333 821 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141919 -6.5141919 -6.5141715 -6.5141715 -6.5119863 -6.5119863 -6.5116607 -6.5116607 -6.5045607 -6.5045607 -6.5045029 -6.5045029 -5.7618645 -5.7618645 -3.3046076 -3.3046076 -3.2771449 -3.2771449 -3.2564335 -3.2564335 -1.5117463 -1.5117463 -1.5109221 -1.5109221 -1.5071235 -1.5071235 -1.5043721 -1.5043721 -1.5038349 -1.5038349 -1.5033131 -1.5033131 -1.5018297 -1.5018297 -1.5004724 -1.5004724 -1.4987097 -1.4987097 -1.4966938 -1.4966938 -0.1493124 -0.1493124 0.0231561 0.0231561 0.2823369 0.2823369 0.3380949 0.3380949 0.4262201 0.4262201 0.4492193 0.4492193 0.4802304 0.4802304 0.4984594 0.4984594 0.5550595 0.5550595 0.6452832 0.6452832 0.6813407 0.6813407 0.7982894 0.7982894 0.8579808 0.8579808 0.9898184 0.9898184 1.0688965 1.0688965 1.1705636 1.1705636 1.2714330 1.2714330 1.3659749 1.3659749 1.4823240 1.4823240 1.5972500 1.5972500 1.6334060 1.6334060 1.7338093 1.7338093 1.8137902 1.8137902 1.8303199 1.8303199 1.8970058 1.8970058 1.9571677 1.9571677 1.9850598 1.9850598 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.35556 822 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141975 -6.5141975 -6.5141781 -6.5141781 -6.5119897 -6.5119897 -6.5116608 -6.5116608 -6.5045601 -6.5045601 -6.5045026 -6.5045026 -5.7618605 -5.7618605 -3.3046778 -3.3046778 -3.2771396 -3.2771396 -3.2564277 -3.2564277 -1.5115249 -1.5115249 -1.5110928 -1.5110928 -1.5072523 -1.5072523 -1.5045372 -1.5045372 -1.5039453 -1.5039453 -1.5028196 -1.5028196 -1.5017894 -1.5017894 -1.5002350 -1.5002350 -1.4987144 -1.4987144 -1.4967024 -1.4967024 -0.1352277 -0.1352277 0.0297042 0.0297042 0.2686179 0.2686179 0.3415093 0.3415093 0.4201287 0.4201287 0.4530548 0.4530548 0.4740407 0.4740407 0.4957116 0.4957116 0.5545132 0.5545132 0.6458002 0.6458002 0.6741216 0.6741216 0.7915757 0.7915757 0.8632653 0.8632653 0.9867979 0.9867979 1.0559885 1.0559885 1.1521335 1.1521335 1.2584023 1.2584023 1.3557701 1.3557701 1.4871143 1.4871143 1.5986983 1.5986983 1.6291377 1.6291377 1.7329902 1.7329902 1.8242615 1.8242615 1.8432870 1.8432870 1.9114510 1.9114510 1.9648022 1.9648022 1.9895279 1.9895279 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2005.498 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.37778 823 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142038 -6.5142038 -6.5141866 -6.5141866 -6.5119892 -6.5119892 -6.5116602 -6.5116602 -6.5045603 -6.5045603 -6.5045003 -6.5045003 -5.7618570 -5.7618570 -3.3047411 -3.3047411 -3.2771337 -3.2771337 -3.2564225 -3.2564225 -1.5114256 -1.5114256 -1.5111315 -1.5111315 -1.5073767 -1.5073767 -1.5046836 -1.5046836 -1.5040823 -1.5040823 -1.5023945 -1.5023945 -1.5017371 -1.5017371 -1.5000015 -1.5000015 -1.4986860 -1.4986860 -1.4966936 -1.4966936 -0.1208810 -0.1208810 0.0347616 0.0347616 0.2532204 0.2532204 0.3479067 0.3479067 0.4134856 0.4134856 0.4547185 0.4547185 0.4687316 0.4687316 0.4945698 0.4945698 0.5542049 0.5542049 0.6463547 0.6463547 0.6695448 0.6695448 0.7820248 0.7820248 0.8710788 0.8710788 0.9825310 0.9825310 1.0498475 1.0498475 1.1329585 1.1329585 1.2425731 1.2425731 1.3520715 1.3520715 1.4901853 1.4901853 1.5916391 1.5916391 1.6355560 1.6355560 1.7291051 1.7291051 1.8216906 1.8216906 1.8533652 1.8533652 1.9360575 1.9360575 1.9706602 1.9706602 1.9946993 1.9946993 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3811.111 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2078.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.40000 824 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142060 -6.5142060 -6.5141938 -6.5141938 -6.5119884 -6.5119884 -6.5116590 -6.5116590 -6.5045613 -6.5045613 -6.5044978 -6.5044978 -5.7618539 -5.7618539 -3.3047953 -3.3047953 -3.2771285 -3.2771285 -3.2564178 -3.2564178 -1.5114899 -1.5114899 -1.5110107 -1.5110107 -1.5074756 -1.5074756 -1.5048250 -1.5048250 -1.5041702 -1.5041702 -1.5020558 -1.5020558 -1.5016767 -1.5016767 -1.4997541 -1.4997541 -1.4986673 -1.4986673 -1.4966773 -1.4966773 -0.1066022 -0.1066022 0.0377836 0.0377836 0.2392721 0.2392721 0.3539424 0.3539424 0.4074145 0.4074145 0.4530476 0.4530476 0.4661627 0.4661627 0.4944736 0.4944736 0.5542293 0.5542293 0.6468878 0.6468878 0.6669380 0.6669380 0.7714159 0.7714159 0.8805032 0.8805032 0.9757609 0.9757609 1.0506665 1.0506665 1.1148124 1.1148124 1.2241099 1.2241099 1.3538032 1.3538032 1.4900734 1.4900734 1.5845663 1.5845663 1.6456440 1.6456440 1.7223842 1.7223842 1.8181600 1.8181600 1.8584992 1.8584992 1.9525293 1.9525293 1.9812137 1.9812137 1.9907884 1.9907884 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.111 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4287.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2078.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.42222 825 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142112 -6.5142112 -6.5141995 -6.5141995 -6.5119880 -6.5119880 -6.5116585 -6.5116585 -6.5045614 -6.5045614 -6.5044959 -6.5044959 -5.7618513 -5.7618513 -3.3048405 -3.3048405 -3.2771243 -3.2771243 -3.2564140 -3.2564140 -1.5115880 -1.5115880 -1.5108876 -1.5108876 -1.5075580 -1.5075580 -1.5049299 -1.5049299 -1.5042689 -1.5042689 -1.5018817 -1.5018817 -1.5015051 -1.5015051 -1.4995798 -1.4995798 -1.4986400 -1.4986400 -1.4966695 -1.4966695 -0.0929032 -0.0929032 0.0384364 0.0384364 0.2281864 0.2281864 0.3573228 0.3573228 0.4038593 0.4038593 0.4492687 0.4492687 0.4655693 0.4655693 0.4947919 0.4947919 0.5546133 0.5546133 0.6473831 0.6473831 0.6656792 0.6656792 0.7612195 0.7612195 0.8905663 0.8905663 0.9677446 0.9677446 1.0552591 1.0552591 1.1002012 1.1002012 1.2042787 1.2042787 1.3589924 1.3589924 1.4861175 1.4861175 1.5813699 1.5813699 1.6558174 1.6558174 1.7141364 1.7141364 1.8140276 1.8140276 1.8633252 1.8633252 1.9552689 1.9552689 1.9842250 1.9842250 1.9978479 1.9978479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.538 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3778.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2159.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 560.285 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.44444 826 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142152 -6.5142036 -6.5142036 -6.5119866 -6.5119866 -6.5116556 -6.5116556 -6.5045629 -6.5045629 -6.5044912 -6.5044912 -5.7618493 -5.7618493 -3.3048749 -3.3048749 -3.2771208 -3.2771208 -3.2564111 -3.2564111 -1.5116624 -1.5116624 -1.5107852 -1.5107852 -1.5075476 -1.5075476 -1.5050261 -1.5050261 -1.5043357 -1.5043357 -1.5018781 -1.5018781 -1.5012904 -1.5012904 -1.4994063 -1.4994063 -1.4986040 -1.4986040 -1.4966457 -1.4966457 -0.0805843 -0.0805843 0.0369301 0.0369301 0.2204411 0.2204411 0.3570945 0.3570945 0.4040801 0.4040801 0.4452444 0.4452444 0.4653963 0.4653963 0.4950769 0.4950769 0.5552548 0.5552548 0.6478314 0.6478314 0.6652479 0.6652479 0.7525384 0.7525384 0.9002332 0.9002332 0.9602983 0.9602983 1.0573574 1.0573574 1.0941793 1.0941793 1.1844311 1.1844311 1.3657119 1.3657119 1.4793990 1.4793990 1.5819272 1.5819272 1.6643279 1.6643279 1.7063149 1.7063149 1.8092903 1.8092903 1.8693166 1.8693166 1.9490648 1.9490648 1.9857447 1.9857447 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.08333 0.50000 0.46667 827 MATRIX SIZE 698 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142154 -6.5142154 -6.5142049 -6.5142049 -6.5119878 -6.5119878 -6.5116558 -6.5116558 -6.5045648 -6.5045648 -6.5044912 -6.5044912 -5.7618479 -5.7618479 -3.3048980 -3.3048980 -3.2771191 -3.2771191 -3.2564089 -3.2564089 -1.5117030 -1.5117030 -1.5107222 -1.5107222 -1.5075436 -1.5075436 -1.5050864 -1.5050864 -1.5043550 -1.5043550 -1.5019199 -1.5019199 -1.5011400 -1.5011400 -1.4993347 -1.4993347 -1.4986110 -1.4986110 -1.4966385 -1.4966385 -0.0708661 -0.0708661 0.0342913 0.0342913 0.2158239 0.2158239 0.3548503 0.3548503 0.4067320 0.4067320 0.4417619 0.4417619 0.4652477 0.4652477 0.4951797 0.4951797 0.5559207 0.5559207 0.6481840 0.6481840 0.6652220 0.6652220 0.7462109 0.7462109 0.9082049 0.9082049 0.9546407 0.9546407 1.0534094 1.0534094 1.0994528 1.0994528 1.1661204 1.1661204 1.3720471 1.3720471 1.4723726 1.4723726 1.5842546 1.5842546 1.6696497 1.6696497 1.7009948 1.7009948 1.8047957 1.8047957 1.8758466 1.8758466 1.9400235 1.9400235 1.9911665 1.9911665 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4398.698 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 2132.702 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.08333 0.50000 0.48889 828 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142232 -6.5142232 -6.5142120 -6.5142120 -6.5119919 -6.5119919 -6.5116581 -6.5116581 -6.5045678 -6.5045678 -6.5044941 -6.5044941 -5.7618474 -5.7618474 -3.3049111 -3.3049111 -3.2771185 -3.2771185 -3.2564090 -3.2564090 -1.5118110 -1.5118110 -1.5107027 -1.5107027 -1.5076415 -1.5076415 -1.5051519 -1.5051519 -1.5044414 -1.5044414 -1.5019588 -1.5019588 -1.5011183 -1.5011183 -1.4993011 -1.4993011 -1.4986680 -1.4986680 -1.4966476 -1.4966476 -0.0653461 -0.0653461 0.0322288 0.0322288 0.2137517 0.2137517 0.3530315 0.3530315 0.4090897 0.4090897 0.4395707 0.4395707 0.4651306 0.4651306 0.4951681 0.4951681 0.5563417 0.5563417 0.6483812 0.6483812 0.6652893 0.6652893 0.7428565 0.7428565 0.9128750 0.9128750 0.9515456 0.9515456 1.0492907 1.0492907 1.1078622 1.1078622 1.1528018 1.1528018 1.3760234 1.3760234 1.4678283 1.4678283 1.5861323 1.5861323 1.6714775 1.6714775 1.6989483 1.6989483 1.8019029 1.8019029 1.8806249 1.8806249 1.9334956 1.9334956 1.9960438 1.9960438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.00000 829 MATRIX SIZE 711 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141106 -6.5140986 -6.5140557 -6.5140544 -6.5119934 -6.5119887 -6.5116770 -6.5116675 -6.5045874 -6.5045821 -6.5045636 -6.5044630 -5.7619187 -5.7619135 -3.3037023 -3.3036925 -3.2772320 -3.2772300 -3.2565119 -3.2565108 -1.5164440 -1.5158093 -1.5102824 -1.5100838 -1.5091046 -1.5077986 -1.5057362 -1.5047771 -1.5035970 -1.5030759 -1.5029575 -1.5020911 -1.5020703 -1.5020551 -1.5011674 -1.5010867 -1.4996073 -1.4985560 -1.4973669 -1.4964387 -0.3186956 -0.1344239 -0.1008584 -0.0776115 0.1946414 0.2358282 0.2953098 0.4076606 0.4446268 0.4584897 0.4963225 0.4967957 0.5131957 0.5165690 0.5269871 0.5415126 0.5552529 0.5608568 0.7019781 0.7584081 0.8759634 0.8799517 0.9155013 0.9549444 1.0225992 1.0283309 1.0287287 1.1299603 1.1413557 1.2750444 1.2790753 1.2866578 1.3249962 1.3526710 1.3557912 1.3706745 1.4056059 1.4491673 1.4828547 1.4876783 1.5094617 1.5117490 1.5349537 1.6405068 1.6496702 1.6559987 1.6597720 1.6600178 1.7102532 1.9281695 1.9469867 1.9667128 1.9799271 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3609.441 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.02222 830 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5140970 -6.5140563 -6.5140555 -6.5119938 -6.5119886 -6.5116800 -6.5116692 -6.5045877 -6.5045838 -6.5045632 -6.5044632 -5.7619184 -5.7619132 -3.3037082 -3.3036988 -3.2772314 -3.2772296 -3.2565116 -3.2565103 -1.5164184 -1.5157713 -1.5102434 -1.5100257 -1.5091232 -1.5078170 -1.5057202 -1.5048228 -1.5035822 -1.5031192 -1.5029556 -1.5020987 -1.5020838 -1.5020523 -1.5012256 -1.5011102 -1.4996051 -1.4985527 -1.4973653 -1.4964418 -0.3181641 -0.1339822 -0.1003944 -0.0771448 0.1951841 0.2362878 0.2956551 0.4077955 0.4447603 0.4586246 0.4964529 0.4967048 0.5130443 0.5163403 0.5270012 0.5410856 0.5550785 0.5608910 0.7018590 0.7541437 0.8758418 0.8803131 0.9139936 0.9517108 1.0147341 1.0209347 1.0303090 1.1362312 1.1430009 1.2752939 1.2847126 1.2913733 1.3264439 1.3455856 1.3554069 1.3705158 1.4051865 1.4444271 1.4736671 1.4796172 1.5043218 1.5369335 1.5442242 1.6268245 1.6433902 1.6470595 1.6587578 1.6903040 1.7233243 1.9077972 1.9454686 1.9701121 1.9798526 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3943.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1971.638 Mflops Seclr4(Backtransform (CPU)) : 0.010 1165.439 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.04444 831 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141163 -6.5140974 -6.5140580 -6.5140570 -6.5119924 -6.5119850 -6.5116776 -6.5116686 -6.5045854 -6.5045829 -6.5045589 -6.5044632 -5.7619173 -5.7619121 -3.3037255 -3.3037167 -3.2772297 -3.2772277 -3.2565100 -3.2565083 -1.5163412 -1.5156655 -1.5101175 -1.5099113 -1.5091515 -1.5077880 -1.5057281 -1.5048433 -1.5035340 -1.5030866 -1.5029112 -1.5021432 -1.5021070 -1.5020157 -1.5012713 -1.5010817 -1.4995869 -1.4985165 -1.4973379 -1.4964374 -0.3165701 -0.1326590 -0.0990038 -0.0757458 0.1968095 0.2376652 0.2966840 0.4081927 0.4451412 0.4590435 0.4964160 0.4968488 0.5125994 0.5156699 0.5270409 0.5396536 0.5545943 0.5609673 0.7013823 0.7425435 0.8752766 0.8811464 0.9082824 0.9442336 0.9969283 1.0007193 1.0327221 1.1456734 1.1539004 1.2729271 1.2976483 1.3052120 1.3291085 1.3320251 1.3504852 1.3704734 1.4030475 1.4417622 1.4508708 1.4711679 1.5201213 1.5467407 1.5614581 1.6176962 1.6391074 1.6521051 1.6614796 1.7256468 1.7469987 1.8763320 1.9384142 1.9518814 1.9784293 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3893.362 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1868.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 1155.583 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.06667 832 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141194 -6.5140969 -6.5140599 -6.5140582 -6.5119916 -6.5119854 -6.5116775 -6.5116685 -6.5045828 -6.5045820 -6.5045581 -6.5044628 -5.7619156 -5.7619105 -3.3037532 -3.3037453 -3.2772263 -3.2772257 -3.2565074 -3.2565059 -1.5161762 -1.5154561 -1.5099003 -1.5097033 -1.5092084 -1.5078508 -1.5057897 -1.5049087 -1.5034660 -1.5030198 -1.5029142 -1.5021927 -1.5021230 -1.5020043 -1.5013381 -1.5011087 -1.4995738 -1.4984983 -1.4973448 -1.4963894 -0.3139150 -0.1304618 -0.0966900 -0.0734199 0.1995109 0.2399529 0.2983714 0.4088289 0.4457112 0.4597765 0.4958649 0.4974822 0.5118526 0.5145851 0.5270911 0.5367699 0.5539304 0.5609936 0.6997912 0.7269192 0.8735681 0.8804105 0.8972235 0.9374108 0.9736063 0.9737925 1.0356446 1.1459903 1.1805028 1.2644639 1.3081807 1.3090576 1.3190009 1.3435791 1.3445135 1.3726600 1.3951819 1.4338015 1.4538158 1.4717705 1.5192582 1.5342356 1.5790176 1.6362470 1.6451336 1.6636095 1.6738250 1.7603025 1.7666585 1.8478738 1.9208140 1.9378362 1.9648619 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.241 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.08889 833 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141211 -6.5141038 -6.5140625 -6.5140616 -6.5119911 -6.5119841 -6.5116763 -6.5116681 -6.5045815 -6.5045804 -6.5045566 -6.5044640 -5.7619133 -5.7619082 -3.3037929 -3.3037846 -3.2772225 -3.2772220 -3.2565039 -3.2565025 -1.5159481 -1.5152486 -1.5096030 -1.5094410 -1.5092810 -1.5079355 -1.5058830 -1.5049676 -1.5033788 -1.5029364 -1.5028741 -1.5023106 -1.5021981 -1.5019918 -1.5014265 -1.5012010 -1.4995494 -1.4984699 -1.4973274 -1.4963853 -0.3102017 -0.1274033 -0.0934582 -0.0701753 0.2032769 0.2431391 0.3006753 0.4096636 0.4463749 0.4608816 0.4948981 0.4983217 0.5106662 0.5131556 0.5271307 0.5318183 0.5532698 0.5608037 0.6936642 0.7137021 0.8671068 0.8691038 0.8915782 0.9314828 0.9454112 0.9499512 1.0393390 1.1417916 1.2132602 1.2488136 1.2909669 1.3089041 1.3111414 1.3501205 1.3603162 1.3773950 1.3848138 1.4381399 1.4727287 1.4759893 1.5118807 1.5121245 1.5981188 1.6482059 1.6684132 1.6839439 1.6953192 1.7731069 1.7893577 1.8292717 1.9054188 1.9209572 1.9556015 1.9941491 1.9964422 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.020 585.205 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.11111 834 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141250 -6.5141086 -6.5140693 -6.5140666 -6.5119902 -6.5119836 -6.5116745 -6.5116671 -6.5045781 -6.5045780 -6.5045547 -6.5044649 -5.7619104 -5.7619054 -3.3038425 -3.3038341 -3.2772177 -3.2772173 -3.2564996 -3.2564974 -1.5156657 -1.5149860 -1.5094583 -1.5092345 -1.5090179 -1.5080694 -1.5059765 -1.5050866 -1.5032800 -1.5028389 -1.5028217 -1.5024307 -1.5022955 -1.5019709 -1.5015296 -1.5012878 -1.4994941 -1.4984558 -1.4973063 -1.4963780 -0.3054339 -0.1235029 -0.0893160 -0.0660248 0.2080907 0.2472051 0.3035333 0.4106397 0.4470377 0.4624100 0.4933775 0.4992746 0.5081975 0.5114854 0.5247219 0.5271335 0.5527563 0.5601719 0.6798208 0.7088466 0.8425460 0.8589503 0.8906208 0.9108215 0.9303625 0.9351005 1.0438285 1.1313772 1.2313006 1.2482920 1.2639204 1.3049476 1.3054372 1.3445512 1.3732241 1.3802886 1.3836770 1.4620400 1.4769453 1.4907364 1.4912882 1.5255823 1.6136508 1.6479958 1.7038234 1.7053846 1.7115371 1.7737554 1.8050046 1.8209021 1.8977232 1.9077267 1.9553024 1.9741275 1.9913129 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1954.977 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.13333 835 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141336 -6.5141221 -6.5140806 -6.5140793 -6.5119906 -6.5119840 -6.5116743 -6.5116664 -6.5045773 -6.5045765 -6.5045532 -6.5044665 -5.7619070 -5.7619023 -3.3039017 -3.3038941 -3.2772123 -3.2772118 -3.2564946 -3.2564926 -1.5153779 -1.5147428 -1.5096460 -1.5088266 -1.5086823 -1.5082796 -1.5061251 -1.5052414 -1.5031884 -1.5027625 -1.5027382 -1.5025926 -1.5024676 -1.5019538 -1.5016697 -1.5014418 -1.4994605 -1.4984351 -1.4972847 -1.4963745 -0.2996171 -0.1187873 -0.0842754 -0.0609861 0.2139287 0.2521256 0.3068588 0.4116796 0.4476198 0.4643904 0.4911289 0.5001461 0.5009463 0.5097232 0.5182529 0.5270483 0.5524242 0.5587762 0.6649579 0.7078247 0.8151393 0.8409536 0.8701800 0.9030799 0.9183870 0.9333382 1.0490542 1.1139701 1.2166352 1.2351997 1.2670649 1.3042965 1.3058669 1.3429674 1.3724529 1.3792043 1.3827805 1.4737674 1.4812774 1.4989215 1.5119221 1.5574628 1.6262236 1.6445657 1.6920846 1.7310562 1.7428436 1.7745012 1.8139582 1.8268246 1.8706595 1.9299542 1.9438968 1.9652997 1.9886227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1938.409 Mflops Seclr4(Backtransform (CPU)) : 0.010 1189.478 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.15556 836 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141347 -6.5141290 -6.5140878 -6.5140849 -6.5119897 -6.5119832 -6.5116735 -6.5116647 -6.5045754 -6.5045733 -6.5045507 -6.5044678 -5.7619032 -5.7618986 -3.3039676 -3.3039611 -3.2772059 -3.2772054 -3.2564889 -3.2564871 -1.5149689 -1.5144041 -1.5097998 -1.5085392 -1.5081959 -1.5081773 -1.5062289 -1.5053824 -1.5030861 -1.5027413 -1.5027228 -1.5026232 -1.5025430 -1.5019559 -1.5017602 -1.5015938 -1.4994161 -1.4984099 -1.4972568 -1.4963646 -0.2927583 -0.1132936 -0.0783513 -0.0550836 0.2207608 0.2578647 0.3105382 0.4126683 0.4480852 0.4668072 0.4850995 0.4886010 0.5005501 0.5082035 0.5155238 0.5268083 0.5522412 0.5561930 0.6530763 0.7078566 0.7876091 0.8173069 0.8390291 0.9064944 0.9125365 0.9321298 1.0549050 1.0909505 1.2024761 1.2103386 1.2503952 1.3041016 1.3251425 1.3461115 1.3711541 1.3717736 1.3874713 1.4649559 1.4853587 1.5397386 1.5452266 1.5909208 1.6342322 1.6393013 1.6725929 1.7318174 1.7598750 1.7811357 1.8348344 1.8468542 1.8519492 1.9213831 1.9563906 1.9568065 1.9836265 1.9941391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1908.859 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.17778 837 MATRIX SIZE 710 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141444 -6.5141386 -6.5141031 -6.5140996 -6.5119894 -6.5119839 -6.5116729 -6.5116670 -6.5045736 -6.5045699 -6.5045495 -6.5044712 -5.7618990 -5.7618946 -3.3040416 -3.3040345 -3.2771996 -3.2771987 -3.2564826 -3.2564809 -1.5145858 -1.5140966 -1.5100025 -1.5087759 -1.5077898 -1.5076614 -1.5064856 -1.5055636 -1.5030351 -1.5029263 -1.5028766 -1.5025236 -1.5024670 -1.5020047 -1.5018123 -1.5017766 -1.4994050 -1.4983766 -1.4972320 -1.4963377 -0.2848674 -0.1070718 -0.0715640 -0.0483504 0.2285449 0.2643701 0.3144189 0.4133827 0.4484336 0.4645157 0.4695907 0.4844377 0.4998845 0.5073612 0.5145965 0.5262831 0.5519138 0.5521529 0.6448727 0.7083462 0.7615392 0.7918082 0.8080131 0.9093989 0.9104006 0.9308179 1.0612147 1.0649618 1.1790360 1.1982357 1.2276512 1.3029205 1.3132345 1.3528384 1.3615152 1.3944228 1.4037292 1.4616692 1.4896127 1.5810145 1.5830525 1.6134794 1.6165240 1.6557525 1.6589674 1.7254396 1.7407615 1.7997761 1.8333831 1.8669975 1.8786366 1.9130980 1.9388539 1.9542891 1.9801661 1.9847428 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1852.954 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.20000 838 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141502 -6.5141341 -6.5141076 -6.5141062 -6.5119873 -6.5119816 -6.5116712 -6.5116646 -6.5045704 -6.5045660 -6.5045452 -6.5044709 -5.7618944 -5.7618902 -3.3041183 -3.3041121 -3.2771916 -3.2771911 -3.2564755 -3.2564740 -1.5140179 -1.5137106 -1.5101517 -1.5089560 -1.5071733 -1.5070449 -1.5065951 -1.5056922 -1.5030569 -1.5030449 -1.5029501 -1.5024694 -1.5022543 -1.5020616 -1.5019329 -1.5017003 -1.4993511 -1.4983529 -1.4971939 -1.4962842 -0.2759562 -0.1001893 -0.0639407 -0.0408294 0.2372297 0.2715610 0.3183186 0.4130835 0.4412135 0.4487034 0.4726319 0.4796403 0.4980068 0.5071106 0.5141065 0.5252095 0.5455284 0.5521218 0.6398815 0.7091454 0.7381669 0.7670223 0.7787759 0.9066460 0.9119866 0.9300406 1.0384366 1.0677863 1.1561760 1.1879145 1.2058713 1.2897594 1.3005039 1.3563685 1.3593711 1.4022903 1.4466669 1.4640834 1.4939910 1.5819570 1.6118004 1.6217574 1.6342051 1.6494492 1.6701116 1.7268836 1.7354348 1.7775168 1.8501157 1.8665959 1.9154464 1.9198990 1.9289012 1.9342820 1.9724688 1.9910563 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) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4269.151 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2396.716 Mflops Seclr4(Backtransform (CPU)) : 0.010 1160.427 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.00000 0.22222 839 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141577 -6.5141367 -6.5141172 -6.5141163 -6.5119854 -6.5119807 -6.5116678 -6.5116633 -6.5045669 -6.5045609 -6.5045413 -6.5044723 -5.7618896 -5.7618857 -3.3041998 -3.3041945 -3.2771834 -3.2771833 -3.2564682 -3.2564671 -1.5135587 -1.5133224 -1.5103042 -1.5091819 -1.5067902 -1.5065310 -1.5063999 -1.5058250 -1.5032343 -1.5032184 -1.5029043 -1.5024961 -1.5022035 -1.5020404 -1.5019360 -1.5015525 -1.4992863 -1.4983082 -1.4971497 -1.4962785 -0.2660412 -0.0927387 -0.0555174 -0.0325799 0.2467399 0.2792934 0.3219952 0.4059832 0.4227409 0.4488816 0.4739190 0.4757489 0.4952383 0.5066927 0.5134948 0.5228155 0.5373111 0.5521101 0.6373228 0.7102008 0.7183195 0.7445013 0.7523563 0.9028532 0.9081642 0.9310378 1.0132923 1.0743497 1.1368888 1.1762198 1.1862853 1.2651261 1.2981370 1.3561313 1.3661705 1.4110644 1.4613772 1.4979879 1.4989884 1.5527227 1.6127917 1.6266681 1.6476414 1.6572024 1.6915389 1.7293965 1.7456310 1.7760061 1.8248879 1.8945274 1.8966667 1.9086317 1.9192071 1.9663786 1.9871494 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.00000 0.24444 840 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141668 -6.5141527 -6.5141315 -6.5141205 -6.5119858 -6.5119815 -6.5116659 -6.5116639 -6.5045652 -6.5045616 -6.5045360 -6.5044740 -5.7618848 -5.7618811 -3.3042849 -3.3042785 -3.2771757 -3.2771755 -3.2564610 -3.2564602 -1.5131920 -1.5129593 -1.5105058 -1.5094482 -1.5069574 -1.5061077 -1.5058752 -1.5056686 -1.5034310 -1.5033736 -1.5028617 -1.5027435 -1.5023792 -1.5020718 -1.5017099 -1.5013831 -1.4992130 -1.4983090 -1.4971703 -1.4962796 -0.2551431 -0.0848455 -0.0463404 -0.0236796 0.2569737 0.2872605 0.3251620 0.3839704 0.4184096 0.4488646 0.4673430 0.4786204 0.4916300 0.5050532 0.5124553 0.5171619 0.5298281 0.5520898 0.6364967 0.7021077 0.7113651 0.7254365 0.7299796 0.8970935 0.8982667 0.9324305 0.9912652 1.0805801 1.1220549 1.1633634 1.1687298 1.2429535 1.2974628 1.3593798 1.3727676 1.4207678 1.4648574 1.5006167 1.5195791 1.5484398 1.5988570 1.6117696 1.6546495 1.6628766 1.6963571 1.7546360 1.7579574 1.7996081 1.8071803 1.8741889 1.8892074 1.9001522 1.9148504 1.9878704 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1151.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.00000 0.26667 841 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141758 -6.5141589 -6.5141438 -6.5141315 -6.5119866 -6.5119823 -6.5116649 -6.5116618 -6.5045628 -6.5045570 -6.5045326 -6.5044764 -5.7618798 -5.7618765 -3.3043682 -3.3043637 -3.2771677 -3.2771674 -3.2564531 -3.2564526 -1.5128164 -1.5126201 -1.5106658 -1.5097002 -1.5071106 -1.5062804 -1.5052865 -1.5050776 -1.5036016 -1.5035526 -1.5029028 -1.5028860 -1.5024947 -1.5020416 -1.5014750 -1.5011686 -1.4991459 -1.4982729 -1.4971227 -1.4963440 -0.2432884 -0.0766809 -0.0364735 -0.0142314 0.2677715 0.2946130 0.3274858 0.3600425 0.4165060 0.4482277 0.4602610 0.4802938 0.4864867 0.4997747 0.5103988 0.5108342 0.5251888 0.5520302 0.6368544 0.6886603 0.7082776 0.7131724 0.7149607 0.8832904 0.8888332 0.9311208 0.9740376 1.0859330 1.1120896 1.1507117 1.1521238 1.2262632 1.2990963 1.3647168 1.3782607 1.4313888 1.4669551 1.4929834 1.5000169 1.5728752 1.5834608 1.6155649 1.6550273 1.6582275 1.6799917 1.7680383 1.7943522 1.7974146 1.8232462 1.8563142 1.8843990 1.8851639 1.9268300 1.9729927 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.28889 842 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141884 -6.5141658 -6.5141540 -6.5141501 -6.5119842 -6.5119821 -6.5116635 -6.5116629 -6.5045630 -6.5045548 -6.5045305 -6.5044795 -5.7618750 -5.7618719 -3.3044525 -3.3044473 -3.2771609 -3.2771595 -3.2564460 -3.2564457 -1.5124968 -1.5123394 -1.5107832 -1.5099353 -1.5072733 -1.5064620 -1.5047182 -1.5045780 -1.5037506 -1.5037267 -1.5031065 -1.5030431 -1.5025209 -1.5020253 -1.5012422 -1.5009072 -1.4990858 -1.4982758 -1.4970725 -1.4963865 -0.2305114 -0.0684833 -0.0259992 -0.0043729 0.2787903 0.2983250 0.3285983 0.3410758 0.4132107 0.4453225 0.4535171 0.4748203 0.4824146 0.4930277 0.5076672 0.5086208 0.5214315 0.5519058 0.6380081 0.6769628 0.6979559 0.7028405 0.7164227 0.8645967 0.8779650 0.9246351 0.9624690 1.0886670 1.1068706 1.1366315 1.1401461 1.2172035 1.3028056 1.3711803 1.3809909 1.4428813 1.4573430 1.4784615 1.4938097 1.5620117 1.5729376 1.6366039 1.6451533 1.6592889 1.6783533 1.7476832 1.8070301 1.8082905 1.8411130 1.8450641 1.8880466 1.8914127 1.9535927 1.9562828 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3843.871 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1921.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.31111 843 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141903 -6.5141717 -6.5141693 -6.5141620 -6.5119836 -6.5119824 -6.5116641 -6.5116613 -6.5045634 -6.5045506 -6.5045300 -6.5044826 -5.7618704 -5.7618674 -3.3045340 -3.3045279 -3.2771533 -3.2771519 -3.2564397 -3.2564393 -1.5121825 -1.5120578 -1.5108380 -1.5101724 -1.5073928 -1.5066522 -1.5042392 -1.5042285 -1.5038475 -1.5037736 -1.5033885 -1.5030950 -1.5025046 -1.5020136 -1.5009665 -1.5006299 -1.4990790 -1.4982559 -1.4970339 -1.4963950 -0.2168558 -0.0605828 -0.0150260 0.0057194 0.2863847 0.2943910 0.3281380 0.3354824 0.4072338 0.4357186 0.4483651 0.4660354 0.4788949 0.4892548 0.5059410 0.5075474 0.5175373 0.5516941 0.6396703 0.6673187 0.6910439 0.6979423 0.7192257 0.8438707 0.8647998 0.9137064 0.9543186 1.0834044 1.1057593 1.1277094 1.1335279 1.2156742 1.3080015 1.3779294 1.3782034 1.4349871 1.4551864 1.4791764 1.4818153 1.5497848 1.5685722 1.6119206 1.6343519 1.6834738 1.6891207 1.7395554 1.7885142 1.7938183 1.8391502 1.8561975 1.9103028 1.9164796 1.9493045 1.9945133 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3762.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1881.160 Mflops Seclr4(Backtransform (CPU)) : 0.020 564.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.00000 0.33333 844 MATRIX SIZE 697 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141950 -6.5141759 -6.5141725 -6.5141682 -6.5119824 -6.5119820 -6.5116609 -6.5116596 -6.5045605 -6.5045482 -6.5045258 -6.5044834 -5.7618657 -5.7618632 -3.3046090 -3.3046039 -3.2771454 -3.2771447 -3.2564332 -3.2564327 -1.5119127 -1.5119006 -1.5107924 -1.5103425 -1.5075089 -1.5067667 -1.5041946 -1.5041470 -1.5037140 -1.5036394 -1.5032745 -1.5030076 -1.5024559 -1.5019905 -1.5006798 -1.5003561 -1.4990077 -1.4982571 -1.4969734 -1.4964019 -0.2023802 -0.0534324 -0.0036998 0.0158193 0.2728364 0.3026356 0.3257985 0.3414492 0.3985090 0.4179918 0.4455386 0.4618835 0.4733327 0.4863677 0.5030088 0.5095153 0.5134492 0.5513728 0.6416110 0.6603568 0.6877097 0.6966442 0.7228248 0.8226614 0.8499756 0.9011871 0.9459702 1.0670092 1.1079210 1.1298397 1.1321808 1.2199328 1.3138874 1.3670258 1.3838407 1.4144227 1.4660759 1.4697048 1.4822799 1.5432791 1.5639711 1.5927929 1.6191708 1.6818988 1.6885930 1.7646936 1.7664168 1.7756840 1.8352889 1.8507967 1.9126530 1.9597637 1.9774718 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 690 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 15 690 4 allocate phsc 0.0 MB dimensions 690 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5475.150 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3650.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 2085.771 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.00000 0.35556 845 MATRIX SIZE 690 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141974 -6.5141825 -6.5141762 -6.5141710 -6.5119801 -6.5119793 -6.5116589 -6.5116582 -6.5045548 -6.5045456 -6.5045204 -6.5044840 -5.7618614 -5.7618594 -3.3046783 -3.3046741 -3.2771387 -3.2771377 -3.2564273 -3.2564259 -1.5118088 -1.5116940 -1.5107123 -1.5104514 -1.5076182 -1.5069319 -1.5042628 -1.5042372 -1.5037309 -1.5037171 -1.5027126 -1.5026329 -1.5023629 -1.5019426 -1.5003904 -1.5000705 -1.4989183 -1.4982694 -1.4969154 -1.4964023 -0.1871613 -0.0476339 0.0077835 0.0256560 0.2563521 0.3122730 0.3213929 0.3513965 0.3886939 0.3967266 0.4447372 0.4577891 0.4687424 0.4832623 0.5000405 0.5085607 0.5135578 0.5509268 0.6436498 0.6559550 0.6872970 0.6975441 0.7272360 0.8021442 0.8343172 0.8889575 0.9358822 1.0452816 1.1127711 1.1362884 1.1384716 1.2280628 1.3192485 1.3483490 1.3871555 1.3957951 1.4557006 1.4818796 1.4874726 1.5425537 1.5479153 1.5896468 1.6023556 1.6617089 1.6920645 1.7442146 1.7478520 1.7968930 1.8401370 1.8427463 1.9113435 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.00000 0.37778 846 MATRIX SIZE 699 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142063 -6.5141910 -6.5141883 -6.5141832 -6.5119832 -6.5119823 -6.5116629 -6.5116621 -6.5045566 -6.5045472 -6.5045218 -6.5044930 -5.7618578 -5.7618561 -3.3047418 -3.3047386 -3.2771343 -3.2771324 -3.2564232 -3.2564217 -1.5119167 -1.5116408 -1.5106477 -1.5106082 -1.5077273 -1.5071015 -1.5044252 -1.5044247 -1.5039621 -1.5038856 -1.5023779 -1.5023096 -1.5022815 -1.5019142 -1.5001640 -1.4998912 -1.4988772 -1.4983239 -1.4969002 -1.4965094 -0.1712998 -0.0439283 0.0191608 0.0349248 0.2426890 0.3149302 0.3191564 0.3624811 0.3748114 0.3809860 0.4453314 0.4506311 0.4671687 0.4797695 0.4971989 0.5039324 0.5179951 0.5503008 0.6456614 0.6535396 0.6890280 0.6997093 0.7323474 0.7831400 0.8188183 0.8777802 0.9244820 1.0222473 1.1201834 1.1449608 1.1503180 1.2383886 1.3219705 1.3261475 1.3769734 1.3865204 1.4509662 1.4937018 1.4950211 1.5287690 1.5451150 1.5855049 1.5948173 1.6406201 1.6929531 1.7227377 1.7244917 1.7977581 1.8372438 1.8576199 1.9258928 1.9990882 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.00000 0.40000 847 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142131 -6.5142028 -6.5141973 -6.5141869 -6.5119839 -6.5119801 -6.5116634 -6.5116587 -6.5045552 -6.5045498 -6.5045132 -6.5044948 -5.7618546 -5.7618532 -3.3047970 -3.3047937 -3.2771274 -3.2771269 -3.2564189 -3.2564172 -1.5119546 -1.5116290 -1.5105724 -1.5105718 -1.5078283 -1.5072865 -1.5045809 -1.5045298 -1.5041278 -1.5040725 -1.5022575 -1.5021559 -1.5018698 -1.5017170 -1.4999051 -1.4997290 -1.4988109 -1.4982898 -1.4968505 -1.4965472 -0.1549290 -0.0430990 0.0300930 0.0433169 0.2334400 0.3065975 0.3207315 0.3536966 0.3717379 0.3810529 0.4422743 0.4469027 0.4664170 0.4758770 0.4946182 0.4992365 0.5229433 0.5494992 0.6475548 0.6525152 0.6922245 0.7025266 0.7376453 0.7662399 0.8048542 0.8675631 0.9134191 0.9994836 1.1301118 1.1570330 1.1642755 1.2490097 1.3035274 1.3190739 1.3581867 1.3842445 1.4530678 1.4940465 1.5038083 1.5237970 1.5466626 1.5721442 1.6012233 1.6212159 1.6912130 1.7013420 1.7027222 1.7860010 1.8362143 1.8707542 1.9503398 1.9904264 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= 0.12500 0.00000 0.42222 848 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142219 -6.5142139 -6.5142095 -6.5141954 -6.5119876 -6.5119816 -6.5116636 -6.5116626 -6.5045587 -6.5045502 -6.5045131 -6.5045007 -5.7618522 -5.7618509 -3.3048434 -3.3048396 -3.2771234 -3.2771232 -3.2564157 -3.2564146 -1.5120522 -1.5117088 -1.5105296 -1.5104996 -1.5078866 -1.5075440 -1.5047205 -1.5047001 -1.5043206 -1.5042193 -1.5022221 -1.5021389 -1.5015468 -1.5014878 -1.4997325 -1.4995907 -1.4987636 -1.4983531 -1.4969045 -1.4965953 -0.1382300 -0.0457681 0.0401445 0.0505153 0.2293520 0.2965994 0.3166870 0.3346054 0.3775320 0.3912865 0.4339456 0.4492143 0.4643137 0.4719618 0.4923782 0.4949356 0.5279311 0.5484544 0.6492358 0.6522907 0.6963659 0.7056707 0.7415074 0.7517734 0.7946891 0.8573041 0.9051112 0.9777621 1.1423420 1.1715533 1.1797604 1.2556071 1.2835765 1.3090408 1.3418669 1.3832194 1.4568349 1.4851043 1.5098252 1.5358249 1.5429524 1.5665896 1.6057965 1.6064604 1.6786679 1.6817690 1.6913925 1.7703527 1.8399679 1.8809523 1.9459497 1.9931374 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.907 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.00000 0.44444 849 MATRIX SIZE 708 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142276 -6.5142184 -6.5142141 -6.5142098 -6.5119883 -6.5119817 -6.5116637 -6.5116633 -6.5045573 -6.5045507 -6.5045109 -6.5045047 -5.7618500 -5.7618492 -3.3048779 -3.3048755 -3.2771203 -3.2771199 -3.2564129 -3.2564121 -1.5120817 -1.5118041 -1.5104608 -1.5104310 -1.5079260 -1.5076835 -1.5047860 -1.5047694 -1.5044449 -1.5044071 -1.5021895 -1.5021484 -1.5013269 -1.5012773 -1.4995785 -1.4994861 -1.4987050 -1.4983977 -1.4968554 -1.4966427 -0.1214469 -0.0521462 0.0487916 0.0561699 0.2305060 0.2849615 0.3102159 0.3189987 0.3848424 0.4039950 0.4258804 0.4521241 0.4590677 0.4688770 0.4905462 0.4915470 0.5326436 0.5471198 0.6506390 0.6524666 0.7011450 0.7091512 0.7398414 0.7411459 0.7916110 0.8457502 0.9018623 0.9576336 1.1565995 1.1877919 1.1962826 1.2477747 1.2725197 1.2938073 1.3331254 1.3811656 1.4562087 1.4869820 1.5050811 1.5437461 1.5515597 1.5607073 1.6022463 1.6061621 1.6569086 1.6650579 1.6914497 1.7534612 1.8478823 1.8908410 1.9304772 1.9754305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.00000 0.46667 850 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142300 -6.5142204 -6.5142167 -6.5142076 -6.5119831 -6.5119814 -6.5116604 -6.5116590 -6.5045553 -6.5045510 -6.5045077 -6.5045012 -5.7618484 -5.7618480 -3.3049002 -3.3048992 -3.2771176 -3.2771167 -3.2564107 -3.2564101 -1.5120829 -1.5118840 -1.5103885 -1.5103607 -1.5079179 -1.5076889 -1.5048251 -1.5047907 -1.5045098 -1.5044541 -1.5021466 -1.5020558 -1.5011432 -1.5011151 -1.4994596 -1.4993979 -1.4986077 -1.4984218 -1.4968023 -1.4966749 -0.1049118 -0.0619433 0.0554704 0.0598575 0.2363842 0.2718564 0.3045328 0.3082146 0.3932003 0.4168861 0.4179585 0.4509261 0.4554980 0.4660375 0.4891962 0.4893796 0.5368330 0.5453984 0.6517148 0.6526972 0.7063894 0.7130291 0.7305246 0.7359857 0.7965548 0.8327550 0.9044520 0.9396074 1.1726123 1.2049861 1.2125643 1.2300283 1.2627407 1.2762454 1.3363236 1.3739587 1.4574132 1.4918888 1.4979063 1.5416266 1.5592666 1.5671996 1.6022554 1.6081935 1.6365878 1.6493825 1.6969577 1.7367080 1.8590586 1.8959489 1.9205905 1.9580380 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= 0.12500 0.00000 0.48889 851 MATRIX SIZE 704 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5142287 -6.5142220 -6.5142147 -6.5142137 -6.5119803 -6.5119802 -6.5116601 -6.5116587 -6.5045532 -6.5045505 -6.5045052 -6.5045036 -5.7618475 -5.7618473 -3.3049120 -3.3049108 -3.2771157 -3.2771156 -3.2564096 -3.2564091 -1.5120220 -1.5119672 -1.5103545 -1.5103403 -1.5078174 -1.5077765 -1.5048464 -1.5047882 -1.5045487 -1.5045326 -1.5021237 -1.5020837 -1.5010501 -1.5010403 -1.4993928 -1.4993664 -1.4985305 -1.4984684 -1.4967400 -1.4966903 -0.0890714 -0.0745100 0.0596796 0.0611324 0.2460596 0.2583577 0.3015966 0.3025720 0.4016901 0.4099476 0.4293167 0.4408174 0.4591404 0.4627611 0.4884214 0.4884329 0.5403494 0.5431799 0.6524143 0.6527244 0.7118390 0.7154698 0.7256020 0.7292644 0.8066713 0.8192927 0.9122375 0.9242411 1.1900986 1.2084555 1.2215190 1.2280487 1.2519972 1.2590896 1.3477282 1.3616646 1.4651327 1.4774854 1.5120710 1.5274136 1.5692630 1.5756965 1.6017408 1.6125123 1.6244395 1.6350188 1.7072752 1.7209704 1.8724051 1.8865154 1.9274353 1.9416700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 716 allocate HS 3.9 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 716 128 allocate hpanel 0.7 MB dimensions 716 128 allocate spanelus 0.7 MB dimensions 716 128 allocate slen 0.7 MB dimensions 716 128 allocate x2 0.7 MB dimensions 716 128 allocate legendre 9.1 MB dimensions 716 13 128 allocate al,bl (row) 0.2 MB dimensions 716 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 716 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 716 4 allocate phsc 0.0 MB dimensions 716 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4078.463 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6117.695 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2878.915 Mflops Seclr4(Backtransform (CPU)) : 0.010 1179.109 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.00000 852 MATRIX SIZE 716 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5141029 -6.5140600 -6.5140560 -6.5119947 -6.5119890 -6.5116822 -6.5116703 -6.5045898 -6.5045839 -6.5045652 -6.5044667 -5.7619188 -5.7619136 -3.3037024 -3.3036936 -3.2772324 -3.2772304 -3.2565122 -3.2565115 -1.5164656 -1.5158782 -1.5103557 -1.5101000 -1.5091152 -1.5078112 -1.5057479 -1.5048137 -1.5036058 -1.5031817 -1.5029552 -1.5021562 -1.5020664 -1.5020624 -1.5012249 -1.5010962 -1.4996111 -1.4985626 -1.4974253 -1.4964563 -0.3181861 -0.1379475 -0.0999528 -0.0756802 0.1953161 0.2345378 0.2984194 0.4013078 0.4502892 0.4588615 0.4959662 0.4972991 0.5129369 0.5165878 0.5268385 0.5414943 0.5550911 0.5608649 0.7027282 0.7591270 0.8621052 0.8788995 0.9209944 0.9528575 1.0223096 1.0300216 1.0360950 1.1296440 1.1407711 1.2612482 1.2828938 1.2915027 1.3290750 1.3516257 1.3571027 1.3661416 1.4152427 1.4470461 1.4847622 1.4870881 1.5115913 1.5151575 1.5363524 1.6305452 1.6450290 1.6482323 1.6673399 1.6769079 1.7123776 1.9195149 1.9362642 1.9382479 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.02222 853 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141123 -6.5140974 -6.5140581 -6.5140528 -6.5119939 -6.5119866 -6.5116805 -6.5116692 -6.5045884 -6.5045834 -6.5045627 -6.5044659 -5.7619184 -5.7619132 -3.3037080 -3.3036990 -3.2772317 -3.2772296 -3.2565116 -3.2565106 -1.5164255 -1.5157857 -1.5102777 -1.5100209 -1.5090997 -1.5077828 -1.5056982 -1.5047973 -1.5035818 -1.5031435 -1.5029288 -1.5021228 -1.5020688 -1.5020386 -1.5012294 -1.5010765 -1.4996013 -1.4985436 -1.4974124 -1.4964545 -0.3176546 -0.1374995 -0.0994913 -0.0752171 0.1958570 0.2350014 0.2987628 0.4014829 0.4503247 0.4590168 0.4960220 0.4973182 0.5127844 0.5163688 0.5268621 0.5410771 0.5549212 0.5609052 0.7026141 0.7548589 0.8621160 0.8791728 0.9190378 0.9500259 1.0150370 1.0222660 1.0374804 1.1355566 1.1427513 1.2637482 1.2870697 1.2955445 1.3299265 1.3466026 1.3553579 1.3653281 1.4148723 1.4411176 1.4761753 1.4856529 1.5043801 1.5355279 1.5450671 1.6260511 1.6323500 1.6555871 1.6649892 1.6892728 1.7272094 1.8978224 1.9343640 1.9521143 1.9938296 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= 0.12500 0.04545 0.04444 854 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141160 -6.5140953 -6.5140569 -6.5140560 -6.5119926 -6.5119851 -6.5116793 -6.5116686 -6.5045865 -6.5045826 -6.5045611 -6.5044648 -5.7619173 -5.7619122 -3.3037247 -3.3037166 -3.2772299 -3.2772279 -3.2565100 -3.2565090 -1.5163437 -1.5156457 -1.5101098 -1.5099245 -1.5091403 -1.5077903 -1.5057195 -1.5048362 -1.5035404 -1.5030945 -1.5029115 -1.5021250 -1.5020813 -1.5020218 -1.5012747 -1.5010802 -1.4995836 -1.4985246 -1.4974044 -1.4964275 -0.3160608 -0.1361578 -0.0981093 -0.0738296 0.1974770 0.2363895 0.2997843 0.4019995 0.4504167 0.4594862 0.4960802 0.4974499 0.5123134 0.5157092 0.5269215 0.5396663 0.5544461 0.5609999 0.7021323 0.7432488 0.8620101 0.8796655 0.9117306 0.9440158 0.9967572 1.0026779 1.0397981 1.1439526 1.1546583 1.2659762 1.2999846 1.3044434 1.3267770 1.3399407 1.3503109 1.3630175 1.4129286 1.4373469 1.4576616 1.4764095 1.5188364 1.5435203 1.5624414 1.6203570 1.6369765 1.6504157 1.6698613 1.7205054 1.7509823 1.8691321 1.9302385 1.9487165 1.9817857 1.9921453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.06667 855 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141189 -6.5140969 -6.5140601 -6.5140593 -6.5119921 -6.5119852 -6.5116769 -6.5116685 -6.5045838 -6.5045810 -6.5045599 -6.5044657 -5.7619156 -5.7619106 -3.3037531 -3.3037456 -3.2772267 -3.2772254 -3.2565074 -3.2565064 -1.5161720 -1.5154620 -1.5098886 -1.5097171 -1.5092064 -1.5078708 -1.5057819 -1.5049006 -1.5034737 -1.5030213 -1.5028950 -1.5022005 -1.5021066 -1.5020035 -1.5013424 -1.5011346 -1.4995685 -1.4984919 -1.4973936 -1.4964230 -0.3134063 -0.1339295 -0.0958094 -0.0715228 0.2001689 0.2386955 0.3014584 0.4028335 0.4505285 0.4602749 0.4958652 0.4978568 0.5115268 0.5146571 0.5269993 0.5368229 0.5537924 0.5610514 0.7005067 0.7276403 0.8613301 0.8780825 0.8988508 0.9386827 0.9719584 0.9774648 1.0426747 1.1447155 1.1808273 1.2614863 1.3017915 1.3121998 1.3222497 1.3365853 1.3538531 1.3638784 1.4054107 1.4360864 1.4553721 1.4764879 1.5116574 1.5420736 1.5787337 1.6315004 1.6490165 1.6626723 1.6790400 1.7538676 1.7681706 1.8463570 1.9199489 1.9338326 1.9646561 1.9826851 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.08889 856 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141208 -6.5141035 -6.5140625 -6.5140610 -6.5119914 -6.5119844 -6.5116751 -6.5116680 -6.5045813 -6.5045796 -6.5045579 -6.5044662 -5.7619133 -5.7619083 -3.3037928 -3.3037845 -3.2772227 -3.2772221 -3.2565039 -3.2565025 -1.5159471 -1.5152518 -1.5095994 -1.5094464 -1.5092829 -1.5079436 -1.5058702 -1.5049560 -1.5033766 -1.5029417 -1.5028653 -1.5022995 -1.5021779 -1.5019959 -1.5014301 -1.5011827 -1.4995351 -1.4984684 -1.4973817 -1.4963960 -0.3096936 -0.1308266 -0.0925974 -0.0683056 0.2039212 0.2419087 0.3037407 0.4039440 0.4506142 0.4613883 0.4951835 0.4985645 0.5102961 0.5132960 0.5270724 0.5319462 0.5531408 0.5609062 0.6942519 0.7145233 0.8590076 0.8643794 0.8916918 0.9304580 0.9454748 0.9541476 1.0462280 1.1408023 1.2133094 1.2482260 1.2918231 1.2946393 1.3247370 1.3419615 1.3654073 1.3708494 1.3957135 1.4403224 1.4728063 1.4784002 1.5013260 1.5289483 1.5953523 1.6471989 1.6716809 1.6817116 1.6949758 1.7695958 1.7869965 1.8333709 1.9079979 1.9162710 1.9551840 1.9683521 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.11111 857 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141251 -6.5141088 -6.5140693 -6.5140673 -6.5119908 -6.5119841 -6.5116762 -6.5116673 -6.5045805 -6.5045774 -6.5045564 -6.5044673 -5.7619104 -5.7619055 -3.3038425 -3.3038344 -3.2772181 -3.2772174 -3.2564996 -3.2564984 -1.5156651 -1.5149930 -1.5094535 -1.5092327 -1.5090329 -1.5080832 -1.5059718 -1.5051049 -1.5032901 -1.5028576 -1.5028112 -1.5024174 -1.5023015 -1.5019790 -1.5015354 -1.5013117 -1.4995041 -1.4984621 -1.4973661 -1.4963900 -0.3049267 -0.1268677 -0.0884820 -0.0641908 0.2087160 0.2460111 0.3065671 0.4052723 0.4506401 0.4628031 0.4939386 0.4994009 0.5078322 0.5116851 0.5248969 0.5271562 0.5526298 0.5603479 0.6802943 0.7097439 0.8396505 0.8527005 0.8899694 0.9079945 0.9244052 0.9444448 1.0504430 1.1308157 1.2304289 1.2481251 1.2651818 1.2886370 1.3205465 1.3410296 1.3690082 1.3826655 1.3909179 1.4612534 1.4735578 1.4885113 1.5052877 1.5286102 1.6090714 1.6512418 1.6971644 1.7058363 1.7090019 1.7752035 1.8082260 1.8228281 1.8906621 1.9117735 1.9509716 1.9605392 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.13333 858 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141334 -6.5141187 -6.5140806 -6.5140779 -6.5119909 -6.5119841 -6.5116759 -6.5116666 -6.5045794 -6.5045754 -6.5045546 -6.5044688 -5.7619070 -5.7619024 -3.3039014 -3.3038944 -3.2772126 -3.2772119 -3.2564946 -3.2564935 -1.5153734 -1.5147253 -1.5096279 -1.5088243 -1.5086678 -1.5082682 -1.5061088 -1.5052585 -1.5031977 -1.5027925 -1.5027316 -1.5025616 -1.5024538 -1.5019628 -1.5016659 -1.5014573 -1.4994691 -1.4984400 -1.4973430 -1.4963845 -0.2991109 -0.1220785 -0.0834750 -0.0591969 0.2145294 0.2509797 0.3098464 0.4067404 0.4505880 0.4644553 0.4920335 0.4994476 0.5015112 0.5098689 0.5185179 0.5270821 0.5522925 0.5590635 0.6653521 0.7087506 0.8120974 0.8390284 0.8702244 0.8963231 0.9124131 0.9420959 1.0551816 1.1139591 1.2159929 1.2344063 1.2662656 1.2934273 1.3171518 1.3407739 1.3699745 1.3768460 1.3923010 1.4656012 1.4975723 1.4983504 1.5132582 1.5580980 1.6204034 1.6471615 1.6841944 1.7346770 1.7424172 1.7763791 1.8156786 1.8294132 1.8661493 1.9290374 1.9384968 1.9616425 1.9875191 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.15556 859 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141332 -6.5141290 -6.5140876 -6.5140843 -6.5119902 -6.5119823 -6.5116735 -6.5116656 -6.5045763 -6.5045721 -6.5045520 -6.5044709 -5.7619032 -5.7618987 -3.3039675 -3.3039611 -3.2772065 -3.2772055 -3.2564888 -3.2564875 -1.5149683 -1.5144055 -1.5098003 -1.5085236 -1.5082013 -1.5081860 -1.5062396 -1.5053800 -1.5030986 -1.5027635 -1.5026999 -1.5025985 -1.5025303 -1.5019667 -1.5017584 -1.5015755 -1.4994306 -1.4984043 -1.4973118 -1.4963641 -0.2922535 -0.1164945 -0.0775922 -0.0533489 0.2213295 0.2567821 0.3134575 0.4082348 0.4504568 0.4662103 0.4852926 0.4896558 0.5007122 0.5082517 0.5158994 0.5268673 0.5520774 0.5566610 0.6533912 0.7087987 0.7845316 0.8179527 0.8392398 0.8925881 0.9117766 0.9405814 1.0600460 1.0916722 1.2029807 1.2085326 1.2497454 1.2996065 1.3289373 1.3434380 1.3693837 1.3740696 1.3927044 1.4615007 1.4992001 1.5360603 1.5464264 1.5887831 1.6321043 1.6332115 1.6742219 1.7403638 1.7586600 1.7820869 1.8290564 1.8343088 1.8678552 1.9192571 1.9487250 1.9577633 1.9781483 1.9943771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 4455.010 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.17778 860 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141412 -6.5141387 -6.5141039 -6.5140975 -6.5119908 -6.5119821 -6.5116719 -6.5116669 -6.5045742 -6.5045683 -6.5045490 -6.5044728 -5.7618990 -5.7618947 -3.3040413 -3.3040347 -3.2771998 -3.2771987 -3.2564824 -3.2564814 -1.5145689 -1.5140731 -1.5099924 -1.5087852 -1.5077801 -1.5076597 -1.5064543 -1.5055547 -1.5030772 -1.5028825 -1.5028543 -1.5025262 -1.5024250 -1.5020114 -1.5018333 -1.5017258 -1.4993959 -1.4983679 -1.4972848 -1.4963580 -0.2843641 -0.1101643 -0.0708552 -0.0466811 0.2290731 0.2633709 0.3172361 0.4095521 0.4502428 0.4646463 0.4677900 0.4865715 0.4999514 0.5073129 0.5151498 0.5263485 0.5516093 0.5529877 0.6451161 0.7092707 0.7585375 0.7935537 0.8083168 0.8896871 0.9157634 0.9383160 1.0605436 1.0707158 1.1807411 1.1952759 1.2283799 1.2964907 1.3159083 1.3490496 1.3684417 1.3953277 1.4042169 1.4605988 1.5016853 1.5752916 1.5782876 1.6059913 1.6191053 1.6488182 1.6730002 1.7328753 1.7398595 1.7933249 1.8321913 1.8595866 1.8896547 1.9155161 1.9270903 1.9624285 1.9720641 1.9888357 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1186.102 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.20000 861 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141494 -6.5141337 -6.5141075 -6.5141068 -6.5119868 -6.5119811 -6.5116701 -6.5116647 -6.5045705 -6.5045645 -6.5045453 -6.5044734 -5.7618944 -5.7618903 -3.3041183 -3.3041123 -3.2771919 -3.2771911 -3.2564755 -3.2564744 -1.5140110 -1.5137125 -1.5101420 -1.5089660 -1.5071670 -1.5070518 -1.5065874 -1.5056814 -1.5031266 -1.5030261 -1.5028850 -1.5024763 -1.5022320 -1.5020592 -1.5019218 -1.5016754 -1.4993423 -1.4983396 -1.4972384 -1.4963182 -0.2754548 -0.1031523 -0.0632918 -0.0392378 0.2377055 0.2706760 0.3209775 0.4100764 0.4412631 0.4499778 0.4684384 0.4836790 0.4980493 0.5069524 0.5148371 0.5252337 0.5463957 0.5521235 0.6400664 0.7099161 0.7354108 0.7692855 0.7790721 0.8869384 0.9205897 0.9344383 1.0379313 1.0717477 1.1596166 1.1829912 1.2086748 1.2839040 1.3024859 1.3500502 1.3695581 1.4008858 1.4480071 1.4634933 1.5048778 1.5652516 1.6083529 1.6239299 1.6360072 1.6549309 1.6764602 1.7247385 1.7406966 1.7699518 1.8557456 1.8655685 1.9025259 1.9139320 1.9361653 1.9462697 1.9670406 1.9944391 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.04545 0.22222 862 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141570 -6.5141403 -6.5141193 -6.5141163 -6.5119869 -6.5119816 -6.5116686 -6.5116640 -6.5045690 -6.5045629 -6.5045416 -6.5044745 -5.7618896 -5.7618858 -3.3041999 -3.3041948 -3.2771840 -3.2771835 -3.2564683 -3.2564676 -1.5135797 -1.5133292 -1.5103293 -1.5092041 -1.5067932 -1.5065238 -1.5064226 -1.5058413 -1.5032755 -1.5032043 -1.5028606 -1.5025694 -1.5022495 -1.5020679 -1.5019004 -1.5015629 -1.4992860 -1.4983290 -1.4972331 -1.4962940 -0.2655421 -0.0955488 -0.0549394 -0.0310801 0.2471482 0.2785741 0.3243912 0.4051302 0.4214990 0.4494848 0.4668893 0.4820783 0.4953101 0.5064111 0.5143707 0.5227628 0.5387115 0.5520554 0.6374579 0.7095501 0.7170731 0.7471140 0.7525588 0.8830645 0.9230578 0.9297639 1.0132820 1.0747972 1.1435209 1.1679591 1.1923715 1.2620337 1.2974258 1.3515270 1.3741565 1.4083037 1.4635310 1.4972370 1.5076848 1.5397627 1.6101289 1.6377122 1.6474023 1.6623842 1.6873525 1.7283646 1.7451004 1.7734045 1.8340626 1.8789311 1.8935503 1.9179510 1.9256610 1.9649547 1.9818880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.24444 863 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141668 -6.5141482 -6.5141292 -6.5141237 -6.5119866 -6.5119813 -6.5116669 -6.5116642 -6.5045664 -6.5045582 -6.5045391 -6.5044771 -5.7618847 -5.7618811 -3.3042838 -3.3042787 -3.2771763 -3.2771755 -3.2564606 -3.2564604 -1.5131955 -1.5129690 -1.5104919 -1.5094498 -1.5069463 -1.5061099 -1.5058437 -1.5057465 -1.5034459 -1.5033794 -1.5028552 -1.5026763 -1.5023921 -1.5020299 -1.5017357 -1.5013739 -1.4992241 -1.4982885 -1.4971976 -1.4963403 -0.2546467 -0.0874761 -0.0458457 -0.0222875 0.2572947 0.2868081 0.3270636 0.3845413 0.4167785 0.4484473 0.4627463 0.4820716 0.4918650 0.5047633 0.5134548 0.5173225 0.5314571 0.5520067 0.6366018 0.6985120 0.7130444 0.7278573 0.7306274 0.8769510 0.9149469 0.9305502 0.9914553 1.0758838 1.1335474 1.1516674 1.1785617 1.2402193 1.2959251 1.3547376 1.3801113 1.4170388 1.4662688 1.4993010 1.5193885 1.5465643 1.6020917 1.6213469 1.6500753 1.6646851 1.6942018 1.7496931 1.7599295 1.7969719 1.8173750 1.8626092 1.8941576 1.9017731 1.9206552 1.9855017 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.26667 864 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141781 -6.5141601 -6.5141433 -6.5141355 -6.5119865 -6.5119821 -6.5116657 -6.5116631 -6.5045651 -6.5045573 -6.5045341 -6.5044776 -5.7618799 -5.7618765 -3.3043693 -3.3043637 -3.2771683 -3.2771674 -3.2564534 -3.2564531 -1.5128401 -1.5126301 -1.5106614 -1.5097135 -1.5071164 -1.5062791 -1.5052990 -1.5051081 -1.5036267 -1.5035653 -1.5029945 -1.5028541 -1.5025155 -1.5020343 -1.5015007 -1.5011637 -1.4991533 -1.4982916 -1.4971214 -1.4963360 -0.2427952 -0.0791024 -0.0360743 -0.0129667 0.2679783 0.2946472 0.3282305 0.3613992 0.4155557 0.4457090 0.4578494 0.4814780 0.4876307 0.5002981 0.5102461 0.5121031 0.5265605 0.5519238 0.6369387 0.6860274 0.7088185 0.7123295 0.7191795 0.8676316 0.9011072 0.9304557 0.9740105 1.0751439 1.1271563 1.1380401 1.1657807 1.2229042 1.2971649 1.3588060 1.3861782 1.4268637 1.4614852 1.4847200 1.5146787 1.5703879 1.5966480 1.6158940 1.6474632 1.6558046 1.6847832 1.7708389 1.7925427 1.7989294 1.8151397 1.8622078 1.8830831 1.8906486 1.9288973 1.9730759 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.28889 865 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141873 -6.5141658 -6.5141550 -6.5141498 -6.5119864 -6.5119803 -6.5116661 -6.5116614 -6.5045661 -6.5045518 -6.5045312 -6.5044806 -5.7618750 -5.7618719 -3.3044525 -3.3044475 -3.2771608 -3.2771596 -3.2564465 -3.2564460 -1.5124923 -1.5123341 -1.5107813 -1.5099511 -1.5072654 -1.5064767 -1.5047147 -1.5045849 -1.5037962 -1.5037021 -1.5031693 -1.5029815 -1.5025265 -1.5020098 -1.5012330 -1.5009209 -1.4991108 -1.4982665 -1.4970791 -1.4963678 -0.2300222 -0.0706623 -0.0257086 -0.0032568 0.2788586 0.2991462 0.3263821 0.3445955 0.4128434 0.4397935 0.4540572 0.4750229 0.4842329 0.4942599 0.5063813 0.5103491 0.5226371 0.5517780 0.6380734 0.6753640 0.6973849 0.7033896 0.7194228 0.8544547 0.8850659 0.9254877 0.9616505 1.0740599 1.1144372 1.1351137 1.1540766 1.2131668 1.3006019 1.3619043 1.3914665 1.4376536 1.4418944 1.4827224 1.5076170 1.5632059 1.5825020 1.6267752 1.6414416 1.6633707 1.6825458 1.7542525 1.7941915 1.8083239 1.8379500 1.8585802 1.8842697 1.8975262 1.9526308 1.9595535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.31111 866 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141887 -6.5141728 -6.5141650 -6.5141621 -6.5119837 -6.5119811 -6.5116643 -6.5116616 -6.5045637 -6.5045495 -6.5045276 -6.5044826 -5.7618704 -5.7618674 -3.3045337 -3.3045277 -3.2771534 -3.2771518 -3.2564397 -3.2564389 -1.5121846 -1.5120760 -1.5108332 -1.5101592 -1.5073879 -1.5066553 -1.5042231 -1.5041974 -1.5038530 -1.5037347 -1.5033749 -1.5031272 -1.5024711 -1.5019995 -1.5009524 -1.5006421 -1.4990327 -1.4982709 -1.4970209 -1.4964086 -0.2163712 -0.0624841 -0.0148584 0.0066623 0.2867446 0.2946823 0.3254014 0.3395197 0.4066616 0.4307245 0.4497968 0.4664074 0.4800208 0.4904947 0.5042143 0.5092159 0.5187345 0.5515438 0.6397203 0.6664905 0.6903599 0.6980336 0.7220187 0.8376880 0.8686724 0.9155286 0.9527887 1.0729215 1.0988843 1.1351287 1.1484245 1.2114809 1.3054513 1.3607192 1.3954661 1.4209826 1.4492576 1.4840930 1.4959219 1.5503839 1.5769763 1.6050644 1.6323284 1.6815090 1.6993373 1.7426702 1.7741045 1.7979969 1.8458265 1.8618012 1.9028303 1.9242135 1.9483356 1.9966911 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5619.226 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2644.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.04545 0.33333 867 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141934 -6.5141778 -6.5141710 -6.5141676 -6.5119825 -6.5119804 -6.5116619 -6.5116600 -6.5045606 -6.5045465 -6.5045239 -6.5044831 -5.7618658 -5.7618633 -3.3046090 -3.3046036 -3.2771458 -3.2771445 -3.2564327 -3.2564323 -1.5119262 -1.5118993 -1.5108006 -1.5103350 -1.5075033 -1.5068032 -1.5041774 -1.5041375 -1.5037025 -1.5036126 -1.5032722 -1.5030116 -1.5024168 -1.5019757 -1.5006723 -1.5003678 -1.4989597 -1.4982638 -1.4969663 -1.4964130 -0.2019016 -0.0550208 -0.0036672 0.0165646 0.2732556 0.3021148 0.3262712 0.3426833 0.3965203 0.4172119 0.4454541 0.4620632 0.4742215 0.4873998 0.5019771 0.5098838 0.5148932 0.5511957 0.6416484 0.6599236 0.6875084 0.6958887 0.7254696 0.8187918 0.8525732 0.9031872 0.9441028 1.0655369 1.0893866 1.1332221 1.1530436 1.2159729 1.3103634 1.3516181 1.3976915 1.4049095 1.4614115 1.4813217 1.4859706 1.5410976 1.5688406 1.5933476 1.6176526 1.6819994 1.6974684 1.7520135 1.7659893 1.7826354 1.8390572 1.8577975 1.9134367 1.9559584 1.9790247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 695 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 695 4 allocate phsc 0.0 MB dimensions 695 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5595.040 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5595.040 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2486.684 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.35556 868 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142006 -6.5141831 -6.5141793 -6.5141739 -6.5119811 -6.5119796 -6.5116618 -6.5116586 -6.5045595 -6.5045460 -6.5045208 -6.5044875 -5.7618615 -5.7618595 -3.3046786 -3.3046748 -3.2771386 -3.2771380 -3.2564278 -3.2564268 -1.5118453 -1.5117121 -1.5107379 -1.5104734 -1.5076190 -1.5069449 -1.5043062 -1.5042836 -1.5038075 -1.5037477 -1.5027546 -1.5026380 -1.5023572 -1.5019451 -1.5004013 -1.5001107 -1.4989401 -1.4982499 -1.4969238 -1.4964445 -0.1866904 -0.0488815 0.0076708 0.0261843 0.2565767 0.3111201 0.3231332 0.3516664 0.3838837 0.4005698 0.4438059 0.4581354 0.4694211 0.4841256 0.4992984 0.5089318 0.5143910 0.5507046 0.6436728 0.6557121 0.6877217 0.6960384 0.7295463 0.7995481 0.8368496 0.8906768 0.9338976 1.0471411 1.0916717 1.1350862 1.1623952 1.2245109 1.3113917 1.3383440 1.3875305 1.4016475 1.4674189 1.4747015 1.4885504 1.5333015 1.5556867 1.5958041 1.6016693 1.6689375 1.6924246 1.7297959 1.7566196 1.8011677 1.8377160 1.8532093 1.9121964 1.9958167 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4858.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.37778 869 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142065 -6.5141949 -6.5141881 -6.5141833 -6.5119848 -6.5119813 -6.5116623 -6.5116578 -6.5045581 -6.5045459 -6.5045189 -6.5044908 -5.7618578 -5.7618561 -3.3047421 -3.3047386 -3.2771329 -3.2771323 -3.2564230 -3.2564215 -1.5118800 -1.5116312 -1.5106974 -1.5105809 -1.5077344 -1.5071196 -1.5044363 -1.5044190 -1.5040061 -1.5038769 -1.5023504 -1.5022965 -1.5022637 -1.5018965 -1.5001684 -1.4999021 -1.4988729 -1.4982755 -1.4969282 -1.4964842 -0.1708381 -0.0448227 0.0189028 0.0352319 0.2427535 0.3148169 0.3192123 0.3625404 0.3701202 0.3861470 0.4439456 0.4514975 0.4676609 0.4805788 0.4965442 0.5046221 0.5181543 0.5500582 0.6456705 0.6534044 0.6899625 0.6978049 0.7339769 0.7813344 0.8218392 0.8790377 0.9225758 1.0253299 1.0992309 1.1417408 1.1742566 1.2353975 1.2995081 1.3326364 1.3718822 1.3991570 1.4602123 1.4844292 1.4938044 1.5213507 1.5521871 1.5841609 1.6042271 1.6489993 1.6904590 1.7079154 1.7372052 1.8022495 1.8413976 1.8602391 1.9264218 1.9929703 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.40000 870 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142142 -6.5142019 -6.5141973 -6.5141866 -6.5119853 -6.5119810 -6.5116616 -6.5116590 -6.5045565 -6.5045461 -6.5045155 -6.5044936 -5.7618546 -5.7618532 -3.3047969 -3.3047937 -3.2771279 -3.2771272 -3.2564185 -3.2564173 -1.5119453 -1.5116178 -1.5106171 -1.5105112 -1.5078234 -1.5072845 -1.5045614 -1.5045419 -1.5041788 -1.5040386 -1.5022861 -1.5021372 -1.5018811 -1.5017090 -1.4999019 -1.4997151 -1.4988034 -1.4983050 -1.4968844 -1.4965085 -0.1544800 -0.0436547 0.0296963 0.0434201 0.2333003 0.3071622 0.3186999 0.3537507 0.3733412 0.3816004 0.4417128 0.4470873 0.4669424 0.4766407 0.4939406 0.5000078 0.5227742 0.5492164 0.6475361 0.6524405 0.6932186 0.7008950 0.7380437 0.7652115 0.8084219 0.8683037 0.9118485 1.0032162 1.1097095 1.1522021 1.1880070 1.2469129 1.2790644 1.3301194 1.3560837 1.3929661 1.4589829 1.4841263 1.5021924 1.5187641 1.5495760 1.5737099 1.6115144 1.6296854 1.6814723 1.6919565 1.7189169 1.7909803 1.8393560 1.8729422 1.9491795 1.9856846 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 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= 0.12500 0.04545 0.42222 871 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142128 -6.5142080 -6.5142002 -6.5119858 -6.5119818 -6.5116636 -6.5116613 -6.5045575 -6.5045468 -6.5045152 -6.5044967 -5.7618521 -5.7618509 -3.3048429 -3.3048399 -3.2771239 -3.2771230 -3.2564148 -3.2564144 -1.5120217 -1.5116902 -1.5105474 -1.5104475 -1.5078842 -1.5075554 -1.5047020 -1.5046715 -1.5043324 -1.5042242 -1.5022539 -1.5021115 -1.5015659 -1.5014866 -1.4997218 -1.4995633 -1.4987462 -1.4983688 -1.4968592 -1.4965504 -0.1377978 -0.0460291 0.0396263 0.0504627 0.2289016 0.2964961 0.3136098 0.3380407 0.3784668 0.3910169 0.4341332 0.4487854 0.4651664 0.4725416 0.4915890 0.4958101 0.5275603 0.5481422 0.6491428 0.6523167 0.6966248 0.7052322 0.7394953 0.7526977 0.7983008 0.8575705 0.9041535 0.9818943 1.1224651 1.1653896 1.2032162 1.2524080 1.2614217 1.3231706 1.3413504 1.3873951 1.4562195 1.4822472 1.5086690 1.5284947 1.5416634 1.5721220 1.6140405 1.6168256 1.6615022 1.6862904 1.7032777 1.7760590 1.8406786 1.8838445 1.9423337 1.9947731 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 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 = 0.3 K= 0.12500 0.04545 0.44444 872 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142171 -6.5142138 -6.5142021 -6.5119870 -6.5119839 -6.5116623 -6.5116591 -6.5045563 -6.5045467 -6.5045128 -6.5045002 -5.7618499 -5.7618491 -3.3048773 -3.3048748 -3.2771206 -3.2771196 -3.2564123 -3.2564115 -1.5120649 -1.5117878 -1.5104607 -1.5103866 -1.5079125 -1.5076224 -1.5047750 -1.5047282 -1.5044363 -1.5043340 -1.5022208 -1.5021057 -1.5013100 -1.5012710 -1.4995678 -1.4994506 -1.4986804 -1.4983910 -1.4968454 -1.4966135 -0.1210384 -0.0521753 0.0481743 0.0560276 0.2295554 0.2841446 0.3066640 0.3245589 0.3850345 0.4036927 0.4263541 0.4515156 0.4605007 0.4692244 0.4895670 0.4925729 0.5321388 0.5467813 0.6503926 0.6526667 0.6999008 0.7106211 0.7341892 0.7460952 0.7940273 0.8458453 0.9015646 0.9620717 1.1371769 1.1803257 1.2191408 1.2331615 1.2629494 1.3138065 1.3295181 1.3822988 1.4505595 1.4898832 1.5043475 1.5399066 1.5428523 1.5690447 1.6062406 1.6190776 1.6408039 1.6785594 1.6961816 1.7595555 1.8465322 1.8943132 1.9268498 1.9788414 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.46667 873 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142303 -6.5142206 -6.5142164 -6.5142098 -6.5119819 -6.5119801 -6.5116587 -6.5116571 -6.5045568 -6.5045457 -6.5045093 -6.5044972 -5.7618483 -5.7618479 -3.3049002 -3.3048993 -3.2771170 -3.2771162 -3.2564101 -3.2564100 -1.5120588 -1.5118634 -1.5103881 -1.5103195 -1.5079338 -1.5077009 -1.5048560 -1.5047594 -1.5045549 -1.5044382 -1.5021424 -1.5020284 -1.5011405 -1.5011082 -1.4994482 -1.4993784 -1.4985985 -1.4984031 -1.4967846 -1.4966369 -0.1045376 -0.0618067 0.0547530 0.0597110 0.2345545 0.2711382 0.3008852 0.3147910 0.3927693 0.4161913 0.4188992 0.4523077 0.4553480 0.4664266 0.4880596 0.4905250 0.5362326 0.5450575 0.6512221 0.6531614 0.7032131 0.7165074 0.7265605 0.7404080 0.7966651 0.8334321 0.9043797 0.9445204 1.1536010 1.1957937 1.2114079 1.2345059 1.2593718 1.2994192 1.3302400 1.3734819 1.4509186 1.4899124 1.5037933 1.5433006 1.5517511 1.5687963 1.6027882 1.6194394 1.6237335 1.6659014 1.7011259 1.7427777 1.8558968 1.8977990 1.9195706 1.9619535 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1143.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.04545 0.48889 874 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142289 -6.5142254 -6.5142150 -6.5142140 -6.5119819 -6.5119806 -6.5116600 -6.5116582 -6.5045569 -6.5045466 -6.5045078 -6.5044993 -5.7618475 -5.7618474 -3.3049119 -3.3049114 -3.2771161 -3.2771153 -3.2564094 -3.2564091 -1.5120481 -1.5119600 -1.5103970 -1.5103047 -1.5078332 -1.5077838 -1.5048797 -1.5048148 -1.5045836 -1.5045127 -1.5021343 -1.5020489 -1.5010653 -1.5010314 -1.4993959 -1.4993791 -1.4985298 -1.4984573 -1.4967474 -1.4966707 -0.0887482 -0.0742593 0.0586922 0.0612135 0.2419259 0.2596967 0.2977160 0.3096671 0.3998816 0.4120570 0.4270970 0.4443091 0.4580002 0.4637306 0.4872823 0.4895504 0.5395355 0.5429990 0.6516260 0.6534879 0.7061571 0.7187695 0.7250296 0.7337274 0.8030996 0.8226408 0.9105392 0.9311328 1.1715476 1.1908192 1.2090836 1.2378599 1.2629943 1.2823973 1.3394547 1.3621928 1.4570354 1.4776567 1.5178193 1.5325301 1.5582331 1.5825209 1.5980537 1.6014915 1.6295855 1.6547567 1.7122682 1.7266024 1.8663485 1.8880894 1.9287896 1.9462217 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 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1178.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.00000 875 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140954 -6.5140520 -6.5140517 -6.5119963 -6.5119874 -6.5116818 -6.5116736 -6.5045893 -6.5045869 -6.5045620 -6.5044671 -5.7619187 -5.7619136 -3.3037019 -3.3036928 -3.2772328 -3.2772304 -3.2565121 -3.2565112 -1.5164572 -1.5158231 -1.5102927 -1.5100820 -1.5090593 -1.5078060 -1.5056144 -1.5047841 -1.5036029 -1.5031571 -1.5029363 -1.5021089 -1.5020666 -1.5019509 -1.5012321 -1.5010663 -1.4996354 -1.4986112 -1.4974514 -1.4964814 -0.3166586 -0.1467612 -0.0980069 -0.0708887 0.1970883 0.2319486 0.3065165 0.3887704 0.4550772 0.4656907 0.4956025 0.4981208 0.5122460 0.5166242 0.5264462 0.5414513 0.5546267 0.5608614 0.7050316 0.7612805 0.8366759 0.8731966 0.9259687 0.9469805 1.0221135 1.0329027 1.0576295 1.1284088 1.1395134 1.2452763 1.2735664 1.3000313 1.3377703 1.3508209 1.3609601 1.3686022 1.4297092 1.4410666 1.4790376 1.5016279 1.5162880 1.5220534 1.5405846 1.6175381 1.6334782 1.6458744 1.6835139 1.6953155 1.7182484 1.8994429 1.9044435 1.9119907 1.9907960 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1175.336 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.02222 876 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141117 -6.5140970 -6.5140538 -6.5140516 -6.5119960 -6.5119859 -6.5116821 -6.5116733 -6.5045891 -6.5045861 -6.5045627 -6.5044665 -5.7619183 -5.7619133 -3.3037078 -3.3036983 -3.2772321 -3.2772297 -3.2565115 -3.2565109 -1.5164253 -1.5158144 -1.5102486 -1.5100269 -1.5090678 -1.5077912 -1.5056717 -1.5047983 -1.5035973 -1.5031555 -1.5029263 -1.5021044 -1.5020687 -1.5019985 -1.5012424 -1.5010647 -1.4996300 -1.4986029 -1.4974560 -1.4964572 -0.3161275 -0.1463015 -0.0975497 -0.0704347 0.1976227 0.2324226 0.3068552 0.3889889 0.4550892 0.4656873 0.4956685 0.4982208 0.5120713 0.5163998 0.5264902 0.5410520 0.5544636 0.5609138 0.7049152 0.7569956 0.8367853 0.8733954 0.9228946 0.9452425 1.0150448 1.0255648 1.0584460 1.1332182 1.1425283 1.2479612 1.2777173 1.3043925 1.3357820 1.3499040 1.3575546 1.3662748 1.4292368 1.4345317 1.4825881 1.4982896 1.5080844 1.5330954 1.5462842 1.6176060 1.6300974 1.6584359 1.6794375 1.6907484 1.7357748 1.8775360 1.9081372 1.9265548 1.9794163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.04444 877 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141145 -6.5140948 -6.5140560 -6.5140551 -6.5119945 -6.5119870 -6.5116812 -6.5116736 -6.5045876 -6.5045859 -6.5045630 -6.5044670 -5.7619172 -5.7619123 -3.3037246 -3.3037163 -3.2772303 -3.2772282 -3.2565100 -3.2565096 -1.5163326 -1.5156778 -1.5101271 -1.5099145 -1.5091128 -1.5078261 -1.5056962 -1.5048378 -1.5035585 -1.5031115 -1.5029302 -1.5021091 -1.5020654 -1.5020362 -1.5012883 -1.5010979 -1.4996243 -1.4985982 -1.4974585 -1.4964584 -0.3145346 -0.1449243 -0.0961791 -0.0690747 0.1992233 0.2338426 0.3078616 0.3896389 0.4551167 0.4656749 0.4958386 0.4984961 0.5115641 0.5157536 0.5266116 0.5397047 0.5540127 0.5610494 0.7044128 0.7453591 0.8370384 0.8735821 0.9124942 0.9424104 0.9963085 1.0068040 1.0603960 1.1398051 1.1561534 1.2520069 1.2908350 1.3116086 1.3261331 1.3501416 1.3526493 1.3589650 1.4270962 1.4337508 1.4690692 1.4904548 1.5146648 1.5392772 1.5640090 1.6183991 1.6412606 1.6540841 1.6823397 1.7110432 1.7562750 1.8569694 1.9059066 1.9360135 1.9641855 1.9937814 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 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 = 0.3 K= 0.12500 0.09091 0.06667 878 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141185 -6.5140980 -6.5140599 -6.5140578 -6.5119937 -6.5119859 -6.5116793 -6.5116718 -6.5045860 -6.5045825 -6.5045616 -6.5044677 -5.7619155 -5.7619106 -3.3037535 -3.3037454 -3.2772272 -3.2772255 -3.2565075 -3.2565066 -1.5161710 -1.5155092 -1.5099054 -1.5097156 -1.5091836 -1.5078955 -1.5057526 -1.5049048 -1.5034786 -1.5030508 -1.5029012 -1.5021832 -1.5021279 -1.5020327 -1.5013568 -1.5011439 -1.4995905 -1.4985546 -1.4974355 -1.4964539 -0.3118815 -0.1426357 -0.0938986 -0.0668138 0.2018825 0.2362037 0.3095080 0.3906996 0.4551328 0.4656617 0.4960087 0.4988914 0.5107471 0.5147505 0.5267824 0.5369795 0.5533885 0.5611870 0.7026757 0.7297996 0.8372162 0.8710947 0.8973626 0.9397913 0.9708450 0.9822340 1.0630068 1.1412205 1.1817120 1.2521539 1.2964021 1.3098356 1.3237379 1.3344370 1.3598320 1.3648474 1.4188045 1.4423332 1.4598616 1.4868180 1.5041321 1.5527601 1.5788877 1.6264634 1.6476834 1.6712147 1.6857864 1.7423727 1.7667231 1.8470320 1.9002419 1.9313376 1.9516863 1.9756545 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.08889 879 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141203 -6.5141042 -6.5140641 -6.5140621 -6.5119929 -6.5119844 -6.5116783 -6.5116707 -6.5045840 -6.5045806 -6.5045592 -6.5044680 -5.7619132 -5.7619084 -3.3037926 -3.3037849 -3.2772231 -3.2772218 -3.2565040 -3.2565030 -1.5159402 -1.5152983 -1.5095986 -1.5094539 -1.5092862 -1.5079731 -1.5058550 -1.5049624 -1.5033903 -1.5029815 -1.5028588 -1.5022791 -1.5021677 -1.5020237 -1.5014485 -1.5012228 -1.4995659 -1.4985290 -1.4974160 -1.4964224 -0.3081707 -0.1394469 -0.0907151 -0.0636616 0.2055872 0.2394961 0.3117459 0.3921389 0.4550993 0.4656528 0.4959916 0.4993355 0.5095201 0.5135084 0.5269431 0.5323091 0.5527612 0.5611971 0.6960242 0.7169963 0.8368274 0.8569571 0.8890620 0.9305389 0.9454855 0.9589536 1.0660877 1.1380839 1.2133886 1.2452602 1.2801702 1.2949254 1.3267676 1.3364709 1.3661921 1.3799231 1.4064079 1.4470275 1.4683917 1.4854973 1.5026987 1.5500249 1.5886162 1.6457367 1.6687039 1.6878460 1.6892906 1.7636337 1.7842049 1.8395335 1.8926542 1.9273528 1.9336279 1.9612713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2771.712 Mflops Seclr4(Backtransform (CPU)) : 0.010 1187.141 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.11111 880 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141259 -6.5141120 -6.5140711 -6.5140702 -6.5119929 -6.5119854 -6.5116752 -6.5116697 -6.5045805 -6.5045796 -6.5045569 -6.5044694 -5.7619103 -5.7619056 -3.3038425 -3.3038348 -3.2772185 -3.2772173 -3.2564996 -3.2564987 -1.5156689 -1.5150325 -1.5094648 -1.5092506 -1.5090857 -1.5081471 -1.5059554 -1.5051060 -1.5033037 -1.5029030 -1.5027746 -1.5023936 -1.5022916 -1.5020047 -1.5015473 -1.5013145 -1.4995379 -1.4985245 -1.4973985 -1.4964180 -0.3034064 -0.1353736 -0.0866382 -0.0596323 0.2103172 0.2437060 0.3145018 0.3939078 0.4549744 0.4656216 0.4954991 0.4996905 0.5072470 0.5121034 0.5253325 0.5273385 0.5522643 0.5608619 0.6817188 0.7124536 0.8310367 0.8361979 0.8871885 0.9049770 0.9226873 0.9504245 1.0694157 1.1293560 1.2277235 1.2472668 1.2661183 1.2761414 1.3227271 1.3399372 1.3733814 1.3839653 1.4021939 1.4605715 1.4708873 1.4944562 1.5201793 1.5420573 1.5998039 1.6524823 1.6833601 1.7019025 1.7110768 1.7777949 1.8123511 1.8262457 1.8792983 1.9204197 1.9250094 1.9584553 1.9999377 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.13333 881 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141181 -6.5140785 -6.5140776 -6.5119890 -6.5119806 -6.5116750 -6.5116677 -6.5045780 -6.5045736 -6.5045533 -6.5044699 -5.7619069 -5.7619024 -3.3039012 -3.3038939 -3.2772124 -3.2772119 -3.2564944 -3.2564935 -1.5153599 -1.5147278 -1.5095915 -1.5088043 -1.5086645 -1.5082724 -1.5060803 -1.5052586 -1.5032146 -1.5028198 -1.5026962 -1.5025063 -1.5023847 -1.5019800 -1.5016317 -1.5014411 -1.4994475 -1.4984917 -1.4973573 -1.4963725 -0.2975937 -0.1304395 -0.0816808 -0.0547448 0.2160466 0.2488153 0.3176725 0.3959464 0.4547236 0.4655053 0.4943382 0.4982198 0.5026123 0.5102762 0.5193183 0.5272565 0.5519291 0.5599153 0.6665397 0.7115436 0.8042557 0.8298798 0.8699516 0.8860343 0.9071796 0.9491782 1.0724657 1.1143009 1.2138124 1.2312783 1.2657320 1.2841767 1.3204170 1.3390003 1.3724436 1.3767264 1.4077836 1.4625524 1.4954770 1.5132099 1.5274173 1.5594890 1.6112861 1.6381640 1.6818404 1.7329346 1.7441063 1.7790183 1.8143896 1.8393808 1.8624442 1.9121414 1.9324629 1.9564819 1.9867512 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 96 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)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.15556 882 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141337 -6.5141301 -6.5140919 -6.5140860 -6.5119897 -6.5119810 -6.5116730 -6.5116673 -6.5045767 -6.5045715 -6.5045507 -6.5044720 -5.7619031 -5.7618988 -3.3039676 -3.3039612 -3.2772063 -3.2772055 -3.2564887 -3.2564880 -1.5149592 -1.5144361 -1.5097856 -1.5085634 -1.5082742 -1.5081859 -1.5062255 -1.5053962 -1.5031382 -1.5028048 -1.5026936 -1.5025608 -1.5024595 -1.5019926 -1.5017637 -1.5015805 -1.4994166 -1.4984587 -1.4973300 -1.4963675 -0.2907403 -0.1246762 -0.0758614 -0.0490281 0.2227386 0.2547988 0.3211149 0.3981668 0.4543131 0.4651462 0.4852169 0.4926580 0.5011720 0.5083772 0.5170720 0.5271022 0.5516719 0.5580236 0.6543396 0.7116267 0.7769088 0.8168974 0.8394633 0.8734260 0.9068787 0.9486942 1.0731479 1.0953441 1.2013200 1.2060352 1.2507255 1.2880991 1.3277583 1.3434497 1.3699946 1.3794641 1.4076825 1.4610318 1.5236360 1.5328341 1.5441618 1.5833621 1.6148794 1.6320090 1.6829084 1.7439452 1.7645505 1.7843518 1.8102298 1.8358894 1.8850373 1.9018255 1.9421009 1.9543957 1.9742696 1.9932264 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.17778 883 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141383 -6.5141330 -6.5140999 -6.5140942 -6.5119878 -6.5119807 -6.5116712 -6.5116674 -6.5045729 -6.5045691 -6.5045488 -6.5044727 -5.7618989 -5.7618947 -3.3040404 -3.3040342 -3.2771993 -3.2771987 -3.2564823 -3.2564813 -1.5145085 -1.5140756 -1.5099457 -1.5087465 -1.5077474 -1.5076512 -1.5063869 -1.5055417 -1.5031297 -1.5028381 -1.5027811 -1.5025064 -1.5024080 -1.5020156 -1.5018610 -1.5016433 -1.4993711 -1.4984401 -1.4972922 -1.4963402 -0.2828556 -0.1181270 -0.0692033 -0.0425177 0.2303458 0.2616234 0.3246349 0.4004274 0.4536930 0.4642598 0.4650530 0.4905900 0.5001674 0.5072141 0.5167454 0.5265798 0.5512719 0.5549823 0.6458477 0.7119920 0.7513691 0.7966589 0.8089843 0.8659764 0.9112645 0.9473964 1.0610447 1.0844969 1.1829447 1.1904942 1.2317161 1.2840444 1.3108714 1.3505104 1.3787127 1.4048126 1.4053976 1.4621107 1.5265244 1.5557164 1.5705822 1.5989444 1.6150207 1.6529986 1.6858373 1.7338633 1.7536421 1.7816827 1.8298406 1.8518321 1.8882408 1.9197482 1.9252672 1.9615329 1.9703822 1.9869586 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.20000 884 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141489 -6.5141325 -6.5141098 -6.5141073 -6.5119904 -6.5119843 -6.5116708 -6.5116682 -6.5045725 -6.5045671 -6.5045463 -6.5044768 -5.7618944 -5.7618904 -3.3041182 -3.3041128 -3.2771922 -3.2771919 -3.2564758 -3.2564750 -1.5140119 -1.5137289 -1.5101748 -1.5090355 -1.5071598 -1.5070513 -1.5065758 -1.5056829 -1.5032134 -1.5030169 -1.5028037 -1.5025387 -1.5022761 -1.5020711 -1.5018986 -1.5016833 -1.4993359 -1.4984263 -1.4973065 -1.4963802 -0.2739521 -0.1108507 -0.0617384 -0.0352627 0.2388049 0.2692400 0.3279568 0.4023560 0.4417480 0.4526918 0.4624962 0.4886133 0.4982232 0.5066409 0.5166853 0.5253088 0.5487923 0.5524421 0.6406213 0.7117873 0.7294958 0.7740056 0.7799399 0.8620189 0.9165744 0.9441724 1.0375025 1.0816570 1.1658280 1.1771858 1.2138730 1.2740016 1.2967348 1.3484489 1.3828043 1.4056863 1.4497044 1.4649663 1.5230944 1.5429934 1.5982321 1.6172514 1.6429502 1.6634208 1.6877429 1.7292844 1.7463867 1.7598499 1.8567216 1.8640889 1.8847202 1.9140745 1.9446530 1.9523791 1.9662174 1.9982961 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.22222 885 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141578 -6.5141431 -6.5141194 -6.5141186 -6.5119894 -6.5119833 -6.5116704 -6.5116687 -6.5045704 -6.5045646 -6.5045441 -6.5044792 -5.7618896 -5.7618859 -3.3041999 -3.3041953 -3.2771848 -3.2771841 -3.2564682 -3.2564680 -1.5136448 -1.5133711 -1.5103339 -1.5092573 -1.5067940 -1.5065586 -1.5064251 -1.5058597 -1.5033495 -1.5031993 -1.5027961 -1.5026098 -1.5023102 -1.5021242 -1.5018834 -1.5015768 -1.4992804 -1.4983994 -1.4972667 -1.4964107 -0.2640464 -0.1029286 -0.0535074 -0.0273277 0.2480296 0.2775708 0.3306681 0.4015828 0.4195546 0.4506686 0.4598615 0.4870041 0.4956102 0.5059060 0.5162467 0.5226238 0.5429674 0.5519679 0.6378798 0.7050252 0.7179108 0.7527626 0.7532753 0.8586524 0.9215524 0.9378674 1.0135300 1.0769588 1.1528690 1.1640731 1.1991841 1.2559676 1.2901311 1.3468098 1.3878170 1.4101897 1.4659984 1.4942671 1.5081617 1.5390901 1.6016876 1.6355818 1.6665425 1.6729903 1.6800091 1.7277039 1.7409599 1.7741361 1.8467275 1.8630320 1.8857893 1.9235575 1.9399747 1.9583208 1.9786113 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.24444 886 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141693 -6.5141488 -6.5141317 -6.5141273 -6.5119882 -6.5119810 -6.5116701 -6.5116673 -6.5045714 -6.5045603 -6.5045404 -6.5044808 -5.7618848 -5.7618812 -3.3042846 -3.3042787 -3.2771769 -3.2771759 -3.2564617 -3.2564606 -1.5132281 -1.5130089 -1.5104944 -1.5094859 -1.5069348 -1.5061403 -1.5058621 -1.5057775 -1.5035209 -1.5033798 -1.5028924 -1.5026822 -1.5024614 -1.5020276 -1.5017285 -1.5013938 -1.4992465 -1.4983847 -1.4972097 -1.4963876 -0.2531593 -0.0944719 -0.0445633 -0.0187983 0.2579008 0.2864578 0.3320251 0.3861213 0.4120851 0.4460688 0.4574439 0.4854456 0.4926426 0.5041838 0.5147946 0.5180606 0.5368191 0.5517930 0.6369253 0.6915428 0.7163175 0.7298907 0.7356462 0.8542073 0.9232168 0.9293438 0.9922675 1.0699364 1.1372976 1.1589095 1.1874351 1.2352135 1.2880688 1.3470982 1.3937357 1.4170736 1.4585272 1.4898057 1.5329052 1.5479808 1.6011017 1.6309940 1.6555250 1.6683905 1.6917599 1.7395207 1.7626402 1.7918112 1.8356798 1.8528910 1.8851737 1.9145801 1.9321731 1.9783677 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.09091 0.26667 887 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141783 -6.5141592 -6.5141441 -6.5141350 -6.5119863 -6.5119786 -6.5116668 -6.5116645 -6.5045690 -6.5045523 -6.5045336 -6.5044818 -5.7618799 -5.7618765 -3.3043690 -3.3043636 -3.2771682 -3.2771675 -3.2564540 -3.2564529 -1.5128466 -1.5126598 -1.5106306 -1.5097260 -1.5071006 -1.5062990 -1.5052789 -1.5051159 -1.5036919 -1.5035407 -1.5030358 -1.5027795 -1.5024746 -1.5020019 -1.5014795 -1.5011642 -1.4991697 -1.4982502 -1.4971468 -1.4963745 -0.2413175 -0.0856368 -0.0349757 -0.0097885 0.2682365 0.2954380 0.3302573 0.3652301 0.4124729 0.4380700 0.4560091 0.4822397 0.4896885 0.5007572 0.5101774 0.5146950 0.5317125 0.5516347 0.6371918 0.6802183 0.7098502 0.7132982 0.7267647 0.8476270 0.9103334 0.9286148 0.9748087 1.0628689 1.1201273 1.1588839 1.1789130 1.2161858 1.2890129 1.3480949 1.3998641 1.4252915 1.4387611 1.4889228 1.5293778 1.5725642 1.6115589 1.6211727 1.6362263 1.6588992 1.6892217 1.7692460 1.7852392 1.8003187 1.8134499 1.8720594 1.8811607 1.9024771 1.9344662 1.9717195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.09091 0.28889 888 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141874 -6.5141682 -6.5141552 -6.5141509 -6.5119861 -6.5119806 -6.5116656 -6.5116636 -6.5045679 -6.5045508 -6.5045307 -6.5044837 -5.7618751 -5.7618720 -3.3044534 -3.3044476 -3.2771604 -3.2771597 -3.2564471 -3.2564461 -1.5125011 -1.5123575 -1.5107872 -1.5099840 -1.5072559 -1.5064919 -1.5046959 -1.5045959 -1.5038478 -1.5036894 -1.5032716 -1.5029760 -1.5024649 -1.5019823 -1.5012254 -1.5009418 -1.4991045 -1.4982509 -1.4971300 -1.4963844 -0.2285562 -0.0766431 -0.0248357 -0.0004472 0.2786836 0.3019919 0.3231220 0.3516174 0.4117593 0.4282808 0.4546922 0.4752471 0.4864441 0.4965707 0.5052815 0.5125877 0.5273856 0.5514133 0.6382684 0.6713137 0.6965853 0.7051986 0.7264011 0.8382112 0.8925606 0.9262182 0.9609823 1.0577484 1.1039608 1.1554035 1.1760398 1.2039312 1.2920977 1.3471463 1.4032969 1.4196625 1.4353791 1.4903509 1.5194013 1.5742384 1.5997355 1.6141549 1.6367916 1.6709940 1.6856488 1.7650263 1.7789199 1.8053939 1.8362860 1.8774517 1.8832960 1.9055808 1.9545717 1.9629523 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.31111 889 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141898 -6.5141732 -6.5141650 -6.5141624 -6.5119849 -6.5119799 -6.5116645 -6.5116620 -6.5045660 -6.5045482 -6.5045275 -6.5044861 -5.7618702 -5.7618675 -3.3045332 -3.3045283 -3.2771525 -3.2771522 -3.2564398 -3.2564395 -1.5121893 -1.5120690 -1.5108418 -1.5101786 -1.5073778 -1.5066558 -1.5042744 -1.5041583 -1.5038815 -1.5037420 -1.5034161 -1.5031163 -1.5024375 -1.5019596 -1.5009456 -1.5006524 -1.4990502 -1.4982466 -1.4970697 -1.4963939 -0.2149197 -0.0678034 -0.0142601 0.0090398 0.2868414 0.2962742 0.3226380 0.3462629 0.4046828 0.4211126 0.4515651 0.4669779 0.4817093 0.4932357 0.5020027 0.5108623 0.5233728 0.5510985 0.6398682 0.6641594 0.6887558 0.6992551 0.7285879 0.8257150 0.8744293 0.9188489 0.9500379 1.0553487 1.0891006 1.1456915 1.1784232 1.2026007 1.2960153 1.3408297 1.3946094 1.4179343 1.4453037 1.4879590 1.5105254 1.5618442 1.5847415 1.6053890 1.6278917 1.6805857 1.7130713 1.7482617 1.7599115 1.7984428 1.8577926 1.8758544 1.8936078 1.9345877 1.9463104 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1132.749 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.09091 0.33333 890 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141788 -6.5141702 -6.5141677 -6.5119827 -6.5119803 -6.5116622 -6.5116606 -6.5045641 -6.5045454 -6.5045225 -6.5044876 -5.7618657 -5.7618633 -3.3046093 -3.3046040 -3.2771453 -3.2771449 -3.2564333 -3.2564330 -1.5119418 -1.5118786 -1.5108374 -1.5103442 -1.5074926 -1.5068212 -1.5042141 -1.5041738 -1.5037495 -1.5035792 -1.5032643 -1.5030345 -1.5023858 -1.5019347 -1.5006626 -1.5003704 -1.4989796 -1.4982571 -1.4969972 -1.4964519 -0.2004680 -0.0595600 -0.0034004 0.0184439 0.2742034 0.3010086 0.3279520 0.3456889 0.3912254 0.4153576 0.4457485 0.4623051 0.4758354 0.4898377 0.4997516 0.5099714 0.5197958 0.5506677 0.6417556 0.6586732 0.6861788 0.6958397 0.7314977 0.8106168 0.8576366 0.9074768 0.9401585 1.0551795 1.0746904 1.1368017 1.1832606 1.2098376 1.2973341 1.3299750 1.3840174 1.4222389 1.4555561 1.4818506 1.5036669 1.5445134 1.5700313 1.6052132 1.6171452 1.6797129 1.7191372 1.7320988 1.7694555 1.7874070 1.8490527 1.8739218 1.9153288 1.9478436 1.9815833 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.09091 0.35556 891 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142017 -6.5141839 -6.5141821 -6.5141744 -6.5119847 -6.5119807 -6.5116610 -6.5116597 -6.5045629 -6.5045433 -6.5045222 -6.5044900 -5.7618615 -5.7618596 -3.3046786 -3.3046754 -3.2771387 -3.2771384 -3.2564276 -3.2564271 -1.5118651 -1.5117060 -1.5108171 -1.5104980 -1.5076111 -1.5069588 -1.5043391 -1.5043095 -1.5039134 -1.5037247 -1.5027566 -1.5026544 -1.5023295 -1.5019284 -1.5003927 -1.5001188 -1.4989190 -1.4982641 -1.4970026 -1.4964735 -0.1852792 -0.0525274 0.0075480 0.0275109 0.2571081 0.3092188 0.3265056 0.3524474 0.3767431 0.4053827 0.4421093 0.4585919 0.4708501 0.4862777 0.4974605 0.5090062 0.5179139 0.5500855 0.6437437 0.6550114 0.6876321 0.6943388 0.7345101 0.7941853 0.8426405 0.8945134 0.9296867 1.0504777 1.0657381 1.1338544 1.1906876 1.2212979 1.2877917 1.3250582 1.3733317 1.4253323 1.4655147 1.4760526 1.4951194 1.5289737 1.5622761 1.5936480 1.6201052 1.6765282 1.7010148 1.7129181 1.7642657 1.8095921 1.8411125 1.8719346 1.9147261 1.9821362 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.09091 0.37778 892 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5141943 -6.5141900 -6.5141833 -6.5119845 -6.5119817 -6.5116614 -6.5116571 -6.5045622 -6.5045411 -6.5045167 -6.5044906 -5.7618578 -5.7618561 -3.3047417 -3.3047392 -3.2771328 -3.2771322 -3.2564220 -3.2564219 -1.5118640 -1.5116222 -1.5107565 -1.5105642 -1.5077244 -1.5071293 -1.5044829 -1.5044213 -1.5041064 -1.5038778 -1.5023565 -1.5022914 -1.5022404 -1.5018575 -1.5001506 -1.4998908 -1.4988367 -1.4982698 -1.4969377 -1.4964815 -0.1694559 -0.0474971 0.0183421 0.0359894 0.2428855 0.3144037 0.3188466 0.3628640 0.3652412 0.3930065 0.4415350 0.4525758 0.4687709 0.4826428 0.4949398 0.5060004 0.5192822 0.5493430 0.6456993 0.6529991 0.6919931 0.6940759 0.7369876 0.7780903 0.8293042 0.8816415 0.9188429 1.0332213 1.0701877 1.1374395 1.2006288 1.2347786 1.2682080 1.3269368 1.3609689 1.4246273 1.4665780 1.4760826 1.4891260 1.5196353 1.5584016 1.5812781 1.6277553 1.6666185 1.6826190 1.6984324 1.7482394 1.8127577 1.8507911 1.8699282 1.9279300 1.9803713 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.40000 893 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142038 -6.5141965 -6.5141922 -6.5119851 -6.5119819 -6.5116628 -6.5116571 -6.5045622 -6.5045406 -6.5045141 -6.5044944 -5.7618546 -5.7618532 -3.3047971 -3.3047939 -3.2771277 -3.2771272 -3.2564183 -3.2564173 -1.5119276 -1.5116082 -1.5106689 -1.5105084 -1.5078081 -1.5073271 -1.5046263 -1.5045357 -1.5042387 -1.5040331 -1.5022959 -1.5020901 -1.5018914 -1.5017090 -1.4998895 -1.4997030 -1.4988067 -1.4983046 -1.4968983 -1.4965084 -0.1531359 -0.0453554 0.0286809 0.0436547 0.2328984 0.3070946 0.3150014 0.3544314 0.3761587 0.3841238 0.4404828 0.4473437 0.4680937 0.4787199 0.4924216 0.5017875 0.5226457 0.5484059 0.6474832 0.6522424 0.6945165 0.6984346 0.7378074 0.7642128 0.8175509 0.8694001 0.9093755 1.0130360 1.0793709 1.1459710 1.2124861 1.2451114 1.2497647 1.3257430 1.3507821 1.4176066 1.4546301 1.4845978 1.4886880 1.5208994 1.5477445 1.5796978 1.6334848 1.6506411 1.6645969 1.6916808 1.7326439 1.8024122 1.8494686 1.8791855 1.9451596 1.9784224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.42222 894 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142211 -6.5142122 -6.5142072 -6.5142006 -6.5119865 -6.5119825 -6.5116607 -6.5116585 -6.5045607 -6.5045422 -6.5045132 -6.5044948 -5.7618521 -5.7618509 -3.3048428 -3.3048398 -3.2771238 -3.2771229 -3.2564148 -3.2564137 -1.5120109 -1.5116725 -1.5105655 -1.5104346 -1.5078696 -1.5075486 -1.5047197 -1.5046520 -1.5043622 -1.5041925 -1.5022575 -1.5020459 -1.5015718 -1.5014799 -1.4996927 -1.4995427 -1.4987434 -1.4983504 -1.4968691 -1.4965578 -0.1365054 -0.0468534 0.0381934 0.0502859 0.2276908 0.2935600 0.3110954 0.3440002 0.3810381 0.3906592 0.4346202 0.4477455 0.4669978 0.4743799 0.4900996 0.4976005 0.5267139 0.5472351 0.6489191 0.6523663 0.6953738 0.7062171 0.7348607 0.7549765 0.8077295 0.8574514 0.9035665 0.9927869 1.0912776 1.1577692 1.2218928 1.2261919 1.2631554 1.3168565 1.3458939 1.4059884 1.4422635 1.4910327 1.4942756 1.5284797 1.5358842 1.5832274 1.6324462 1.6340530 1.6497615 1.6910393 1.7181277 1.7899802 1.8446148 1.8915195 1.9336848 1.9974773 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.44444 895 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142247 -6.5142157 -6.5142111 -6.5142020 -6.5119835 -6.5119810 -6.5116582 -6.5116566 -6.5045584 -6.5045396 -6.5045106 -6.5044938 -5.7618498 -5.7618490 -3.3048769 -3.3048744 -3.2771202 -3.2771190 -3.2564117 -3.2564104 -1.5120148 -1.5117491 -1.5104701 -1.5103536 -1.5078921 -1.5076093 -1.5047810 -1.5046829 -1.5044433 -1.5042831 -1.5022149 -1.5020217 -1.5013043 -1.5012597 -1.4995305 -1.4994006 -1.4986654 -1.4983691 -1.4967985 -1.4965688 -0.1198183 -0.0522973 0.0464200 0.0555825 0.2270938 0.2797640 0.3058444 0.3327744 0.3854536 0.4033264 0.4276277 0.4502075 0.4638280 0.4703372 0.4881607 0.4941845 0.5308435 0.5457964 0.6499188 0.6530151 0.6965252 0.7147098 0.7280202 0.7503391 0.8007907 0.8456280 0.9028164 0.9736648 1.1053678 1.1713431 1.2003590 1.2371858 1.2732723 1.3099035 1.3392224 1.3925314 1.4354347 1.4899205 1.5026818 1.5321302 1.5393814 1.5835639 1.6165204 1.6273722 1.6409887 1.6934254 1.7080121 1.7756385 1.8447085 1.9020837 1.9195400 1.9861292 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.46667 896 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142292 -6.5142236 -6.5142161 -6.5142117 -6.5119828 -6.5119809 -6.5116591 -6.5116564 -6.5045583 -6.5045399 -6.5045110 -6.5044935 -5.7618484 -5.7618479 -3.3049007 -3.3048994 -3.2771173 -3.2771166 -3.2564102 -3.2564092 -1.5120446 -1.5118369 -1.5104277 -1.5102987 -1.5079312 -1.5077467 -1.5048735 -1.5047433 -1.5045995 -1.5044185 -1.5021709 -1.5019715 -1.5011618 -1.5010964 -1.4994290 -1.4993744 -1.4985804 -1.4984192 -1.4967603 -1.4966373 -0.1034218 -0.0614191 0.0527792 0.0591420 0.2301314 0.2673269 0.3014502 0.3234579 0.3916581 0.4145961 0.4215988 0.4528613 0.4580302 0.4674111 0.4867799 0.4918912 0.5346138 0.5440612 0.6505302 0.6537497 0.6979163 0.7206417 0.7236955 0.7461438 0.7976931 0.8349548 0.9066026 0.9568960 1.1213133 1.1773963 1.1868701 1.2419481 1.2790467 1.3132827 1.3289797 1.3776028 1.4377178 1.4778377 1.5148906 1.5392035 1.5469067 1.5796502 1.5997933 1.6213096 1.6395134 1.6855248 1.7141548 1.7597790 1.8494798 1.8969039 1.9230617 1.9705524 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.09091 0.48889 897 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142264 -6.5142244 -6.5142140 -6.5142098 -6.5119849 -6.5119810 -6.5116577 -6.5116535 -6.5045578 -6.5045390 -6.5045098 -6.5044930 -5.7618475 -5.7618473 -3.3049116 -3.3049108 -3.2771165 -3.2771153 -3.2564089 -3.2564083 -1.5120523 -1.5119205 -1.5103935 -1.5102636 -1.5078319 -1.5077125 -1.5048662 -1.5047604 -1.5046120 -1.5044200 -1.5021539 -1.5019832 -1.5010754 -1.5010087 -1.4993532 -1.4993314 -1.4985099 -1.4984419 -1.4967221 -1.4966717 -0.0877880 -0.0735210 0.0564928 0.0607242 0.2343828 0.2585265 0.2990619 0.3181718 0.3968350 0.4150319 0.4248678 0.4512538 0.4559190 0.4653461 0.4860984 0.4907684 0.5375064 0.5422583 0.6508311 0.6542073 0.6991598 0.7164101 0.7314748 0.7405567 0.7976076 0.8279372 0.9119478 0.9452079 1.1388763 1.1579392 1.1968244 1.2382149 1.2879151 1.3106246 1.3286712 1.3647068 1.4459930 1.4644772 1.5272472 1.5396450 1.5544064 1.5770220 1.5876491 1.6148410 1.6439750 1.6763767 1.7278679 1.7435216 1.8555822 1.8866496 1.9359066 1.9556735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.00000 898 MATRIX SIZE 712 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141109 -6.5140963 -6.5140521 -6.5140514 -6.5119972 -6.5119869 -6.5116829 -6.5116729 -6.5045888 -6.5045841 -6.5045597 -6.5044699 -5.7619185 -5.7619137 -3.3037016 -3.3036931 -3.2772329 -3.2772301 -3.2565120 -3.2565105 -1.5164455 -1.5158480 -1.5102942 -1.5100870 -1.5090265 -1.5078501 -1.5055778 -1.5047950 -1.5036091 -1.5031795 -1.5028926 -1.5020975 -1.5020879 -1.5019026 -1.5012608 -1.5010902 -1.4996067 -1.4985987 -1.4974611 -1.4964786 -0.3141171 -0.1583175 -0.0956747 -0.0651715 0.1991947 0.2305429 0.3170252 0.3761210 0.4539210 0.4782467 0.4953898 0.4990835 0.5112274 0.5165384 0.5258782 0.5413802 0.5539212 0.5607612 0.7089660 0.7648363 0.8094754 0.8633577 0.9256003 0.9381663 1.0225022 1.0361335 1.0878075 1.1259858 1.1387951 1.2285422 1.2606223 1.3006047 1.3479005 1.3605141 1.3670695 1.3790852 1.4288066 1.4462569 1.4733711 1.5168555 1.5284654 1.5292349 1.5454993 1.6071907 1.6267400 1.6449334 1.6967942 1.7141140 1.7274679 1.8718432 1.8748357 1.8848407 1.9689101 1.9852371 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.02222 899 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141113 -6.5140948 -6.5140544 -6.5140516 -6.5119971 -6.5119844 -6.5116819 -6.5116730 -6.5045882 -6.5045829 -6.5045586 -6.5044694 -5.7619181 -5.7619134 -3.3037068 -3.3036989 -3.2772322 -3.2772294 -3.2565114 -3.2565099 -1.5164129 -1.5158063 -1.5102756 -1.5100354 -1.5090305 -1.5078199 -1.5056406 -1.5047843 -1.5035983 -1.5031744 -1.5028774 -1.5021018 -1.5020650 -1.5019434 -1.5012754 -1.5010664 -1.4995938 -1.4985869 -1.4974561 -1.4964564 -0.3135864 -0.1578464 -0.0952198 -0.0647276 0.1997169 0.2310337 0.3173669 0.3763530 0.4539663 0.4778815 0.4955318 0.4993313 0.5110566 0.5163126 0.5259641 0.5410102 0.5537746 0.5608407 0.7088437 0.7605212 0.8096465 0.8634820 0.9209531 0.9380585 1.0153933 1.0290924 1.0884476 1.1295527 1.1429777 1.2308605 1.2649945 1.3053081 1.3427057 1.3602442 1.3657613 1.3742431 1.4254646 1.4445389 1.4839191 1.5115448 1.5179648 1.5369251 1.5479567 1.6066237 1.6356740 1.6564122 1.6957843 1.6969146 1.7449411 1.8577587 1.8781530 1.8971177 1.9556558 1.9898616 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.04444 900 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141142 -6.5140963 -6.5140576 -6.5140552 -6.5119956 -6.5119854 -6.5116810 -6.5116728 -6.5045864 -6.5045819 -6.5045584 -6.5044698 -5.7619171 -5.7619124 -3.3037244 -3.3037165 -3.2772304 -3.2772280 -3.2565098 -3.2565080 -1.5163269 -1.5157114 -1.5101582 -1.5099400 -1.5090918 -1.5078590 -1.5056662 -1.5048288 -1.5035480 -1.5031374 -1.5028845 -1.5021225 -1.5020580 -1.5020125 -1.5013214 -1.5010769 -1.4995755 -1.4985831 -1.4974477 -1.4964576 -0.3119949 -0.1564348 -0.0938565 -0.0633981 0.2012803 0.2325043 0.3183804 0.3770430 0.4540945 0.4768496 0.4959125 0.4999202 0.5105754 0.5156819 0.5261980 0.5397572 0.5533637 0.5610471 0.7082997 0.7488431 0.8100991 0.8633729 0.9080102 0.9381516 0.9963878 1.0108552 1.0900981 1.1348517 1.1578068 1.2348011 1.2783078 1.3147634 1.3265864 1.3537378 1.3648163 1.3675688 1.4296925 1.4432951 1.4815709 1.5010879 1.5121182 1.5435365 1.5663870 1.6100945 1.6558048 1.6592982 1.6939951 1.7014050 1.7583274 1.8510602 1.8768763 1.9107223 1.9344330 1.9913035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.06667 901 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5140978 -6.5140593 -6.5140578 -6.5119935 -6.5119829 -6.5116797 -6.5116717 -6.5045846 -6.5045794 -6.5045583 -6.5044697 -5.7619154 -5.7619107 -3.3037532 -3.3037453 -3.2772273 -3.2772252 -3.2565073 -3.2565059 -1.5161550 -1.5155270 -1.5098864 -1.5097175 -1.5091488 -1.5079335 -1.5057132 -1.5049171 -1.5034805 -1.5030539 -1.5028485 -1.5021534 -1.5020819 -1.5020462 -1.5013742 -1.5011572 -1.4995595 -1.4985410 -1.4974287 -1.4964461 -0.3093440 -0.1540884 -0.0915891 -0.0611885 0.2038764 0.2349509 0.3200342 0.3781773 0.4542946 0.4753073 0.4964713 0.5004850 0.5099097 0.5147449 0.5265289 0.5372181 0.5527883 0.5613374 0.7063498 0.7333930 0.8106948 0.8603044 0.8917384 0.9379466 0.9702942 0.9863708 1.0922557 1.1368063 1.1829373 1.2369561 1.2900383 1.3058865 1.3238809 1.3328995 1.3698248 1.3769040 1.4289159 1.4514312 1.4682706 1.4832273 1.5166897 1.5598202 1.5828625 1.6227075 1.6486221 1.6760331 1.6943888 1.7292577 1.7666542 1.8504954 1.8752090 1.9138260 1.9229643 1.9819601 1.9994290 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.08889 902 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141196 -6.5141039 -6.5140641 -6.5140626 -6.5119933 -6.5119822 -6.5116786 -6.5116708 -6.5045823 -6.5045782 -6.5045566 -6.5044707 -5.7619131 -5.7619085 -3.3037924 -3.3037851 -3.2772234 -3.2772215 -3.2565038 -3.2565026 -1.5159246 -1.5153136 -1.5095777 -1.5094534 -1.5092610 -1.5080312 -1.5058219 -1.5049775 -1.5033979 -1.5029906 -1.5028113 -1.5022502 -1.5021192 -1.5020490 -1.5014631 -1.5012462 -1.4995355 -1.4985178 -1.4974092 -1.4964398 -0.3056366 -0.1508164 -0.0884247 -0.0581095 0.2074899 0.2383662 0.3222717 0.3797319 0.4545440 0.4733910 0.4970942 0.5005138 0.5090369 0.5137419 0.5268452 0.5328617 0.5522028 0.5616025 0.6989985 0.7211531 0.8111393 0.8465045 0.8824932 0.9315154 0.9444712 0.9611506 1.0944218 1.1349321 1.2130009 1.2366952 1.2705409 1.2977770 1.3178580 1.3367737 1.3758173 1.3918297 1.4148835 1.4587525 1.4628320 1.4886142 1.5184738 1.5733384 1.5819884 1.6425597 1.6616490 1.6743509 1.7037736 1.7567682 1.7881051 1.8362350 1.8772061 1.9056425 1.9286788 1.9660457 1.9828118 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.11111 903 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141262 -6.5141119 -6.5140712 -6.5140701 -6.5119925 -6.5119828 -6.5116792 -6.5116701 -6.5045805 -6.5045780 -6.5045552 -6.5044717 -5.7619102 -5.7619058 -3.3038423 -3.3038348 -3.2772185 -3.2772171 -3.2564995 -3.2564982 -1.5156641 -1.5150672 -1.5094372 -1.5092332 -1.5090795 -1.5081905 -1.5059187 -1.5051361 -1.5033085 -1.5029322 -1.5027652 -1.5023524 -1.5022489 -1.5020577 -1.5015760 -1.5013494 -1.4995120 -1.4985255 -1.4973942 -1.4964161 -0.3008766 -0.1466327 -0.0843737 -0.0541763 0.2120987 0.2427404 0.3250057 0.3816749 0.4548181 0.4711542 0.4974563 0.4996554 0.5073613 0.5128853 0.5257662 0.5279415 0.5517317 0.5616570 0.6841115 0.7169931 0.8100352 0.8236928 0.8807137 0.9048286 0.9235720 0.9499704 1.0957955 1.1286353 1.2226340 1.2427989 1.2591899 1.2769595 1.3181433 1.3389228 1.3803485 1.3955441 1.4107328 1.4635084 1.4718220 1.5026887 1.5301693 1.5682909 1.5908328 1.6369241 1.6798715 1.6948402 1.7188994 1.7769788 1.8127709 1.8252079 1.8751094 1.8928816 1.9364847 1.9465602 1.9829773 1.9929016 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.13333 904 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141300 -6.5141184 -6.5140795 -6.5140776 -6.5119922 -6.5119815 -6.5116793 -6.5116693 -6.5045780 -6.5045754 -6.5045521 -6.5044749 -5.7619068 -5.7619026 -3.3039011 -3.3038945 -3.2772131 -3.2772119 -3.2564945 -3.2564930 -1.5153550 -1.5147728 -1.5095816 -1.5088241 -1.5086749 -1.5083226 -1.5060739 -1.5052589 -1.5032358 -1.5028924 -1.5026621 -1.5024602 -1.5023619 -1.5020750 -1.5016617 -1.5014456 -1.4994928 -1.4984887 -1.4973583 -1.4964359 -0.2950695 -0.1415576 -0.0794512 -0.0494106 0.2176724 0.2480603 0.3281116 0.3839695 0.4550904 0.4685742 0.4956085 0.4980087 0.5040998 0.5112337 0.5205018 0.5277175 0.5513952 0.5612832 0.6685287 0.7162077 0.7929425 0.8128393 0.8693465 0.8807390 0.9025941 0.9495080 1.0940842 1.1183884 1.2097079 1.2260580 1.2604183 1.2841745 1.3182255 1.3323306 1.3738678 1.3952590 1.4217185 1.4655038 1.4953464 1.5141918 1.5526548 1.5656066 1.6032520 1.6185051 1.6904942 1.7262361 1.7435817 1.7787278 1.8053754 1.8544636 1.8690506 1.8841462 1.9351326 1.9377987 1.9731880 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2628.851 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.15556 905 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141326 -6.5141281 -6.5140898 -6.5140861 -6.5119912 -6.5119829 -6.5116740 -6.5116692 -6.5045757 -6.5045725 -6.5045472 -6.5044741 -5.7619030 -5.7618988 -3.3039674 -3.3039611 -3.2772061 -3.2772051 -3.2564888 -3.2564869 -1.5149480 -1.5144423 -1.5097650 -1.5086020 -1.5082731 -1.5081636 -1.5062090 -1.5054150 -1.5031798 -1.5028241 -1.5026405 -1.5025248 -1.5024197 -1.5020416 -1.5017817 -1.5015659 -1.4994485 -1.4984343 -1.4973609 -1.4963908 -0.2882228 -0.1356183 -0.0736763 -0.0438415 0.2241712 0.2543083 0.3314129 0.3865711 0.4553323 0.4655236 0.4846989 0.4960217 0.5018450 0.5087545 0.5188812 0.5276338 0.5511366 0.5602223 0.6559293 0.7162948 0.7668082 0.8082609 0.8394076 0.8620184 0.8986777 0.9503289 1.0832560 1.1093425 1.1942000 1.2073316 1.2527753 1.2775963 1.3149031 1.3469061 1.3741419 1.3963687 1.4253390 1.4660282 1.5213307 1.5337466 1.5607572 1.5768663 1.5988420 1.6330170 1.6949671 1.7315292 1.7712864 1.7863937 1.8003514 1.8453108 1.8765724 1.9017310 1.9248081 1.9490523 1.9680970 1.9912601 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 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1206.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.17778 906 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141386 -6.5141336 -6.5141015 -6.5140958 -6.5119915 -6.5119837 -6.5116725 -6.5116684 -6.5045741 -6.5045701 -6.5045452 -6.5044761 -5.7618987 -5.7618948 -3.3040406 -3.3040346 -3.2771992 -3.2771983 -3.2564825 -3.2564809 -1.5145011 -1.5140939 -1.5099513 -1.5088167 -1.5077641 -1.5076442 -1.5063677 -1.5055741 -1.5031955 -1.5028382 -1.5027274 -1.5025148 -1.5024052 -1.5020507 -1.5019082 -1.5016310 -1.4994015 -1.4984149 -1.4973274 -1.4964285 -0.2803463 -0.1288531 -0.0670765 -0.0375102 0.2315417 0.2614627 0.3346505 0.3894085 0.4554951 0.4617338 0.4656723 0.4937334 0.5005771 0.5072599 0.5188788 0.5270067 0.5508550 0.5582627 0.6470738 0.7161929 0.7425342 0.7972619 0.8092908 0.8457062 0.9022546 0.9506160 1.0625426 1.1026916 1.1768485 1.1952386 1.2389116 1.2695530 1.2962270 1.3564040 1.3950926 1.4076808 1.4211696 1.4681244 1.5237339 1.5533501 1.5714276 1.5879021 1.6150808 1.6562107 1.6970856 1.7234059 1.7686452 1.7834467 1.8255648 1.8487365 1.8675305 1.9135671 1.9353600 1.9609384 1.9715705 1.9800528 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.20000 907 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141473 -6.5141395 -6.5141121 -6.5141066 -6.5119896 -6.5119833 -6.5116697 -6.5116688 -6.5045722 -6.5045659 -6.5045429 -6.5044782 -5.7618942 -5.7618905 -3.3041181 -3.3041132 -3.2771916 -3.2771915 -3.2564757 -3.2564739 -1.5140466 -1.5137219 -1.5101432 -1.5090792 -1.5071771 -1.5070570 -1.5065300 -1.5057167 -1.5032818 -1.5029852 -1.5026977 -1.5025859 -1.5022767 -1.5021721 -1.5019155 -1.5016449 -1.4993158 -1.4983889 -1.4972941 -1.4964098 -0.2714527 -0.1213124 -0.0596861 -0.0304694 0.2397153 0.2694929 0.3374518 0.3923210 0.4427740 0.4555349 0.4569723 0.4913960 0.4986583 0.5065629 0.5187751 0.5253839 0.5503341 0.5554803 0.6415521 0.7118686 0.7255419 0.7785164 0.7811661 0.8377490 0.9071197 0.9492570 1.0383327 1.0933867 1.1600883 1.1881802 1.2220660 1.2623837 1.2811042 1.3514061 1.4005517 1.4187911 1.4502042 1.4686009 1.5050061 1.5606868 1.5887946 1.6104310 1.6395651 1.6705231 1.6949221 1.7343606 1.7469408 1.7717779 1.8412589 1.8635131 1.8712141 1.9141101 1.9466430 1.9515792 1.9796422 1.9969963 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.22222 908 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141589 -6.5141453 -6.5141226 -6.5141184 -6.5119890 -6.5119819 -6.5116693 -6.5116673 -6.5045714 -6.5045608 -6.5045396 -6.5044798 -5.7618895 -5.7618860 -3.3042001 -3.3041954 -3.2771839 -3.2771838 -3.2564686 -3.2564670 -1.5136275 -1.5133678 -1.5103166 -1.5093194 -1.5067707 -1.5065535 -1.5064145 -1.5058995 -1.5034158 -1.5031804 -1.5027341 -1.5026310 -1.5023401 -1.5021026 -1.5018117 -1.5015698 -1.4992630 -1.4983745 -1.4972323 -1.4964076 -0.2615585 -0.1130667 -0.0515514 -0.0227905 0.2485988 0.2783543 0.3392104 0.3944747 0.4194263 0.4499819 0.4559267 0.4890457 0.4962284 0.5057203 0.5178564 0.5224263 0.5487367 0.5528799 0.6385917 0.6975906 0.7220945 0.7540002 0.7595060 0.8340545 0.9116841 0.9449704 1.0146303 1.0808610 1.1428722 1.1863116 1.2064266 1.2493334 1.2740722 1.3447513 1.4043453 1.4208999 1.4578531 1.4907400 1.4995531 1.5609241 1.5946111 1.6267127 1.6595844 1.6833793 1.6999417 1.7229470 1.7453103 1.7775218 1.8368443 1.8670169 1.8772613 1.9303527 1.9402224 1.9581876 1.9824664 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2562.581 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.24444 909 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141683 -6.5141478 -6.5141318 -6.5141271 -6.5119875 -6.5119795 -6.5116678 -6.5116653 -6.5045704 -6.5045557 -6.5045354 -6.5044805 -5.7618846 -5.7618812 -3.3042839 -3.3042787 -3.2771760 -3.2771754 -3.2564611 -3.2564596 -1.5132014 -1.5130004 -1.5104700 -1.5095217 -1.5068977 -1.5061436 -1.5058483 -1.5057654 -1.5035690 -1.5033475 -1.5029047 -1.5026109 -1.5024130 -1.5019779 -1.5016805 -1.5013826 -1.4992062 -1.4983459 -1.4971811 -1.4963760 -0.2506850 -0.1042124 -0.0427327 -0.0145670 0.2580649 0.2879673 0.3387325 0.3880071 0.4055539 0.4410919 0.4559473 0.4862834 0.4936525 0.5038455 0.5149297 0.5190951 0.5452128 0.5517516 0.6374726 0.6839311 0.7206780 0.7308685 0.7432512 0.8310820 0.9143206 0.9368284 0.9940036 1.0675519 1.1245047 1.1895417 1.1930387 1.2317760 1.2725287 1.3397779 1.4057119 1.4259400 1.4397006 1.4950277 1.5279628 1.5666535 1.5989977 1.6208716 1.6658168 1.6920652 1.6931122 1.7263241 1.7665832 1.7803248 1.8459661 1.8583301 1.8785285 1.9212616 1.9453990 1.9715044 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1158.089 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.26667 910 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141782 -6.5141564 -6.5141421 -6.5141387 -6.5119869 -6.5119792 -6.5116650 -6.5116630 -6.5045682 -6.5045529 -6.5045319 -6.5044824 -5.7618798 -5.7618766 -3.3043693 -3.3043636 -3.2771681 -3.2771675 -3.2564540 -3.2564532 -1.5127969 -1.5126408 -1.5106354 -1.5097698 -1.5070581 -1.5063199 -1.5052537 -1.5051520 -1.5037388 -1.5035483 -1.5031118 -1.5027375 -1.5024781 -1.5019260 -1.5014092 -1.5011638 -1.4991582 -1.4983361 -1.4971333 -1.4963873 -0.2388599 -0.0948865 -0.0333098 -0.0059233 0.2679183 0.2981222 0.3333010 0.3708610 0.4066025 0.4296437 0.4558666 0.4820046 0.4910159 0.5005708 0.5098727 0.5165458 0.5409075 0.5512608 0.6376186 0.6736144 0.7106151 0.7163175 0.7354008 0.8271646 0.9104648 0.9279981 0.9774250 1.0558083 1.1064687 1.1820892 1.1963500 1.2126908 1.2738533 1.3360705 1.3965068 1.4296705 1.4350172 1.4979660 1.5247310 1.5913995 1.5990434 1.6235200 1.6516395 1.6745427 1.6901759 1.7597661 1.7677620 1.8019715 1.8280560 1.8739600 1.8904778 1.9128385 1.9418084 1.9688945 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1154.792 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.28889 911 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141840 -6.5141678 -6.5141542 -6.5141501 -6.5119857 -6.5119783 -6.5116631 -6.5116629 -6.5045672 -6.5045496 -6.5045280 -6.5044839 -5.7618749 -5.7618720 -3.3044532 -3.3044476 -3.2771603 -3.2771595 -3.2564470 -3.2564462 -1.5124610 -1.5123005 -1.5107468 -1.5099924 -1.5072169 -1.5065051 -1.5046855 -1.5045801 -1.5039017 -1.5036894 -1.5033132 -1.5029415 -1.5024430 -1.5019208 -1.5011576 -1.5009037 -1.4990910 -1.4983417 -1.4970784 -1.4963926 -0.2261182 -0.0852826 -0.0233870 0.0029814 0.2777668 0.3073177 0.3210822 0.3594442 0.4094995 0.4160446 0.4553350 0.4751749 0.4876358 0.4971989 0.5047493 0.5140043 0.5364577 0.5508732 0.6385988 0.6662279 0.6962466 0.7081996 0.7346826 0.8213731 0.8962535 0.9233370 0.9636925 1.0468867 1.0905717 1.1721435 1.1948176 1.2065170 1.2767183 1.3304053 1.3806372 1.4338033 1.4424020 1.4938892 1.5163667 1.5894876 1.6018921 1.6185791 1.6516948 1.6793185 1.6838316 1.7482554 1.7895188 1.8068669 1.8342131 1.8834628 1.8993337 1.9126317 1.9578489 1.9648384 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4921.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.31111 912 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141867 -6.5141751 -6.5141639 -6.5141592 -6.5119858 -6.5119809 -6.5116631 -6.5116616 -6.5045665 -6.5045474 -6.5045246 -6.5044867 -5.7618702 -5.7618676 -3.3045337 -3.3045285 -3.2771526 -3.2771520 -3.2564403 -3.2564399 -1.5121610 -1.5120170 -1.5108427 -1.5102177 -1.5073473 -1.5066761 -1.5042410 -1.5041356 -1.5039202 -1.5037495 -1.5035024 -1.5031230 -1.5024111 -1.5018954 -1.5008966 -1.5006370 -1.4990385 -1.4983496 -1.4970487 -1.4964333 -0.2125063 -0.0756807 -0.0131019 0.0119473 0.2854370 0.2997543 0.3225107 0.3530333 0.4000140 0.4128118 0.4529951 0.4672417 0.4828398 0.4947949 0.5002786 0.5115237 0.5320770 0.5504227 0.6401190 0.6608303 0.6872861 0.7018994 0.7361205 0.8131553 0.8788807 0.9175856 0.9513560 1.0410801 1.0778968 1.1587228 1.1864618 1.2176023 1.2787131 1.3201592 1.3694518 1.4401393 1.4506771 1.4798933 1.5151148 1.5774000 1.5891336 1.6123860 1.6427275 1.6782263 1.7219184 1.7293431 1.7800244 1.7984842 1.8668757 1.8850176 1.8956886 1.9423956 1.9458582 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2690.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.13636 0.33333 913 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141959 -6.5141808 -6.5141705 -6.5141691 -6.5119844 -6.5119810 -6.5116618 -6.5116596 -6.5045658 -6.5045456 -6.5045225 -6.5044879 -5.7618657 -5.7618634 -3.3046102 -3.3046047 -3.2771456 -3.2771448 -3.2564341 -3.2564334 -1.5119318 -1.5118304 -1.5108532 -1.5103793 -1.5074734 -1.5068380 -1.5042646 -1.5041944 -1.5038540 -1.5035966 -1.5032874 -1.5030431 -1.5023599 -1.5018804 -1.5006269 -1.5003676 -1.4989733 -1.4983567 -1.4970299 -1.4964362 -0.1980852 -0.0664879 -0.0026341 0.0207413 0.2748913 0.3004020 0.3309447 0.3490272 0.3846922 0.4132233 0.4468460 0.4622637 0.4771185 0.4919399 0.4972483 0.5095753 0.5280055 0.5498619 0.6419340 0.6567561 0.6838594 0.6980472 0.7378045 0.8023937 0.8628958 0.9080949 0.9398146 1.0383794 1.0678088 1.1436990 1.1867997 1.2302831 1.2735333 1.3118289 1.3624275 1.4457497 1.4581352 1.4665480 1.5128263 1.5630060 1.5740555 1.6016949 1.6433177 1.6763495 1.7090642 1.7475819 1.7769382 1.7904925 1.8633058 1.8899656 1.9172360 1.9406169 1.9835771 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1135.997 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.35556 914 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142022 -6.5141872 -6.5141827 -6.5141756 -6.5119856 -6.5119810 -6.5116601 -6.5116589 -6.5045652 -6.5045420 -6.5045212 -6.5044893 -5.7618615 -5.7618596 -3.3046790 -3.3046759 -3.2771387 -3.2771383 -3.2564277 -3.2564275 -1.5118517 -1.5116552 -1.5108339 -1.5105295 -1.5075986 -1.5069863 -1.5043957 -1.5042991 -1.5040170 -1.5037464 -1.5027699 -1.5026545 -1.5022956 -1.5018711 -1.5003718 -1.5001161 -1.4989042 -1.4983435 -1.4969982 -1.4964455 -0.1829346 -0.0582919 0.0077919 0.0291198 0.2576150 0.3078561 0.3289819 0.3538022 0.3714744 0.4087223 0.4411105 0.4586264 0.4721832 0.4884513 0.4950884 0.5082403 0.5247180 0.5491504 0.6438601 0.6539363 0.6847659 0.6963877 0.7388214 0.7897369 0.8497552 0.8955382 0.9287594 1.0389576 1.0573868 1.1333972 1.1922230 1.2436312 1.2575554 1.3123746 1.3546395 1.4473134 1.4579903 1.4643023 1.5088521 1.5442512 1.5688560 1.5880586 1.6482439 1.6761369 1.6907065 1.7297076 1.7730451 1.8172934 1.8507594 1.8934262 1.9186872 1.9669361 1.9944651 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.37778 915 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142078 -6.5141942 -6.5141908 -6.5141830 -6.5119869 -6.5119817 -6.5116592 -6.5116576 -6.5045635 -6.5045394 -6.5045193 -6.5044892 -5.7618577 -5.7618562 -3.3047416 -3.3047395 -3.2771329 -3.2771322 -3.2564225 -3.2564219 -1.5118471 -1.5115828 -1.5108041 -1.5105714 -1.5077028 -1.5071349 -1.5045313 -1.5044070 -1.5041852 -1.5038593 -1.5023622 -1.5022990 -1.5022011 -1.5018137 -1.5001281 -1.4998763 -1.4988333 -1.4983394 -1.4969542 -1.4964918 -0.1671606 -0.0518964 0.0179130 0.0368753 0.2429547 0.3119377 0.3186536 0.3618761 0.3656543 0.3990344 0.4394838 0.4530467 0.4699081 0.4849300 0.4928511 0.5065753 0.5231249 0.5482630 0.6457430 0.6523917 0.6878658 0.6971870 0.7383604 0.7767453 0.8392094 0.8816518 0.9186037 1.0413960 1.0452481 1.1310446 1.2007207 1.2346199 1.2599860 1.3153997 1.3453227 1.4443159 1.4521365 1.4667548 1.5084504 1.5298822 1.5582376 1.5850513 1.6482068 1.6735577 1.6804930 1.7099518 1.7589830 1.8260015 1.8597262 1.8878781 1.9303516 1.9661503 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.40000 916 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142151 -6.5142031 -6.5141979 -6.5141924 -6.5119851 -6.5119823 -6.5116594 -6.5116571 -6.5045635 -6.5045367 -6.5045172 -6.5044905 -5.7618546 -5.7618533 -3.3047967 -3.3047943 -3.2771278 -3.2771269 -3.2564178 -3.2564173 -1.5119069 -1.5115756 -1.5107116 -1.5105182 -1.5077827 -1.5073279 -1.5046794 -1.5044912 -1.5043241 -1.5040407 -1.5022649 -1.5020647 -1.5018875 -1.5016856 -1.4998675 -1.4996788 -1.4987619 -1.4983681 -1.4968974 -1.4965179 -0.1509058 -0.0482780 0.0274570 0.0438646 0.2322870 0.3009139 0.3163116 0.3557939 0.3785896 0.3890093 0.4391767 0.4474325 0.4692525 0.4812635 0.4905494 0.5036211 0.5238367 0.5471744 0.6474081 0.6519542 0.6902317 0.7018963 0.7355801 0.7655443 0.8299178 0.8679719 0.9108501 1.0260936 1.0508997 1.1358748 1.2064699 1.2171992 1.2752745 1.3115395 1.3407297 1.4346029 1.4465364 1.4670061 1.5109645 1.5252068 1.5440010 1.5902144 1.6383956 1.6652313 1.6777457 1.6998987 1.7449639 1.8155655 1.8658598 1.8887748 1.9377746 1.9741946 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1127.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.13636 0.42222 917 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142204 -6.5142114 -6.5142069 -6.5142003 -6.5119848 -6.5119816 -6.5116591 -6.5116581 -6.5045626 -6.5045357 -6.5045151 -6.5044918 -5.7618520 -5.7618509 -3.3048423 -3.3048398 -3.2771235 -3.2771224 -3.2564138 -3.2564135 -1.5119748 -1.5116461 -1.5106275 -1.5104267 -1.5078508 -1.5075383 -1.5047731 -1.5045950 -1.5044286 -1.5041654 -1.5022211 -1.5019822 -1.5015663 -1.5014654 -1.4996762 -1.4995289 -1.4986891 -1.4984099 -1.4968512 -1.4965287 -0.1343640 -0.0483574 0.0361758 0.0499391 0.2260425 0.2857941 0.3138860 0.3491391 0.3841942 0.3917011 0.4352687 0.4465202 0.4686675 0.4771534 0.4884229 0.4998228 0.5262467 0.5458562 0.6486608 0.6523676 0.6912005 0.7100546 0.7301326 0.7578607 0.8203728 0.8555442 0.9072775 1.0076852 1.0611511 1.1452848 1.1876229 1.2255006 1.2883528 1.3019395 1.3419814 1.4231462 1.4350087 1.4697770 1.5085762 1.5283504 1.5392039 1.5945653 1.6263880 1.6568837 1.6641474 1.7073376 1.7314335 1.8055392 1.8552217 1.9018289 1.9237470 1.9989313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.44444 918 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142255 -6.5142194 -6.5142121 -6.5142052 -6.5119846 -6.5119815 -6.5116602 -6.5116590 -6.5045621 -6.5045372 -6.5045166 -6.5044936 -5.7618499 -5.7618491 -3.3048768 -3.3048753 -3.2771203 -3.2771194 -3.2564117 -3.2564111 -1.5120115 -1.5117356 -1.5105519 -1.5103572 -1.5079041 -1.5076498 -1.5048520 -1.5046918 -1.5045362 -1.5043125 -1.5022041 -1.5019654 -1.5013236 -1.5012575 -1.4995338 -1.4994348 -1.4986650 -1.4984441 -1.4968080 -1.4965984 -0.1178013 -0.0526129 0.0437985 0.0547950 0.2239220 0.2718067 0.3100261 0.3401370 0.3858217 0.4039184 0.4295399 0.4486640 0.4671963 0.4725574 0.4866795 0.4962104 0.5293918 0.5442916 0.6494842 0.6532478 0.6917105 0.7190292 0.7241416 0.7534286 0.8101600 0.8450837 0.9086208 0.9895799 1.0739095 1.1553643 1.1679468 1.2358434 1.2815546 1.3119148 1.3410980 1.4130474 1.4225636 1.4706020 1.5029741 1.5337494 1.5461602 1.5931587 1.6170380 1.6488208 1.6523803 1.7141926 1.7240355 1.7954842 1.8468527 1.9037228 1.9203043 1.9929318 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.46667 919 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142238 -6.5142216 -6.5142123 -6.5142066 -6.5119812 -6.5119806 -6.5116579 -6.5116540 -6.5045599 -6.5045347 -6.5045137 -6.5044883 -5.7618484 -5.7618478 -3.3048998 -3.3048985 -3.2771175 -3.2771169 -3.2564091 -3.2564089 -1.5120394 -1.5117958 -1.5104877 -1.5102839 -1.5078594 -1.5076906 -1.5048339 -1.5047129 -1.5045690 -1.5043476 -1.5021389 -1.5018806 -1.5011413 -1.5010825 -1.4994095 -1.4993488 -1.4985497 -1.4984066 -1.4967528 -1.4966259 -0.1015842 -0.0608500 0.0498681 0.0579857 0.2248629 0.2604277 0.3067281 0.3315616 0.3903323 0.4129807 0.4257805 0.4512924 0.4637378 0.4687383 0.4855037 0.4935615 0.5325692 0.5425182 0.6499976 0.6541287 0.6921423 0.7165025 0.7307772 0.7504650 0.8005349 0.8373419 0.9137665 0.9735581 1.0887886 1.1431408 1.1717592 1.2395557 1.2753813 1.3272879 1.3364502 1.3967469 1.4237120 1.4614447 1.5072178 1.5348813 1.5580657 1.5896013 1.6058411 1.6379931 1.6539463 1.7028954 1.7371874 1.7832430 1.8440930 1.8914119 1.9335583 1.9798235 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.13636 0.48889 920 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142253 -6.5142229 -6.5142123 -6.5142094 -6.5119826 -6.5119806 -6.5116576 -6.5116544 -6.5045588 -6.5045342 -6.5045145 -6.5044891 -5.7618475 -5.7618473 -3.3049111 -3.3049104 -3.2771167 -3.2771162 -3.2564081 -3.2564077 -1.5120220 -1.5118800 -1.5104676 -1.5102556 -1.5078292 -1.5076914 -1.5048563 -1.5047396 -1.5046222 -1.5043769 -1.5021510 -1.5019129 -1.5010729 -1.5010130 -1.4993440 -1.4993228 -1.4985111 -1.4984270 -1.4967274 -1.4966573 -0.0862208 -0.0723420 0.0535296 0.0593156 0.2268108 0.2534252 0.3050286 0.3263538 0.3941808 0.4146058 0.4275227 0.4533381 0.4595251 0.4667970 0.4849323 0.4922021 0.5350039 0.5408729 0.6502462 0.6546493 0.6924808 0.7130976 0.7392827 0.7471344 0.7942118 0.8331676 0.9193013 0.9627409 1.1054185 1.1239143 1.1804916 1.2356823 1.2775060 1.3273229 1.3443461 1.3816870 1.4328186 1.4479430 1.5171482 1.5289750 1.5720786 1.5853474 1.5956066 1.6304656 1.6599998 1.6930257 1.7526063 1.7688086 1.8449105 1.8829375 1.9474439 1.9660166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.00000 921 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140947 -6.5140502 -6.5140470 -6.5119965 -6.5119815 -6.5116780 -6.5116703 -6.5045861 -6.5045785 -6.5045574 -6.5044705 -5.7619183 -5.7619138 -3.3037010 -3.3036922 -3.2772324 -3.2772293 -3.2565118 -3.2565098 -1.5163861 -1.5158288 -1.5102590 -1.5100585 -1.5089365 -1.5078344 -1.5055215 -1.5048072 -1.5035891 -1.5031365 -1.5028112 -1.5021343 -1.5020493 -1.5018198 -1.5012792 -1.5010450 -1.4995497 -1.4985878 -1.4974264 -1.4963921 -0.3105675 -0.1711494 -0.0929720 -0.0600051 0.2007299 0.2321808 0.3263355 0.3674074 0.4512370 0.4896264 0.4953525 0.5001677 0.5100137 0.5162882 0.5254250 0.5412719 0.5530337 0.5604393 0.7145570 0.7697479 0.7840802 0.8499140 0.9215917 0.9272991 1.0234773 1.0390300 1.1129021 1.1303572 1.1401716 1.2106140 1.2472089 1.2999503 1.3578982 1.3749966 1.3766163 1.3934983 1.4189936 1.4605682 1.4686925 1.5208900 1.5324500 1.5480554 1.5573063 1.6006168 1.6262749 1.6487102 1.7025663 1.7316065 1.7399926 1.8426127 1.8493338 1.8603345 1.9398128 1.9617778 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.02222 922 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141099 -6.5140951 -6.5140524 -6.5140485 -6.5119955 -6.5119833 -6.5116760 -6.5116704 -6.5045843 -6.5045779 -6.5045576 -6.5044711 -5.7619179 -5.7619135 -3.3037064 -3.3036985 -3.2772319 -3.2772289 -3.2565113 -3.2565090 -1.5163504 -1.5158036 -1.5102190 -1.5100534 -1.5089719 -1.5078672 -1.5055794 -1.5047815 -1.5035612 -1.5031384 -1.5028073 -1.5021484 -1.5020337 -1.5018346 -1.5013006 -1.5010699 -1.4995328 -1.4985755 -1.4974228 -1.4964189 -0.3100375 -0.1706685 -0.0925189 -0.0595701 0.2012362 0.2326893 0.3267078 0.3676073 0.4512842 0.4885044 0.4957439 0.5007081 0.5098895 0.5160708 0.5255691 0.5409388 0.5529100 0.5605460 0.7144220 0.7653623 0.7843134 0.8499925 0.9146979 0.9294965 1.0163556 1.0321761 1.1141270 1.1330839 1.1445658 1.2122909 1.2520090 1.3047243 1.3504512 1.3717268 1.3795408 1.3844640 1.4201365 1.4592294 1.4814386 1.5158128 1.5247326 1.5478336 1.5623667 1.5986778 1.6404748 1.6579104 1.6993012 1.7143899 1.7522073 1.8437578 1.8498619 1.8667211 1.9271146 1.9648805 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1177.970 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.04444 923 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141131 -6.5140963 -6.5140557 -6.5140536 -6.5119953 -6.5119844 -6.5116762 -6.5116709 -6.5045835 -6.5045784 -6.5045576 -6.5044719 -5.7619169 -5.7619125 -3.3037240 -3.3037161 -3.2772302 -3.2772273 -3.2565098 -3.2565076 -1.5162655 -1.5157020 -1.5100869 -1.5099611 -1.5090321 -1.5079217 -1.5056240 -1.5048513 -1.5035343 -1.5031041 -1.5028105 -1.5021539 -1.5020675 -1.5019219 -1.5013432 -1.5011150 -1.4995349 -1.4985772 -1.4974258 -1.4964182 -0.3084480 -0.1692277 -0.0911617 -0.0582669 0.2027526 0.2342125 0.3278134 0.3682018 0.4514237 0.4859795 0.4964614 0.5017123 0.5096935 0.5154710 0.5259709 0.5398107 0.5525524 0.5608576 0.7138059 0.7536168 0.7848746 0.8497496 0.9000990 0.9315476 0.9972629 1.0142848 1.1162087 1.1375695 1.1596254 1.2154934 1.2659186 1.3149957 1.3304204 1.3575285 1.3772001 1.3831448 1.4302234 1.4586231 1.4873902 1.4988503 1.5215547 1.5549790 1.5756342 1.6030963 1.6609937 1.6715769 1.6921909 1.7055336 1.7593836 1.8487674 1.8536132 1.8777096 1.9051115 1.9704108 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.06667 924 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141170 -6.5140972 -6.5140592 -6.5140573 -6.5119933 -6.5119842 -6.5116739 -6.5116701 -6.5045821 -6.5045777 -6.5045565 -6.5044734 -5.7619152 -5.7619109 -3.3037530 -3.3037453 -3.2772272 -3.2772245 -3.2565075 -3.2565053 -1.5160988 -1.5155244 -1.5098684 -1.5097454 -1.5091012 -1.5079822 -1.5056597 -1.5049224 -1.5034572 -1.5030429 -1.5028022 -1.5021436 -1.5020992 -1.5020183 -1.5014134 -1.5011765 -1.4995164 -1.4985239 -1.4974094 -1.4964558 -0.3058005 -0.1668314 -0.0889042 -0.0561017 0.2052702 0.2367474 0.3296200 0.3691775 0.4516450 0.4828821 0.4972919 0.5019948 0.5097100 0.5147478 0.5265363 0.5375014 0.5520402 0.5613581 0.7115134 0.7383561 0.7856296 0.8467301 0.8829716 0.9329505 0.9708052 0.9898112 1.1174410 1.1405348 1.1841002 1.2184958 1.2816225 1.3031596 1.3294132 1.3314399 1.3821965 1.3915767 1.4351283 1.4626089 1.4744276 1.4826918 1.5347077 1.5625689 1.5935946 1.6194851 1.6533537 1.6694011 1.7072895 1.7194456 1.7716673 1.8407940 1.8590255 1.8865070 1.8990198 1.9699529 1.9982456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.08889 925 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141191 -6.5141080 -6.5140670 -6.5140641 -6.5119931 -6.5119852 -6.5116737 -6.5116700 -6.5045806 -6.5045762 -6.5045567 -6.5044747 -5.7619129 -5.7619087 -3.3037929 -3.3037854 -3.2772233 -3.2772210 -3.2565041 -3.2565024 -1.5158853 -1.5153534 -1.5095939 -1.5095090 -1.5092308 -1.5081253 -1.5057783 -1.5049973 -1.5033891 -1.5029896 -1.5027598 -1.5022192 -1.5021320 -1.5021099 -1.5015032 -1.5012864 -1.4994990 -1.4985031 -1.4974008 -1.4964580 -0.3020979 -0.1634882 -0.0857547 -0.0530857 0.2087728 0.2402871 0.3320656 0.3705135 0.4519274 0.4794863 0.4982261 0.5009127 0.5094061 0.5145291 0.5270842 0.5335303 0.5515099 0.5619746 0.7031538 0.7269257 0.7863587 0.8342502 0.8722624 0.9310591 0.9426640 0.9628928 1.1167589 1.1417519 1.2088918 1.2251584 1.2666483 1.2970079 1.3165294 1.3356022 1.3862797 1.4038165 1.4238221 1.4598955 1.4763804 1.4900613 1.5388730 1.5723377 1.6027583 1.6296098 1.6569891 1.6660660 1.7182998 1.7487615 1.7972767 1.8205682 1.8583382 1.8850658 1.9135103 1.9694877 1.9726552 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.034 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.11111 926 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141240 -6.5141118 -6.5140714 -6.5140698 -6.5119923 -6.5119827 -6.5116740 -6.5116717 -6.5045794 -6.5045746 -6.5045543 -6.5044757 -5.7619101 -5.7619059 -3.3038420 -3.3038352 -3.2772185 -3.2772165 -3.2564998 -3.2564982 -1.5156291 -1.5150794 -1.5093912 -1.5092023 -1.5091060 -1.5082476 -1.5058847 -1.5051471 -1.5033052 -1.5029321 -1.5027257 -1.5023103 -1.5021756 -1.5021445 -1.5015898 -1.5013901 -1.4994716 -1.4984879 -1.4973738 -1.4964474 -0.2973441 -0.1592097 -0.0817238 -0.0492351 0.2132376 0.2448226 0.3350539 0.3721880 0.4522472 0.4758591 0.4984627 0.4992034 0.5078165 0.5148904 0.5261626 0.5291136 0.5510781 0.5625801 0.6874818 0.7232616 0.7861008 0.8126063 0.8699750 0.9060694 0.9251727 0.9459362 1.1125649 1.1411947 1.2127433 1.2337896 1.2575905 1.2809184 1.3189506 1.3341396 1.3846291 1.4099343 1.4226383 1.4662476 1.4811027 1.5092654 1.5409250 1.5825686 1.6015564 1.6126712 1.6808926 1.6897737 1.7267640 1.7732347 1.7973730 1.8338456 1.8590164 1.8795539 1.9172827 1.9481029 1.9754043 1.9892022 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= 0.12500 0.18182 0.13333 927 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141278 -6.5141198 -6.5140808 -6.5140782 -6.5119934 -6.5119857 -6.5116745 -6.5116717 -6.5045783 -6.5045747 -6.5045524 -6.5044773 -5.7619067 -5.7619027 -3.3039007 -3.3038941 -3.2772131 -3.2772115 -3.2564949 -3.2564932 -1.5152898 -1.5148011 -1.5095754 -1.5088066 -1.5086890 -1.5084087 -1.5060142 -1.5052893 -1.5032351 -1.5028899 -1.5026827 -1.5024137 -1.5022950 -1.5021539 -1.5017187 -1.5014918 -1.4994584 -1.4984857 -1.4973956 -1.4964350 -0.2915448 -0.1540135 -0.0768279 -0.0445743 0.2186335 0.2503402 0.3384317 0.3741854 0.4525617 0.4719377 0.4939468 0.4997104 0.5049414 0.5135269 0.5216120 0.5287712 0.5507642 0.5629924 0.6713403 0.7226100 0.7773825 0.7960417 0.8662804 0.8765549 0.9005446 0.9453900 1.1027548 1.1383276 1.2041763 1.2182081 1.2530286 1.2945931 1.3145077 1.3250276 1.3794486 1.4177870 1.4310986 1.4739184 1.4986791 1.5131514 1.5550914 1.5834230 1.6007489 1.6100191 1.6981765 1.7191018 1.7362350 1.7799952 1.7959613 1.8502718 1.8722224 1.8799218 1.9114546 1.9337414 1.9587898 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.15556 928 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141349 -6.5141278 -6.5140899 -6.5140885 -6.5119911 -6.5119865 -6.5116735 -6.5116698 -6.5045758 -6.5045711 -6.5045493 -6.5044774 -5.7619029 -5.7618990 -3.3039675 -3.3039611 -3.2772066 -3.2772054 -3.2564892 -3.2564871 -1.5149346 -1.5144706 -1.5097372 -1.5086632 -1.5082977 -1.5082155 -1.5061834 -1.5054516 -1.5031873 -1.5028309 -1.5026683 -1.5025162 -1.5023159 -1.5021531 -1.5018333 -1.5015772 -1.4994085 -1.4984652 -1.4973558 -1.4964478 -0.2847078 -0.1479236 -0.0710878 -0.0391342 0.2249197 0.2568248 0.3419648 0.3765100 0.4527896 0.4676158 0.4838747 0.4980879 0.5025448 0.5098331 0.5205790 0.5286279 0.5505399 0.5630274 0.6581800 0.7225140 0.7550076 0.7930250 0.8401447 0.8576344 0.8885506 0.9472328 1.0863078 1.1315542 1.1880248 1.2081016 1.2462266 1.2830261 1.2999361 1.3509478 1.3799298 1.4180480 1.4412985 1.4764205 1.5121414 1.5204460 1.5680281 1.5844249 1.6021218 1.6345212 1.7050927 1.7148805 1.7674570 1.7868388 1.8006756 1.8471397 1.8657918 1.8999863 1.9129212 1.9407651 1.9533721 1.9934270 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) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.17778 929 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141385 -6.5141373 -6.5141021 -6.5140950 -6.5119911 -6.5119869 -6.5116723 -6.5116686 -6.5045762 -6.5045694 -6.5045471 -6.5044790 -5.7618986 -5.7618950 -3.3040400 -3.3040349 -3.2771997 -3.2771984 -3.2564829 -3.2564810 -1.5144820 -1.5141199 -1.5099153 -1.5088701 -1.5077689 -1.5076549 -1.5063177 -1.5055974 -1.5032366 -1.5028178 -1.5027106 -1.5025248 -1.5023615 -1.5021526 -1.5019808 -1.5016443 -1.4993802 -1.4984400 -1.4973283 -1.4964491 -0.2768430 -0.1409720 -0.0645328 -0.0329585 0.2320428 0.2642548 0.3452950 0.3791922 0.4526188 0.4627567 0.4665759 0.4948367 0.5013164 0.5078049 0.5206462 0.5276296 0.5503641 0.5624959 0.6488130 0.7200490 0.7345002 0.7905434 0.8099391 0.8345134 0.8900503 0.9488724 1.0646421 1.1192195 1.1717194 1.2025806 1.2423829 1.2643369 1.2804596 1.3655014 1.4035056 1.4202627 1.4382602 1.4753348 1.5029282 1.5470332 1.5769215 1.5968054 1.6186353 1.6541514 1.7078309 1.7111817 1.7695429 1.7980739 1.8182029 1.8474286 1.8565019 1.8938631 1.9287967 1.9598606 1.9700592 1.9854933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.20000 930 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141474 -6.5141388 -6.5141096 -6.5141068 -6.5119895 -6.5119862 -6.5116688 -6.5116671 -6.5045743 -6.5045627 -6.5045433 -6.5044801 -5.7618941 -5.7618906 -3.3041174 -3.3041132 -3.2771921 -3.2771911 -3.2564753 -3.2564743 -1.5140139 -1.5137198 -1.5100775 -1.5091068 -1.5071982 -1.5070747 -1.5064813 -1.5057371 -1.5033415 -1.5029590 -1.5026778 -1.5025784 -1.5022384 -1.5021705 -1.5018739 -1.5016564 -1.4993347 -1.4984079 -1.4972606 -1.4964446 -0.2679633 -0.1332027 -0.0572003 -0.0261048 0.2399335 0.2726012 0.3478596 0.3822749 0.4439284 0.4517450 0.4583849 0.4917347 0.4993242 0.5071023 0.5202905 0.5253518 0.5502274 0.5612577 0.6428731 0.7058989 0.7283943 0.7811519 0.7821378 0.8178210 0.8942909 0.9492021 1.0405775 1.1024257 1.1551048 1.2011027 1.2347811 1.2509339 1.2648042 1.3594489 1.4155259 1.4345902 1.4500329 1.4624558 1.5005966 1.5637086 1.5893233 1.6112922 1.6333023 1.6740356 1.7034743 1.7224201 1.7608704 1.7928999 1.8239353 1.8572232 1.8635292 1.9017346 1.9349087 1.9597220 1.9879436 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.22222 931 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141557 -6.5141444 -6.5141218 -6.5141179 -6.5119901 -6.5119872 -6.5116671 -6.5116664 -6.5045733 -6.5045596 -6.5045399 -6.5044820 -5.7618894 -5.7618861 -3.3041997 -3.3041953 -3.2771847 -3.2771834 -3.2564685 -3.2564673 -1.5135845 -1.5133451 -1.5102910 -1.5093798 -1.5067182 -1.5065634 -1.5064029 -1.5059027 -1.5034826 -1.5031259 -1.5028270 -1.5025626 -1.5023272 -1.5021037 -1.5017496 -1.5015838 -1.4992844 -1.4983952 -1.4972231 -1.4964478 -0.2580857 -0.1246756 -0.0491412 -0.0186502 0.2484980 0.2818260 0.3487538 0.3856153 0.4210293 0.4455770 0.4565020 0.4887002 0.4968488 0.5062482 0.5185781 0.5222059 0.5500973 0.5592320 0.6395983 0.6894623 0.7278456 0.7550852 0.7660057 0.8115483 0.8986717 0.9468573 1.0170003 1.0842531 1.1364631 1.2007549 1.2227728 1.2426545 1.2565728 1.3489375 1.4079893 1.4348510 1.4483128 1.4922354 1.5048250 1.5660795 1.5884060 1.6334502 1.6482411 1.6915750 1.7065795 1.7209285 1.7656148 1.7776728 1.8286738 1.8602943 1.8733512 1.9279931 1.9324027 1.9688898 1.9881227 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.24444 932 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141692 -6.5141495 -6.5141353 -6.5141331 -6.5119900 -6.5119838 -6.5116657 -6.5116645 -6.5045730 -6.5045533 -6.5045371 -6.5044842 -5.7618846 -5.7618814 -3.3042844 -3.3042801 -3.2771761 -3.2771756 -3.2564614 -3.2564608 -1.5131621 -1.5129960 -1.5104789 -1.5096293 -1.5068683 -1.5061712 -1.5058742 -1.5058102 -1.5036346 -1.5033616 -1.5030554 -1.5025645 -1.5024676 -1.5019987 -1.5016038 -1.5013852 -1.4991923 -1.4983828 -1.4971787 -1.4964392 -0.2472322 -0.1154735 -0.0404223 -0.0106959 0.2576062 0.2918734 0.3463037 0.3872068 0.4012924 0.4358465 0.4562509 0.4853352 0.4942465 0.5041903 0.5143253 0.5197454 0.5498871 0.5564201 0.6382415 0.6764792 0.7254404 0.7324086 0.7509484 0.8097294 0.9018461 0.9401663 0.9966268 1.0671916 1.1162861 1.1946113 1.2195008 1.2301522 1.2563385 1.3381721 1.3895898 1.4370268 1.4480524 1.5086737 1.5147508 1.5772844 1.5851536 1.6370537 1.6632822 1.6948210 1.7094493 1.7304780 1.7654192 1.7726581 1.8469363 1.8608567 1.8808470 1.9230693 1.9499739 1.9767814 1.9961053 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2595.575 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.26667 933 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141792 -6.5141568 -6.5141456 -6.5141414 -6.5119884 -6.5119808 -6.5116678 -6.5116635 -6.5045716 -6.5045510 -6.5045334 -6.5044858 -5.7618797 -5.7618767 -3.3043693 -3.3043646 -3.2771683 -3.2771678 -3.2564545 -3.2564536 -1.5128126 -1.5126636 -1.5106196 -1.5098162 -1.5070205 -1.5063522 -1.5052768 -1.5052132 -1.5037875 -1.5035526 -1.5032282 -1.5027315 -1.5024376 -1.5019354 -1.5013983 -1.5011877 -1.4991496 -1.4983779 -1.4971254 -1.4964101 -0.2354309 -0.1057127 -0.0311326 -0.0023766 0.2670402 0.3026573 0.3375036 0.3772801 0.3981848 0.4236028 0.4562676 0.4808618 0.4915830 0.5005848 0.5091647 0.5173666 0.5493016 0.5530812 0.6382021 0.6672578 0.7111999 0.7207321 0.7434762 0.8085762 0.9018449 0.9290806 0.9809781 1.0526818 1.0964158 1.1850594 1.2137797 1.2247688 1.2594474 1.3280137 1.3689102 1.4418238 1.4534628 1.4994620 1.5194063 1.5815060 1.6079654 1.6374125 1.6567354 1.6877386 1.7107735 1.7466584 1.7522073 1.8048461 1.8364311 1.8766835 1.9049694 1.9167595 1.9470432 1.9712691 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2584.546 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.28889 934 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141850 -6.5141653 -6.5141547 -6.5141498 -6.5119873 -6.5119817 -6.5116668 -6.5116623 -6.5045700 -6.5045475 -6.5045304 -6.5044874 -5.7618748 -5.7618721 -3.3044528 -3.3044476 -3.2771603 -3.2771599 -3.2564473 -3.2564467 -1.5124683 -1.5123217 -1.5107627 -1.5100626 -1.5071807 -1.5065213 -1.5046927 -1.5045820 -1.5039439 -1.5037005 -1.5034051 -1.5029343 -1.5023989 -1.5019057 -1.5011510 -1.5009339 -1.4990906 -1.4983683 -1.4970702 -1.4964478 -0.2227181 -0.0955581 -0.0213924 0.0061363 0.2763169 0.3139826 0.3213568 0.3669138 0.4008637 0.4107791 0.4560131 0.4744585 0.4882768 0.4967899 0.5041508 0.5145486 0.5470227 0.5506662 0.6390547 0.6611650 0.6962658 0.7120988 0.7419771 0.8066612 0.8950633 0.9182431 0.9686818 1.0411975 1.0790396 1.1781725 1.1946573 1.2327768 1.2632067 1.3160095 1.3538405 1.4481709 1.4603305 1.4800477 1.5230646 1.5773133 1.6121445 1.6358566 1.6743783 1.6857751 1.6928881 1.7300027 1.7896253 1.8133774 1.8378172 1.8890504 1.9146774 1.9220779 1.9538496 1.9713569 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.31111 935 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141869 -6.5141752 -6.5141649 -6.5141594 -6.5119865 -6.5119817 -6.5116650 -6.5116618 -6.5045702 -6.5045447 -6.5045281 -6.5044886 -5.7618701 -5.7618677 -3.3045338 -3.3045287 -3.2771528 -3.2771522 -3.2564407 -3.2564402 -1.5121758 -1.5120169 -1.5108406 -1.5102699 -1.5073147 -1.5066947 -1.5042586 -1.5041148 -1.5039649 -1.5037469 -1.5036300 -1.5031178 -1.5023493 -1.5019134 -1.5008846 -1.5006511 -1.4990221 -1.4983811 -1.4970577 -1.4964549 -0.2091412 -0.0852499 -0.0113634 0.0146280 0.2830727 0.3038419 0.3255396 0.3585535 0.3925310 0.4088270 0.4543316 0.4668799 0.4836115 0.4943427 0.4992918 0.5115422 0.5427960 0.5497099 0.6404569 0.6572147 0.6863626 0.7054398 0.7419954 0.8031188 0.8817033 0.9101959 0.9574523 1.0323007 1.0662714 1.1725059 1.1772899 1.2406609 1.2641238 1.3043896 1.3458766 1.4542741 1.4593899 1.4685029 1.5227452 1.5745665 1.5930906 1.6341824 1.6691861 1.6802058 1.7108720 1.7304633 1.7943777 1.8079762 1.8639998 1.8919575 1.9129508 1.9423594 1.9495791 1.9999655 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.010 1161.391 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.33333 936 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141937 -6.5141828 -6.5141700 -6.5141691 -6.5119879 -6.5119844 -6.5116628 -6.5116606 -6.5045689 -6.5045427 -6.5045273 -6.5044899 -5.7618657 -5.7618635 -3.3046098 -3.3046052 -3.2771460 -3.2771451 -3.2564346 -3.2564337 -1.5119442 -1.5118105 -1.5109032 -1.5104405 -1.5074526 -1.5068697 -1.5043200 -1.5041469 -1.5039231 -1.5035922 -1.5033067 -1.5030768 -1.5023057 -1.5019102 -1.5006199 -1.5003813 -1.4989615 -1.4983919 -1.4970511 -1.4964991 -0.1947638 -0.0751418 -0.0012644 0.0228544 0.2746475 0.3011221 0.3343126 0.3512345 0.3801468 0.4113519 0.4485797 0.4616757 0.4780175 0.4924075 0.4952244 0.5088929 0.5382113 0.5489316 0.6421752 0.6544917 0.6817275 0.7014665 0.7417033 0.7971966 0.8680812 0.9011195 0.9463008 1.0256194 1.0588976 1.1535227 1.1780375 1.2396163 1.2639234 1.3021789 1.3401504 1.4419386 1.4602305 1.4741043 1.5181258 1.5701089 1.5799154 1.6182247 1.6641561 1.6813025 1.6956351 1.7665941 1.7852927 1.8010041 1.8800395 1.8948835 1.9222832 1.9377544 1.9813036 1.9989860 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.35556 937 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142025 -6.5141907 -6.5141790 -6.5141756 -6.5119866 -6.5119829 -6.5116615 -6.5116597 -6.5045695 -6.5045401 -6.5045257 -6.5044897 -5.7618615 -5.7618597 -3.3046796 -3.3046760 -3.2771395 -3.2771385 -3.2564286 -3.2564278 -1.5118399 -1.5116346 -1.5108956 -1.5105380 -1.5075726 -1.5070359 -1.5044583 -1.5042967 -1.5041030 -1.5036995 -1.5027759 -1.5026769 -1.5022385 -1.5018903 -1.5003673 -1.5001211 -1.4988963 -1.4983997 -1.4969996 -1.4965043 -0.1796684 -0.0657610 0.0086223 0.0305749 0.2578186 0.3070356 0.3284711 0.3557781 0.3708416 0.4105031 0.4413928 0.4581372 0.4731491 0.4895885 0.4926856 0.5070102 0.5338671 0.5480442 0.6440109 0.6526274 0.6812933 0.7001070 0.7403402 0.7886302 0.8577566 0.8894789 0.9353266 1.0219446 1.0547140 1.1364682 1.1834073 1.2228943 1.2724071 1.3074468 1.3328717 1.4303664 1.4602010 1.4777695 1.5141901 1.5549451 1.5821269 1.5993415 1.6564784 1.6770799 1.6962230 1.7516213 1.7873608 1.8236698 1.8652978 1.9105435 1.9236861 1.9528786 1.9824676 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.37778 938 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142082 -6.5141939 -6.5141917 -6.5141889 -6.5119859 -6.5119828 -6.5116602 -6.5116580 -6.5045655 -6.5045363 -6.5045241 -6.5044906 -5.7618577 -5.7618563 -3.3047419 -3.3047401 -3.2771332 -3.2771323 -3.2564227 -3.2564223 -1.5118359 -1.5115395 -1.5108623 -1.5106159 -1.5076827 -1.5071567 -1.5045866 -1.5043918 -1.5042717 -1.5039217 -1.5023708 -1.5023385 -1.5021462 -1.5017649 -1.5001227 -1.4998783 -1.4988262 -1.4983873 -1.4969510 -1.4965203 -0.1639658 -0.0578695 0.0179624 0.0376191 0.2428756 0.3057656 0.3201822 0.3607611 0.3707553 0.4038162 0.4382969 0.4529736 0.4707691 0.4863836 0.4906575 0.5057177 0.5302662 0.5469812 0.6457909 0.6516645 0.6830253 0.7015012 0.7375726 0.7784146 0.8505999 0.8761501 0.9254955 1.0221821 1.0492242 1.1256253 1.1896315 1.2034864 1.2833985 1.3102816 1.3278310 1.4232169 1.4545626 1.4773867 1.5134267 1.5459544 1.5699865 1.5973478 1.6434159 1.6723373 1.7057114 1.7324019 1.7731322 1.8409730 1.8680361 1.9069708 1.9325119 1.9534866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 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)) : 0.210 2187.124 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.40000 939 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142152 -6.5142035 -6.5141985 -6.5141920 -6.5119857 -6.5119823 -6.5116601 -6.5116587 -6.5045653 -6.5045338 -6.5045230 -6.5044905 -5.7618546 -5.7618533 -3.3047966 -3.3047945 -3.2771282 -3.2771267 -3.2564180 -3.2564174 -1.5118801 -1.5115521 -1.5107858 -1.5105477 -1.5077613 -1.5073247 -1.5047311 -1.5044882 -1.5044072 -1.5040282 -1.5022393 -1.5020391 -1.5018769 -1.5016617 -1.4998630 -1.4996729 -1.4988192 -1.4983950 -1.4969035 -1.4965626 -0.1478058 -0.0524815 0.0264620 0.0439164 0.2315604 0.2916378 0.3204494 0.3570167 0.3820945 0.3946402 0.4381122 0.4474090 0.4701467 0.4831239 0.4886420 0.5041725 0.5280704 0.5457127 0.6473239 0.6516100 0.6848454 0.7059276 0.7335069 0.7685748 0.8434412 0.8634671 0.9186015 1.0262997 1.0389593 1.1234269 1.1758559 1.2057778 1.2875288 1.3073499 1.3338998 1.4159773 1.4503962 1.4695990 1.5130495 1.5474760 1.5511662 1.6021357 1.6323137 1.6687031 1.7051671 1.7257157 1.7590668 1.8296595 1.8825875 1.9008082 1.9287247 1.9743873 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.801 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.42222 940 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142212 -6.5142084 -6.5142047 -6.5141972 -6.5119839 -6.5119812 -6.5116587 -6.5116554 -6.5045635 -6.5045306 -6.5045198 -6.5044896 -5.7618518 -5.7618509 -3.3048410 -3.3048401 -3.2771236 -3.2771222 -3.2564141 -3.2564129 -1.5119207 -1.5116250 -1.5106855 -1.5104338 -1.5078252 -1.5074310 -1.5048052 -1.5045577 -1.5045065 -1.5041632 -1.5021823 -1.5019276 -1.5015636 -1.5014392 -1.4996726 -1.4995141 -1.4987461 -1.4983916 -1.4968138 -1.4965681 -0.1313932 -0.0507006 0.0340205 0.0493683 0.2242946 0.2762344 0.3192308 0.3525793 0.3864657 0.3958284 0.4359819 0.4454678 0.4698718 0.4795950 0.4868152 0.5016677 0.5277552 0.5442227 0.6484418 0.6522910 0.6858571 0.7122009 0.7293652 0.7609043 0.8323784 0.8541543 0.9164602 1.0236320 1.0347008 1.1278962 1.1552135 1.2175628 1.2743642 1.3171847 1.3419683 1.4073258 1.4490009 1.4587713 1.5086258 1.5375734 1.5562208 1.5998446 1.6311447 1.6641488 1.6886726 1.7374440 1.7456863 1.8191405 1.8713713 1.9085833 1.9200764 1.9996056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.44444 941 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142218 -6.5142194 -6.5142109 -6.5142048 -6.5119868 -6.5119818 -6.5116610 -6.5116577 -6.5045624 -6.5045312 -6.5045193 -6.5044920 -5.7618498 -5.7618492 -3.3048760 -3.3048753 -3.2771208 -3.2771200 -3.2564112 -3.2564102 -1.5120063 -1.5117083 -1.5106341 -1.5103604 -1.5078734 -1.5076316 -1.5048489 -1.5046456 -1.5045754 -1.5042874 -1.5021719 -1.5019183 -1.5013231 -1.5012328 -1.4995345 -1.4994324 -1.4986994 -1.4984423 -1.4967857 -1.4966052 -0.1150127 -0.0532817 0.0407058 0.0536259 0.2207309 0.2627325 0.3163535 0.3457652 0.3862410 0.4059427 0.4320762 0.4471328 0.4692553 0.4755844 0.4853861 0.4984888 0.5290297 0.5425098 0.6491812 0.6533112 0.6861916 0.7148593 0.7304810 0.7559661 0.8183378 0.8475328 0.9194302 1.0076228 1.0452479 1.1268558 1.1448204 1.2294162 1.2580213 1.3292767 1.3467146 1.4032010 1.4353152 1.4603831 1.4982637 1.5306880 1.5677823 1.5950425 1.6341296 1.6582265 1.6751514 1.7322082 1.7520970 1.8116879 1.8563436 1.8981742 1.9318202 1.9970166 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2667.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.18182 0.46667 942 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142206 -6.5142116 -6.5142057 -6.5119818 -6.5119797 -6.5116573 -6.5116560 -6.5045604 -6.5045299 -6.5045158 -6.5044884 -5.7618483 -5.7618479 -3.3048991 -3.3048983 -3.2771177 -3.2771176 -3.2564089 -3.2564078 -1.5120048 -1.5117658 -1.5105684 -1.5102851 -1.5078357 -1.5076774 -1.5048785 -1.5046562 -1.5046020 -1.5043226 -1.5021141 -1.5018178 -1.5011431 -1.5010707 -1.4994154 -1.4993448 -1.4986010 -1.4984478 -1.4967122 -1.4966189 -0.0990611 -0.0602208 0.0463371 0.0561870 0.2198696 0.2524675 0.3137996 0.3382653 0.3893961 0.4119598 0.4309849 0.4494059 0.4682177 0.4712623 0.4844855 0.4956320 0.5310927 0.5406769 0.6496673 0.6542535 0.6862180 0.7120844 0.7385596 0.7532621 0.8046983 0.8425448 0.9257842 0.9926702 1.0584622 1.1095502 1.1529962 1.2334545 1.2497575 1.3332304 1.3532182 1.4065011 1.4196003 1.4597931 1.4933727 1.5230149 1.5799062 1.5948541 1.6318168 1.6476860 1.6752092 1.7189352 1.7671309 1.8055304 1.8438005 1.8875587 1.9461783 1.9871562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.18182 0.48889 943 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142258 -6.5142227 -6.5142111 -6.5142057 -6.5119827 -6.5119794 -6.5116563 -6.5116550 -6.5045611 -6.5045306 -6.5045159 -6.5044886 -5.7618474 -5.7618473 -3.3049110 -3.3049100 -3.2771167 -3.2771163 -3.2564077 -3.2564076 -1.5119997 -1.5118552 -1.5105420 -1.5102489 -1.5078343 -1.5076517 -1.5048985 -1.5047002 -1.5046269 -1.5043607 -1.5021210 -1.5018315 -1.5010710 -1.5009965 -1.4993325 -1.4993038 -1.4985884 -1.4984845 -1.4966852 -1.4966114 -0.0840982 -0.0708024 0.0500063 0.0569774 0.2201980 0.2467066 0.3125766 0.3333817 0.3924740 0.4125970 0.4332382 0.4510012 0.4671692 0.4680224 0.4840819 0.4939815 0.5329081 0.5391181 0.6499131 0.6548033 0.6861794 0.7097216 0.7460585 0.7518744 0.7952288 0.8397374 0.9317109 0.9825581 1.0736659 1.0913010 1.1607611 1.2263050 1.2539408 1.3298149 1.3631156 1.4036084 1.4167951 1.4528102 1.4992997 1.5131091 1.5889467 1.5980027 1.6261348 1.6384241 1.6828769 1.7075889 1.7810330 1.7974264 1.8370065 1.8813649 1.9599762 1.9751727 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1170.409 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.00000 944 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141082 -6.5140866 -6.5140493 -6.5140444 -6.5119969 -6.5119817 -6.5116757 -6.5116683 -6.5045826 -6.5045762 -6.5045591 -6.5044760 -5.7619179 -5.7619140 -3.3036993 -3.3036923 -3.2772323 -3.2772293 -3.2565120 -3.2565089 -1.5163591 -1.5157797 -1.5102674 -1.5101003 -1.5088734 -1.5078493 -1.5054576 -1.5047507 -1.5035632 -1.5031497 -1.5027530 -1.5022401 -1.5019335 -1.5017435 -1.5013264 -1.5010487 -1.4994604 -1.4985952 -1.4974013 -1.4964912 -0.3060199 -0.1844965 -0.0898324 -0.0561869 0.2016667 0.2368368 0.3289413 0.3683951 0.4472044 0.4954935 0.4976196 0.5013446 0.5086536 0.5158503 0.5257236 0.5411186 0.5520223 0.5597340 0.7213481 0.7630039 0.7759519 0.8338587 0.9150865 0.9151100 1.0249372 1.0412243 1.1112212 1.1389422 1.1636475 1.1918360 1.2385100 1.3012313 1.3670687 1.3841246 1.3920644 1.4030435 1.4174714 1.4650216 1.4769166 1.5243108 1.5339853 1.5476649 1.5854229 1.5974200 1.6321384 1.6595687 1.6998590 1.7430649 1.7508666 1.8218897 1.8283415 1.8382224 1.9111068 1.9354956 1.9804356 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.02222 945 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141091 -6.5140947 -6.5140514 -6.5140473 -6.5119972 -6.5119832 -6.5116759 -6.5116695 -6.5045817 -6.5045762 -6.5045596 -6.5044759 -5.7619177 -5.7619137 -3.3037061 -3.3036983 -3.2772318 -3.2772290 -3.2565114 -3.2565084 -1.5163274 -1.5158427 -1.5102256 -1.5100930 -1.5089027 -1.5079075 -1.5055165 -1.5047909 -1.5035666 -1.5031561 -1.5027709 -1.5022476 -1.5019763 -1.5017677 -1.5013399 -1.5010763 -1.4994708 -1.4986119 -1.4974068 -1.4964437 -0.3054909 -0.1840076 -0.0893816 -0.0557583 0.2021614 0.2373540 0.3293619 0.3685355 0.4472489 0.4941473 0.4973444 0.5023127 0.5088017 0.5156506 0.5259538 0.5408331 0.5519263 0.5598638 0.7211989 0.7629550 0.7718087 0.8339410 0.9052452 0.9202827 1.0178432 1.0345144 1.1128197 1.1444766 1.1652817 1.1930291 1.2431711 1.3059732 1.3573493 1.3821333 1.3889860 1.3975222 1.4210469 1.4739955 1.4804585 1.5124287 1.5346140 1.5516569 1.5877617 1.5962024 1.6414748 1.6664903 1.6978612 1.7306975 1.7539451 1.8271969 1.8326156 1.8432158 1.8971345 1.9401954 1.9913224 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.04444 946 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141125 -6.5140965 -6.5140542 -6.5140529 -6.5119975 -6.5119846 -6.5116778 -6.5116731 -6.5045839 -6.5045782 -6.5045602 -6.5044780 -5.7619167 -5.7619127 -3.3037237 -3.3037161 -3.2772303 -3.2772277 -3.2565102 -3.2565075 -1.5162600 -1.5157386 -1.5100802 -1.5099889 -1.5089652 -1.5079809 -1.5055824 -1.5048916 -1.5035630 -1.5031456 -1.5027802 -1.5022569 -1.5020393 -1.5018590 -1.5013990 -1.5011536 -1.4994889 -1.4986121 -1.4974186 -1.4964710 -0.3039040 -0.1825422 -0.0880303 -0.0544743 0.2036419 0.2389049 0.3306175 0.3689480 0.4473797 0.4909785 0.4976420 0.5028661 0.5095187 0.5151893 0.5265872 0.5398538 0.5516425 0.5602809 0.7204900 0.7584678 0.7650671 0.8337666 0.8898167 0.9232689 0.9988069 1.0168983 1.1155687 1.1599412 1.1690957 1.1960740 1.2565771 1.3161528 1.3339006 1.3641596 1.3868776 1.4002979 1.4322550 1.4763793 1.4793070 1.5056191 1.5349660 1.5589470 1.5965406 1.5998113 1.6576707 1.6715238 1.6978521 1.7182420 1.7598300 1.8277146 1.8421361 1.8565830 1.8792643 1.9480694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.06667 947 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141162 -6.5140981 -6.5140600 -6.5140571 -6.5119950 -6.5119843 -6.5116739 -6.5116727 -6.5045814 -6.5045767 -6.5045569 -6.5044785 -5.7619150 -5.7619111 -3.3037525 -3.3037456 -3.2772271 -3.2772250 -3.2565077 -3.2565050 -1.5160949 -1.5155760 -1.5098933 -1.5097830 -1.5090436 -1.5080486 -1.5056188 -1.5049455 -1.5034900 -1.5030529 -1.5027660 -1.5022400 -1.5020989 -1.5019432 -1.5014675 -1.5012017 -1.4994669 -1.4985553 -1.4974003 -1.4964729 -0.3012609 -0.1801039 -0.0857829 -0.0523411 0.2061003 0.2414850 0.3326886 0.3696045 0.4475848 0.4872357 0.4983706 0.5018682 0.5102217 0.5151083 0.5274739 0.5378036 0.5512186 0.5610104 0.7177979 0.7441274 0.7651239 0.8313405 0.8718181 0.9255456 0.9722879 0.9924936 1.1169933 1.1700365 1.1841218 1.2017961 1.2736378 1.3019211 1.3302511 1.3399123 1.3918426 1.4078920 1.4379184 1.4657899 1.4767113 1.5028883 1.5485284 1.5637687 1.6057147 1.6190914 1.6458336 1.6754385 1.7078526 1.7245165 1.7776239 1.8232630 1.8411041 1.8477673 1.9008820 1.9520178 1.9815247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.592 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.08889 948 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141168 -6.5141064 -6.5140657 -6.5140627 -6.5119927 -6.5119838 -6.5116730 -6.5116715 -6.5045784 -6.5045743 -6.5045558 -6.5044785 -5.7619127 -5.7619089 -3.3037924 -3.3037851 -3.2772232 -3.2772212 -3.2565042 -3.2565016 -1.5158658 -1.5153913 -1.5095783 -1.5095433 -1.5091562 -1.5081624 -1.5057181 -1.5050158 -1.5033631 -1.5030152 -1.5027487 -1.5022457 -1.5021531 -1.5020128 -1.5015199 -1.5012905 -1.4994307 -1.4985302 -1.4973711 -1.4964682 -0.2975644 -0.1767001 -0.0826479 -0.0493709 0.2095206 0.2450860 0.3355373 0.3704565 0.4478411 0.4832330 0.4993427 0.4997418 0.5094508 0.5161212 0.5283088 0.5342468 0.5507650 0.5620317 0.7083445 0.7336282 0.7657524 0.8210258 0.8591085 0.9266504 0.9425246 0.9647084 1.1160454 1.1714635 1.1959208 1.2217861 1.2658852 1.2925049 1.3217459 1.3361383 1.3939531 1.4157969 1.4318534 1.4616744 1.4897289 1.5014847 1.5586340 1.5674181 1.6055119 1.6310800 1.6547225 1.6694886 1.7264335 1.7420732 1.7961539 1.8113667 1.8392278 1.8515452 1.9180615 1.9542406 1.9594521 1.9996617 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.11111 949 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141235 -6.5141114 -6.5140729 -6.5140704 -6.5119930 -6.5119882 -6.5116743 -6.5116720 -6.5045793 -6.5045728 -6.5045564 -6.5044805 -5.7619099 -5.7619062 -3.3038418 -3.3038357 -3.2772188 -3.2772167 -3.2565001 -3.2564980 -1.5156023 -1.5151031 -1.5093872 -1.5091868 -1.5091493 -1.5083340 -1.5058450 -1.5051789 -1.5032928 -1.5029748 -1.5027311 -1.5022734 -1.5022381 -1.5020922 -1.5016307 -1.5014223 -1.4994274 -1.4985317 -1.4973954 -1.4964701 -0.2928188 -0.1723416 -0.0786372 -0.0455812 0.2138804 0.2496943 0.3391035 0.3714370 0.4481093 0.4790309 0.4965828 0.5004092 0.5074096 0.5173461 0.5270641 0.5306965 0.5503827 0.5632612 0.6918020 0.7304609 0.7654517 0.8015226 0.8556028 0.9079476 0.9253076 0.9410838 1.1117192 1.1698930 1.1983363 1.2294870 1.2592357 1.2845237 1.3211779 1.3327256 1.3898804 1.4165724 1.4409587 1.4657336 1.4986424 1.5143353 1.5518489 1.5800601 1.5896450 1.6352342 1.6789787 1.6883655 1.7273445 1.7703322 1.7822229 1.8251533 1.8540258 1.8574354 1.9122191 1.9303192 1.9828693 1.9867241 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.992 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.13333 950 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141275 -6.5141212 -6.5140815 -6.5140801 -6.5119917 -6.5119904 -6.5116752 -6.5116710 -6.5045796 -6.5045724 -6.5045551 -6.5044812 -5.7619065 -5.7619029 -3.3039007 -3.3038939 -3.2772130 -3.2772117 -3.2564957 -3.2564928 -1.5152659 -1.5148255 -1.5095304 -1.5088275 -1.5087341 -1.5085011 -1.5059552 -1.5053270 -1.5032242 -1.5029383 -1.5026915 -1.5023922 -1.5022929 -1.5021625 -1.5017562 -1.5015332 -1.4994138 -1.4985254 -1.4973845 -1.4964748 -0.2870302 -0.1670433 -0.0737669 -0.0409961 0.2191502 0.2552940 0.3432860 0.3724702 0.4483157 0.4745896 0.4917481 0.5008886 0.5047266 0.5165470 0.5222043 0.5304775 0.5501084 0.5645521 0.6749731 0.7299102 0.7592457 0.7843344 0.8548481 0.8764005 0.9009568 0.9385677 1.1025659 1.1631860 1.1958954 1.2123626 1.2523688 1.3055564 1.3074506 1.3281701 1.3866880 1.4325126 1.4401229 1.4805955 1.5064350 1.5148794 1.5527380 1.5750393 1.6044229 1.6361300 1.6947153 1.7158123 1.7270804 1.7830403 1.7886886 1.8279077 1.8578190 1.8858267 1.8999481 1.9230501 1.9634022 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)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.15556 951 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141303 -6.5141255 -6.5140906 -6.5140895 -6.5119915 -6.5119911 -6.5116735 -6.5116703 -6.5045794 -6.5045688 -6.5045522 -6.5044821 -5.7619027 -5.7618992 -3.3039664 -3.3039614 -3.2772066 -3.2772055 -3.2564894 -3.2564873 -1.5148479 -1.5144944 -1.5096993 -1.5087324 -1.5083089 -1.5082449 -1.5061244 -1.5054752 -1.5032154 -1.5028556 -1.5026636 -1.5025101 -1.5023463 -1.5021385 -1.5018445 -1.5016363 -1.4993832 -1.4984917 -1.4973515 -1.4964766 -0.2802059 -0.1608260 -0.0680604 -0.0356494 0.2252890 0.2618627 0.3479096 0.3734900 0.4482967 0.4698524 0.4828064 0.4982325 0.5034502 0.5117483 0.5214113 0.5299714 0.5499337 0.5657382 0.6611176 0.7290956 0.7418635 0.7796847 0.8411631 0.8523851 0.8799249 0.9409934 1.0874903 1.1487118 1.1847612 1.2064214 1.2423694 1.2840112 1.3042205 1.3548248 1.3872268 1.4345890 1.4530308 1.4809731 1.5055950 1.5194460 1.5597252 1.5861425 1.6223297 1.6441822 1.6936870 1.7165833 1.7629317 1.7828930 1.8008975 1.8320556 1.8598152 1.8853772 1.9029767 1.9478876 1.9507516 1.9959489 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2479.953 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.17778 952 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141351 -6.5141315 -6.5140974 -6.5140946 -6.5119909 -6.5119879 -6.5116723 -6.5116673 -6.5045782 -6.5045629 -6.5045476 -6.5044825 -5.7618984 -5.7618951 -3.3040383 -3.3040350 -3.2771996 -3.2771985 -3.2564824 -3.2564808 -1.5144283 -1.5141146 -1.5098514 -1.5089008 -1.5077673 -1.5076555 -1.5062346 -1.5056040 -1.5032681 -1.5027928 -1.5027426 -1.5025029 -1.5023034 -1.5020735 -1.5019845 -1.5016498 -1.4993394 -1.4984669 -1.4972762 -1.4964681 -0.2723562 -0.1537175 -0.0615476 -0.0295867 0.2322453 0.2693693 0.3526177 0.3744993 0.4475645 0.4643833 0.4679316 0.4940232 0.5023342 0.5090288 0.5215067 0.5282374 0.5498499 0.5666052 0.6510986 0.7163658 0.7335191 0.7800350 0.8118649 0.8301472 0.8760771 0.9435233 1.0671731 1.1283171 1.1714798 1.2054020 1.2370022 1.2619690 1.2885077 1.3767270 1.4039620 1.4291991 1.4558253 1.4671930 1.5122463 1.5376161 1.5685255 1.6000314 1.6357130 1.6571595 1.7008525 1.7163882 1.7701918 1.8007677 1.8045672 1.8442944 1.8554329 1.8805928 1.9082167 1.9605223 1.9711634 1.9979718 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)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2501.058 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.20000 953 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141474 -6.5141395 -6.5141128 -6.5141059 -6.5119913 -6.5119884 -6.5116722 -6.5116666 -6.5045787 -6.5045615 -6.5045447 -6.5044850 -5.7618939 -5.7618908 -3.3041175 -3.3041139 -3.2771923 -3.2771912 -3.2564760 -3.2564749 -1.5140213 -1.5137621 -1.5100543 -1.5091480 -1.5072144 -1.5071095 -1.5064099 -1.5057752 -1.5033891 -1.5029654 -1.5028176 -1.5025218 -1.5022426 -1.5022120 -1.5019345 -1.5016764 -1.4993064 -1.4984573 -1.4972428 -1.4964759 -0.2634951 -0.1457561 -0.0542695 -0.0228690 0.2399481 0.2777715 0.3566058 0.3757277 0.4430072 0.4489176 0.4608166 0.4902336 0.4999821 0.5083247 0.5209927 0.5251093 0.5498258 0.5669054 0.6446156 0.6973702 0.7334653 0.7784536 0.7850302 0.8062197 0.8791512 0.9449946 1.0439616 1.1062411 1.1557723 1.2054958 1.2328639 1.2422690 1.2774354 1.3715216 1.4071537 1.4488668 1.4513847 1.4610257 1.5200465 1.5532362 1.5798918 1.6036089 1.6554198 1.6755578 1.7094564 1.7131624 1.7708142 1.7951184 1.8243649 1.8444241 1.8594819 1.8921578 1.9132841 1.9684722 1.9884006 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1193.867 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.22222 954 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141572 -6.5141458 -6.5141227 -6.5141184 -6.5119920 -6.5119884 -6.5116716 -6.5116659 -6.5045787 -6.5045583 -6.5045415 -6.5044862 -5.7618893 -5.7618863 -3.3041996 -3.3041961 -3.2771846 -3.2771836 -3.2564691 -3.2564681 -1.5135904 -1.5133795 -1.5102347 -1.5094323 -1.5066945 -1.5065622 -1.5064220 -1.5059605 -1.5035297 -1.5031432 -1.5029578 -1.5025039 -1.5024031 -1.5021067 -1.5017897 -1.5015999 -1.4992610 -1.4984459 -1.4972022 -1.4964798 -0.2536396 -0.1369926 -0.0462794 -0.0155774 0.2483012 0.2870078 0.3581129 0.3779086 0.4233163 0.4408909 0.4579764 0.4867011 0.4972331 0.5074985 0.5183692 0.5220088 0.5498076 0.5663761 0.6409224 0.6814976 0.7331421 0.7564890 0.7723577 0.7938861 0.8833891 0.9441072 1.0206758 1.0850206 1.1365891 1.2053354 1.2204532 1.2334589 1.2732421 1.3592499 1.3846592 1.4459720 1.4637653 1.4847868 1.5268608 1.5602696 1.5722377 1.6374174 1.6636263 1.6850519 1.7059743 1.7277305 1.7682752 1.7940722 1.8302455 1.8424253 1.8704976 1.9157003 1.9211768 1.9809681 1.9986935 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= 0.12500 0.22727 0.24444 955 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141703 -6.5141503 -6.5141361 -6.5141348 -6.5119928 -6.5119906 -6.5116680 -6.5116676 -6.5045774 -6.5045554 -6.5045390 -6.5044906 -5.7618845 -5.7618816 -3.3042845 -3.3042805 -3.2771772 -3.2771760 -3.2564620 -3.2564611 -1.5131714 -1.5130295 -1.5104651 -1.5096997 -1.5068298 -1.5062179 -1.5059185 -1.5058177 -1.5036893 -1.5033630 -1.5031648 -1.5025883 -1.5024708 -1.5020171 -1.5015895 -1.5014331 -1.4992214 -1.4984419 -1.4971746 -1.4965498 -0.2428124 -0.1274977 -0.0376503 -0.0078196 0.2571584 0.2969758 0.3544727 0.3815064 0.4027910 0.4314985 0.4569716 0.4830347 0.4944284 0.5053241 0.5132267 0.5200072 0.5497029 0.5647918 0.6392489 0.6696653 0.7281968 0.7361434 0.7567909 0.7939809 0.8871469 0.9390607 1.0001089 1.0660804 1.1151905 1.1964585 1.2153682 1.2270146 1.2744776 1.3430193 1.3619253 1.4468786 1.4689978 1.4931621 1.5333939 1.5675716 1.5811459 1.6553033 1.6675816 1.6929844 1.7011548 1.7511554 1.7614248 1.7838476 1.8354512 1.8643999 1.8814724 1.9132238 1.9497702 1.9904890 1.9952335 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.26667 956 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141790 -6.5141591 -6.5141468 -6.5141442 -6.5119892 -6.5119866 -6.5116659 -6.5116636 -6.5045747 -6.5045479 -6.5045350 -6.5044897 -5.7618796 -5.7618769 -3.3043694 -3.3043652 -3.2771681 -3.2771678 -3.2564548 -3.2564537 -1.5127874 -1.5126618 -1.5106331 -1.5099216 -1.5069805 -1.5063837 -1.5052845 -1.5052138 -1.5038357 -1.5035371 -1.5033553 -1.5027902 -1.5023929 -1.5019499 -1.5013771 -1.5011732 -1.4991180 -1.4984125 -1.4970797 -1.4965122 -0.2310426 -0.1173700 -0.0284790 0.0002625 0.2662643 0.3074424 0.3434457 0.3827389 0.3898865 0.4201516 0.4567601 0.4786273 0.4916058 0.5013454 0.5080108 0.5176324 0.5494538 0.5620725 0.6389802 0.6616712 0.7116213 0.7259336 0.7480207 0.7962677 0.8891533 0.9286163 0.9843260 1.0503395 1.0935128 1.1834911 1.2155183 1.2197780 1.2779385 1.3239032 1.3456906 1.4499556 1.4744580 1.4794366 1.5384846 1.5673932 1.6097887 1.6448612 1.6742404 1.6906471 1.7318036 1.7405020 1.7503507 1.8060825 1.8337898 1.8842340 1.9078886 1.9149049 1.9528055 1.9811554 1.9912829 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.28889 957 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141851 -6.5141655 -6.5141547 -6.5141518 -6.5119879 -6.5119851 -6.5116657 -6.5116628 -6.5045740 -6.5045473 -6.5045319 -6.5044914 -5.7618747 -5.7618723 -3.3044531 -3.3044479 -3.2771602 -3.2771599 -3.2564482 -3.2564466 -1.5124416 -1.5123128 -1.5107558 -1.5101229 -1.5071395 -1.5065457 -1.5046937 -1.5045786 -1.5039947 -1.5036855 -1.5035508 -1.5029638 -1.5023402 -1.5019228 -1.5011292 -1.5009216 -1.4991320 -1.4984016 -1.4970671 -1.4965110 -0.2183680 -0.1067483 -0.0188994 0.0084859 0.2749976 0.3167028 0.3278029 0.3727603 0.3906435 0.4102024 0.4566201 0.4727505 0.4884321 0.4968116 0.5030729 0.5145916 0.5490015 0.5583488 0.6396482 0.6567641 0.6964431 0.7162712 0.7451932 0.7983844 0.8878037 0.9147795 0.9727316 1.0380800 1.0735299 1.1739961 1.2018837 1.2225813 1.2771350 1.3101278 1.3359755 1.4476819 1.4650410 1.4818740 1.5377352 1.5703048 1.6026369 1.6659683 1.6726933 1.6983820 1.7121929 1.7321707 1.7842017 1.8085882 1.8489312 1.8957997 1.9137766 1.9416219 1.9486137 1.9784994 1.9847693 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.31111 958 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141870 -6.5141742 -6.5141626 -6.5141597 -6.5119872 -6.5119842 -6.5116643 -6.5116618 -6.5045731 -6.5045434 -6.5045292 -6.5044916 -5.7618701 -5.7618678 -3.3045338 -3.3045284 -3.2771526 -3.2771523 -3.2564414 -3.2564399 -1.5121365 -1.5120001 -1.5108505 -1.5103190 -1.5072716 -1.5067256 -1.5042645 -1.5041060 -1.5039938 -1.5037624 -1.5036887 -1.5031177 -1.5022889 -1.5018991 -1.5008642 -1.5006420 -1.4990750 -1.4983973 -1.4970190 -1.4965192 -0.2048379 -0.0958348 -0.0090951 0.0166221 0.2807336 0.3072242 0.3308173 0.3610026 0.3871783 0.4077619 0.4555861 0.4655825 0.4840662 0.4935006 0.4982504 0.5111892 0.5482981 0.5539693 0.6409031 0.6539525 0.6858721 0.7088529 0.7437980 0.7991108 0.8816784 0.9019182 0.9630808 1.0283811 1.0576931 1.1688814 1.1847228 1.2216802 1.2680826 1.3113637 1.3292376 1.4319002 1.4666164 1.4864622 1.5311532 1.5729989 1.5886984 1.6661017 1.6722218 1.6885208 1.7216045 1.7389657 1.7932359 1.8226750 1.8608097 1.9003648 1.9304819 1.9428757 1.9497778 1.9778719 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.33333 959 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141958 -6.5141858 -6.5141741 -6.5141691 -6.5119872 -6.5119847 -6.5116631 -6.5116621 -6.5045743 -6.5045407 -6.5045273 -6.5044921 -5.7618656 -5.7618636 -3.3046097 -3.3046060 -3.2771456 -3.2771451 -3.2564350 -3.2564338 -1.5119249 -1.5117863 -1.5109238 -1.5105081 -1.5074264 -1.5069100 -1.5043816 -1.5041310 -1.5040109 -1.5036196 -1.5033721 -1.5030801 -1.5022475 -1.5019191 -1.5006011 -1.5003865 -1.4990133 -1.4984142 -1.4969854 -1.4965287 -0.1905192 -0.0849276 0.0006768 0.0244115 0.2736245 0.3028926 0.3354218 0.3523513 0.3806823 0.4101877 0.4506490 0.4602875 0.4785691 0.4914212 0.4940093 0.5080022 0.5470156 0.5496176 0.6424812 0.6522936 0.6801415 0.7044188 0.7422573 0.7969734 0.8730278 0.8909764 0.9539538 1.0194268 1.0487179 1.1616336 1.1727102 1.2100519 1.2648320 1.3175291 1.3245576 1.4170510 1.4688015 1.4879763 1.5228581 1.5635629 1.5926084 1.6500697 1.6623815 1.6774787 1.7234033 1.7769638 1.7869569 1.8237120 1.8868858 1.8967624 1.9324116 1.9380613 1.9684388 1.9912661 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= 0.12500 0.22727 0.35556 960 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142008 -6.5141928 -6.5141783 -6.5141764 -6.5119860 -6.5119836 -6.5116636 -6.5116618 -6.5045721 -6.5045380 -6.5045270 -6.5044916 -5.7618614 -5.7618598 -3.3046789 -3.3046768 -3.2771396 -3.2771384 -3.2564285 -3.2564279 -1.5118311 -1.5115902 -1.5109220 -1.5106255 -1.5075462 -1.5070825 -1.5044965 -1.5042453 -1.5041610 -1.5037231 -1.5027931 -1.5026867 -1.5021709 -1.5018961 -1.5003563 -1.5001469 -1.4989491 -1.4984102 -1.4969319 -1.4965452 -0.1754974 -0.0744758 0.0100686 0.0316063 0.2577063 0.3055695 0.3258771 0.3573911 0.3760942 0.4112093 0.4428127 0.4570974 0.4736735 0.4893378 0.4908878 0.5055922 0.5435629 0.5472062 0.6441997 0.6512889 0.6783438 0.7027647 0.7402291 0.7909180 0.8665092 0.8797360 0.9448962 1.0116172 1.0463565 1.1436266 1.1753155 1.1906374 1.2695933 1.3093473 1.3334334 1.4081119 1.4632345 1.4877938 1.5152935 1.5573056 1.6022810 1.6256623 1.6511068 1.6721477 1.7311444 1.7637386 1.8091160 1.8304856 1.8818026 1.9143676 1.9277841 1.9444654 1.9741200 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.37778 961 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142081 -6.5141951 -6.5141888 -6.5141866 -6.5119841 -6.5119835 -6.5116604 -6.5116592 -6.5045698 -6.5045329 -6.5045262 -6.5044903 -5.7618576 -5.7618563 -3.3047417 -3.3047401 -3.2771333 -3.2771321 -3.2564227 -3.2564224 -1.5118006 -1.5114971 -1.5109410 -1.5106314 -1.5076508 -1.5071569 -1.5046258 -1.5043920 -1.5043113 -1.5038832 -1.5023458 -1.5023414 -1.5020626 -1.5017868 -1.5001162 -1.4998888 -1.4988900 -1.4984108 -1.4968891 -1.4965389 -0.1598907 -0.0651566 0.0186447 0.0380505 0.2426937 0.2974447 0.3229367 0.3600462 0.3788446 0.4071982 0.4382500 0.4525270 0.4711859 0.4865467 0.4888805 0.5041206 0.5391877 0.5457866 0.6458512 0.6509183 0.6787641 0.7035495 0.7378841 0.7817862 0.8611857 0.8693799 0.9364581 1.0072564 1.0469277 1.1265022 1.1666977 1.1848563 1.2752579 1.2974342 1.3453801 1.4047781 1.4508872 1.4832715 1.5111907 1.5596494 1.6003570 1.6109268 1.6400129 1.6709353 1.7352274 1.7540227 1.7938041 1.8563903 1.8771325 1.9166974 1.9283214 1.9507607 1.9954636 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.40000 962 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142153 -6.5142023 -6.5141987 -6.5141929 -6.5119859 -6.5119834 -6.5116615 -6.5116593 -6.5045697 -6.5045307 -6.5045255 -6.5044917 -5.7618545 -5.7618534 -3.3047966 -3.3047947 -3.2771283 -3.2771277 -3.2564182 -3.2564176 -1.5118584 -1.5114942 -1.5108687 -1.5105947 -1.5077332 -1.5073274 -1.5047519 -1.5045147 -1.5044210 -1.5040561 -1.5022339 -1.5020447 -1.5018375 -1.5016934 -1.4998681 -1.4996838 -1.4988516 -1.4984192 -1.4968718 -1.4965529 -0.1438586 -0.0579393 0.0260194 0.0437172 0.2308556 0.2818297 0.3252676 0.3574939 0.3873468 0.4000348 0.4375543 0.4474553 0.4706297 0.4835767 0.4871904 0.5031621 0.5353211 0.5442951 0.6472427 0.6512502 0.6797367 0.7060934 0.7358447 0.7720359 0.8496153 0.8654271 0.9305700 1.0073307 1.0457514 1.1143503 1.1453866 1.1949511 1.2676649 1.2976149 1.3563734 1.4034610 1.4393597 1.4721910 1.5122205 1.5650044 1.5786912 1.6101492 1.6391806 1.6705169 1.7238695 1.7609095 1.7784401 1.8454144 1.8933705 1.9067024 1.9261647 1.9786140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 91 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.750 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.22727 0.42222 963 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142175 -6.5142095 -6.5142067 -6.5141957 -6.5119850 -6.5119825 -6.5116602 -6.5116585 -6.5045651 -6.5045285 -6.5045249 -6.5044896 -5.7618517 -5.7618510 -3.3048406 -3.3048402 -3.2771241 -3.2771234 -3.2564142 -3.2564129 -1.5119017 -1.5115793 -1.5107775 -1.5105022 -1.5077820 -1.5074376 -1.5048107 -1.5045667 -1.5045118 -1.5041695 -1.5021695 -1.5019237 -1.5015488 -1.5014606 -1.4996853 -1.4995506 -1.4987825 -1.4984009 -1.4967848 -1.4965784 -0.1276216 -0.0540334 0.0321858 0.0485198 0.2227140 0.2665801 0.3252278 0.3542741 0.3885930 0.4018719 0.4366253 0.4450820 0.4706259 0.4805190 0.4857934 0.5019929 0.5325840 0.5426368 0.6482828 0.6521393 0.6803858 0.7086629 0.7355572 0.7639382 0.8355199 0.8622091 0.9295625 1.0114270 1.0390399 1.1078790 1.1277377 1.2069969 1.2498657 1.3078372 1.3627463 1.4007365 1.4343058 1.4617906 1.5126474 1.5502033 1.5802024 1.6049266 1.6457129 1.6703179 1.7090780 1.7640304 1.7731520 1.8326300 1.8823226 1.9068487 1.9314972 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.44444 964 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142222 -6.5142154 -6.5142124 -6.5142030 -6.5119861 -6.5119842 -6.5116602 -6.5116565 -6.5045657 -6.5045279 -6.5045230 -6.5044908 -5.7618498 -5.7618491 -3.3048760 -3.3048753 -3.2771211 -3.2771201 -3.2564112 -3.2564105 -1.5119476 -1.5117010 -1.5107006 -1.5103971 -1.5078219 -1.5075696 -1.5048958 -1.5046670 -1.5045909 -1.5043067 -1.5021457 -1.5018836 -1.5013219 -1.5012567 -1.4995266 -1.4994180 -1.4987255 -1.4984511 -1.4967564 -1.4966167 -0.1114908 -0.0545085 0.0376082 0.0520462 0.2179551 0.2538078 0.3230296 0.3492942 0.3872392 0.4089856 0.4349702 0.4461092 0.4703310 0.4774346 0.4848648 0.5001135 0.5313925 0.5408189 0.6490273 0.6532256 0.6805377 0.7090313 0.7387754 0.7585564 0.8217344 0.8573233 0.9338295 1.0174648 1.0289329 1.0957332 1.1247634 1.2194032 1.2311764 1.3191639 1.3611541 1.3972559 1.4349521 1.4592106 1.5084899 1.5291294 1.5892294 1.6048177 1.6483850 1.6712411 1.6979332 1.7506906 1.7857443 1.8232863 1.8668148 1.8992463 1.9447762 1.9983725 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4879.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.22727 0.46667 965 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142213 -6.5142091 -6.5142058 -6.5119839 -6.5119803 -6.5116570 -6.5116564 -6.5045649 -6.5045267 -6.5045224 -6.5044863 -5.7618483 -5.7618479 -3.3048992 -3.3048982 -3.2771180 -3.2771177 -3.2564088 -3.2564085 -1.5119615 -1.5117482 -1.5106321 -1.5103226 -1.5078202 -1.5076433 -1.5049318 -1.5046978 -1.5046276 -1.5043194 -1.5020823 -1.5017830 -1.5011551 -1.5010893 -1.4993959 -1.4993411 -1.4986401 -1.4984717 -1.4967293 -1.4966039 -0.0959050 -0.0597023 0.0425411 0.0537693 0.2157046 0.2446290 0.3208461 0.3430403 0.3894436 0.4118552 0.4363005 0.4479014 0.4693339 0.4747618 0.4844829 0.4978031 0.5316274 0.5389617 0.6495403 0.6541696 0.6804118 0.7074762 0.7447741 0.7556502 0.8097955 0.8523365 0.9411395 1.0118056 1.0325355 1.0782963 1.1321016 1.2144257 1.2305335 1.3271642 1.3584679 1.3893469 1.4417957 1.4646995 1.4991253 1.5108500 1.5962023 1.6115000 1.6449042 1.6674298 1.6988419 1.7374605 1.7976582 1.8181891 1.8528520 1.8910550 1.9581990 1.9911838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2833.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.22727 0.48889 966 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142250 -6.5142221 -6.5142088 -6.5142060 -6.5119832 -6.5119818 -6.5116566 -6.5116547 -6.5045667 -6.5045236 -6.5045225 -6.5044850 -5.7618475 -5.7618473 -3.3049108 -3.3049099 -3.2771170 -3.2771165 -3.2564076 -3.2564072 -1.5119833 -1.5118112 -1.5106087 -1.5102944 -1.5078060 -1.5076836 -1.5049537 -1.5046938 -1.5046174 -1.5043154 -1.5020765 -1.5018055 -1.5010870 -1.5010200 -1.4993222 -1.4993057 -1.4985952 -1.4984690 -1.4966951 -1.4966146 -0.0814981 -0.0690223 0.0461423 0.0538111 0.2149311 0.2398196 0.3198221 0.3386631 0.3921092 0.4113025 0.4391136 0.4491372 0.4680197 0.4732574 0.4844650 0.4961238 0.5324588 0.5374891 0.6498044 0.6547101 0.6802606 0.7060587 0.7501373 0.7541837 0.8021643 0.8492589 0.9473874 1.0032714 1.0450237 1.0615595 1.1391205 1.2035234 1.2373968 1.3283570 1.3644582 1.3773968 1.4520079 1.4706487 1.4901583 1.4974937 1.6007944 1.6187267 1.6406309 1.6602589 1.7092926 1.7242229 1.8063314 1.8164193 1.8431532 1.8858818 1.9706242 1.9818438 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1180.434 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.00000 967 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141084 -6.5140883 -6.5140496 -6.5140444 -6.5119959 -6.5119826 -6.5116781 -6.5116740 -6.5045816 -6.5045735 -6.5045591 -6.5044818 -5.7619177 -5.7619143 -3.3036989 -3.3036928 -3.2772320 -3.2772302 -3.2565122 -3.2565089 -1.5163607 -1.5158596 -1.5102629 -1.5101059 -1.5088129 -1.5079349 -1.5054230 -1.5048088 -1.5035949 -1.5032279 -1.5027218 -1.5022953 -1.5018850 -1.5016773 -1.5014133 -1.5011053 -1.4993965 -1.4986302 -1.4973480 -1.4965257 -0.3004868 -0.1979217 -0.0862469 -0.0540440 0.2028774 0.2425151 0.3259439 0.3787127 0.4417075 0.4958005 0.5005690 0.5025588 0.5072453 0.5152069 0.5276068 0.5409318 0.5509504 0.5585243 0.7263821 0.7505149 0.7833739 0.8165777 0.9020529 0.9063242 1.0267695 1.0425613 1.1060363 1.1407471 1.1736159 1.1862919 1.2453404 1.3044366 1.3751005 1.3907111 1.3937408 1.4118363 1.4328642 1.4619255 1.4933053 1.5299406 1.5351130 1.5452878 1.5945009 1.6110883 1.6422601 1.6770628 1.6921908 1.7398690 1.7496222 1.8126846 1.8189340 1.8244745 1.8890104 1.9078770 1.9603903 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.02222 968 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5140963 -6.5140524 -6.5140479 -6.5119937 -6.5119841 -6.5116758 -6.5116709 -6.5045796 -6.5045723 -6.5045566 -6.5044819 -5.7619174 -5.7619140 -3.3037057 -3.3036988 -3.2772313 -3.2772294 -3.2565115 -3.2565080 -1.5163096 -1.5158911 -1.5102150 -1.5101101 -1.5088485 -1.5079925 -1.5054714 -1.5048498 -1.5035369 -1.5031866 -1.5027043 -1.5022861 -1.5019377 -1.5016992 -1.5014116 -1.5011324 -1.4993938 -1.4986454 -1.4973303 -1.4965203 -0.2999588 -0.1974257 -0.0857982 -0.0536189 0.2033654 0.2430306 0.3263815 0.3788270 0.4417445 0.4951808 0.4993765 0.5029916 0.5079512 0.5150418 0.5279133 0.5407056 0.5508955 0.5586672 0.7262759 0.7504765 0.7791078 0.8167030 0.8936184 0.9101088 1.0197386 1.0359669 1.1074185 1.1462653 1.1746023 1.1902298 1.2479224 1.3090085 1.3623741 1.3887433 1.3926686 1.4123621 1.4291365 1.4734986 1.4945201 1.5145472 1.5409317 1.5545792 1.5980499 1.6083017 1.6449721 1.6741427 1.6983070 1.7410917 1.7455620 1.8032823 1.8248658 1.8403380 1.8696613 1.9201677 1.9693570 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5027.083 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.04444 969 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141108 -6.5140983 -6.5140529 -6.5140495 -6.5119931 -6.5119838 -6.5116757 -6.5116708 -6.5045791 -6.5045717 -6.5045559 -6.5044820 -5.7619164 -5.7619130 -3.3037232 -3.3037161 -3.2772296 -3.2772277 -3.2565100 -3.2565065 -1.5162101 -1.5157875 -1.5100648 -1.5099775 -1.5088790 -1.5080299 -1.5055084 -1.5048895 -1.5035055 -1.5031555 -1.5027013 -1.5022848 -1.5019717 -1.5017301 -1.5014450 -1.5011670 -1.4993840 -1.4986381 -1.4973200 -1.4965156 -0.2983751 -0.1959389 -0.0844535 -0.0523459 0.2048257 0.2445750 0.3276909 0.3791566 0.4418527 0.4927823 0.4988383 0.5022796 0.5094378 0.5147917 0.5287465 0.5398969 0.5507123 0.5591412 0.7257177 0.7498226 0.7681974 0.8167248 0.8779281 0.9133588 1.0008513 1.0185661 1.1099057 1.1604418 1.1783581 1.1994828 1.2562860 1.3184800 1.3359670 1.3734367 1.3948513 1.4145631 1.4356693 1.4696363 1.4962533 1.5145815 1.5485469 1.5627575 1.5989420 1.6125193 1.6527315 1.6683295 1.7102538 1.7286564 1.7574348 1.8034221 1.8252860 1.8408079 1.8715000 1.9331542 1.9833466 1.9902251 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1199.638 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.06667 970 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141138 -6.5141012 -6.5140589 -6.5140580 -6.5119919 -6.5119829 -6.5116740 -6.5116712 -6.5045792 -6.5045709 -6.5045543 -6.5044835 -5.7619147 -5.7619114 -3.3037523 -3.3037455 -3.2772267 -3.2772251 -3.2565075 -3.2565045 -1.5160634 -1.5156273 -1.5098579 -1.5098258 -1.5089747 -1.5081427 -1.5055616 -1.5049821 -1.5034530 -1.5030992 -1.5026929 -1.5022782 -1.5020472 -1.5018403 -1.5014850 -1.5012472 -1.4993861 -1.4985787 -1.4972931 -1.4965331 -0.2957376 -0.1934650 -0.0822176 -0.0502318 0.2072501 0.2471412 0.3298583 0.3796603 0.4420212 0.4891986 0.4992802 0.5005250 0.5098594 0.5153104 0.5298634 0.5381264 0.5504014 0.5600326 0.7233770 0.7447419 0.7583289 0.8151737 0.8591392 0.9160519 0.9744463 0.9942361 1.1114487 1.1704071 1.1946960 1.2080398 1.2696491 1.3020127 1.3292442 1.3538857 1.3995370 1.4207086 1.4417229 1.4587215 1.4913001 1.5250251 1.5606169 1.5661179 1.5970608 1.6265054 1.6464539 1.6851320 1.7117927 1.7236440 1.7801702 1.8080506 1.8106023 1.8318865 1.9059052 1.9384896 1.9589056 1.9922700 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2759.967 Mflops Seclr4(Backtransform (CPU)) : 0.010 1196.246 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.08889 971 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141157 -6.5141058 -6.5140653 -6.5140626 -6.5119910 -6.5119837 -6.5116728 -6.5116702 -6.5045773 -6.5045692 -6.5045531 -6.5044836 -5.7619125 -5.7619091 -3.3037918 -3.3037851 -3.2772228 -3.2772212 -3.2565040 -3.2565012 -1.5158320 -1.5154167 -1.5095656 -1.5095283 -1.5090999 -1.5082507 -1.5056484 -1.5050467 -1.5033685 -1.5030331 -1.5026955 -1.5022819 -1.5021137 -1.5019164 -1.5015741 -1.5013173 -1.4993641 -1.4985631 -1.4972727 -1.4965164 -0.2920491 -0.1900102 -0.0790990 -0.0472887 0.2106234 0.2507179 0.3328615 0.3802685 0.4422294 0.4851664 0.4976762 0.5004754 0.5085987 0.5167782 0.5308345 0.5349702 0.5500401 0.5613835 0.7140450 0.7364743 0.7560105 0.8076321 0.8441646 0.9183837 0.9442668 0.9660511 1.1111447 1.1727475 1.2101438 1.2238881 1.2674395 1.2876089 1.3236987 1.3448663 1.4000128 1.4272462 1.4369428 1.4664248 1.4923815 1.5281240 1.5639188 1.5764678 1.5842248 1.6491850 1.6551717 1.6839631 1.7208313 1.7365521 1.7829780 1.7971085 1.8234959 1.8431980 1.9287999 1.9314809 1.9448120 1.9894474 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.11111 972 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141206 -6.5141145 -6.5140747 -6.5140727 -6.5119907 -6.5119869 -6.5116735 -6.5116707 -6.5045795 -6.5045676 -6.5045518 -6.5044837 -5.7619096 -5.7619064 -3.3038414 -3.3038354 -3.2772183 -3.2772167 -3.2564998 -3.2564969 -1.5155704 -1.5151814 -1.5093225 -1.5092226 -1.5091698 -1.5084126 -1.5057885 -1.5052150 -1.5033022 -1.5029785 -1.5026959 -1.5023108 -1.5022227 -1.5020382 -1.5016405 -1.5014053 -1.4993684 -1.4985419 -1.4972949 -1.4965017 -0.2873141 -0.1855838 -0.0751102 -0.0435344 0.2149231 0.2552871 0.3366664 0.3808762 0.4424374 0.4808747 0.4942239 0.5014538 0.5064223 0.5182818 0.5287832 0.5325138 0.5497206 0.5631355 0.6969481 0.7339258 0.7542331 0.7915649 0.8388473 0.9099155 0.9213473 0.9379700 1.1081268 1.1728236 1.2055049 1.2336404 1.2606939 1.2875449 1.3178270 1.3429382 1.3966393 1.4227437 1.4563381 1.4627745 1.5075772 1.5287842 1.5567421 1.5746958 1.5878894 1.6618249 1.6786055 1.6893607 1.7170097 1.7646632 1.7726240 1.8033809 1.8302854 1.8691539 1.9085369 1.9191622 1.9782253 1.9827441 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5069.927 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.010 1190.502 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.13333 973 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141234 -6.5141192 -6.5140822 -6.5140797 -6.5119900 -6.5119869 -6.5116721 -6.5116696 -6.5045786 -6.5045654 -6.5045494 -6.5044843 -5.7619062 -5.7619031 -3.3038995 -3.3038942 -3.2772127 -3.2772111 -3.2564949 -3.2564919 -1.5152265 -1.5148428 -1.5094521 -1.5087946 -1.5087332 -1.5085770 -1.5058938 -1.5053385 -1.5032153 -1.5029317 -1.5026520 -1.5023522 -1.5023094 -1.5020547 -1.5017526 -1.5015136 -1.4993346 -1.4985270 -1.4972670 -1.4965058 -0.2815383 -0.1801991 -0.0702685 -0.0389935 0.2201193 0.2608253 0.3412229 0.3813415 0.4425614 0.4763420 0.4894058 0.5009129 0.5047166 0.5187699 0.5227027 0.5322992 0.5495011 0.5651526 0.6793983 0.7336843 0.7458793 0.7780212 0.8384033 0.8785065 0.9016797 0.9296039 1.1010129 1.1691655 1.1903242 1.2210887 1.2548605 1.3007985 1.3154792 1.3421289 1.3947153 1.4331493 1.4522366 1.4738354 1.5172334 1.5254563 1.5547358 1.5752232 1.6039416 1.6612752 1.6874210 1.7134593 1.7229063 1.7712228 1.7888136 1.8109085 1.8348447 1.8774695 1.8974369 1.9317923 1.9662112 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.15556 974 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141308 -6.5141284 -6.5140902 -6.5140893 -6.5119915 -6.5119881 -6.5116741 -6.5116690 -6.5045783 -6.5045644 -6.5045489 -6.5044870 -5.7619024 -5.7618995 -3.3039652 -3.3039623 -3.2772062 -3.2772057 -3.2564885 -3.2564874 -1.5148539 -1.5145113 -1.5096377 -1.5087962 -1.5083096 -1.5082391 -1.5060615 -1.5055047 -1.5032268 -1.5029127 -1.5026510 -1.5024949 -1.5023237 -1.5020636 -1.5019212 -1.5016371 -1.4993336 -1.4985289 -1.4972307 -1.4965039 -0.2747302 -0.1738746 -0.0645982 -0.0337014 0.2261708 0.2672974 0.3464583 0.3814671 0.4424060 0.4714548 0.4816127 0.4968875 0.5047341 0.5141245 0.5213497 0.5311351 0.5493913 0.5672222 0.6647404 0.7274146 0.7343722 0.7748354 0.8355876 0.8479817 0.8756682 0.9321622 1.0883534 1.1538701 1.1785174 1.2105944 1.2433623 1.2816097 1.3286449 1.3580635 1.3952733 1.4330824 1.4616251 1.4723046 1.5159914 1.5310341 1.5593906 1.5863333 1.6189657 1.6647301 1.6895443 1.7175584 1.7606622 1.7692398 1.7983676 1.8218473 1.8386409 1.8717802 1.9044338 1.9517943 1.9647532 1.9997460 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.17778 975 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141334 -6.5140982 -6.5140958 -6.5119911 -6.5119875 -6.5116731 -6.5116684 -6.5045775 -6.5045622 -6.5045467 -6.5044890 -5.7618982 -5.7618954 -3.3040381 -3.3040358 -3.2771995 -3.2771988 -3.2564825 -3.2564813 -1.5144230 -1.5141385 -1.5098044 -1.5089821 -1.5077663 -1.5076511 -1.5061825 -1.5056565 -1.5032915 -1.5028640 -1.5027364 -1.5025009 -1.5023024 -1.5021266 -1.5019791 -1.5016703 -1.4992952 -1.4985179 -1.4972069 -1.4965380 -0.2669000 -0.1666344 -0.0581308 -0.0277043 0.2330245 0.2746558 0.3522580 0.3809689 0.4414721 0.4650429 0.4697810 0.4919191 0.5035306 0.5107449 0.5215428 0.5284992 0.5493913 0.5690968 0.6539485 0.7070515 0.7349001 0.7764519 0.8140539 0.8259965 0.8626566 0.9351831 1.0700992 1.1304041 1.1714270 1.2017982 1.2313669 1.2644539 1.3174837 1.3886162 1.3985078 1.4192866 1.4666830 1.4739878 1.5262918 1.5390466 1.5653898 1.5871635 1.6395095 1.6801188 1.6956062 1.7194493 1.7649037 1.7925254 1.7985334 1.8284807 1.8446622 1.8791004 1.9112077 1.9555549 1.9752255 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= 0.12500 0.27273 0.20000 976 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141488 -6.5141404 -6.5141111 -6.5141063 -6.5119912 -6.5119872 -6.5116736 -6.5116682 -6.5045783 -6.5045598 -6.5045433 -6.5044914 -5.7618937 -5.7618910 -3.3041173 -3.3041143 -3.2771924 -3.2771915 -3.2564766 -3.2564747 -1.5140187 -1.5137918 -1.5100069 -1.5092069 -1.5072018 -1.5071179 -1.5063530 -1.5058259 -1.5034112 -1.5029643 -1.5028787 -1.5024916 -1.5022738 -1.5022025 -1.5018957 -1.5016658 -1.4993212 -1.4985100 -1.4971655 -1.4965367 -0.2580624 -0.1585112 -0.0509092 -0.0210649 0.2406056 0.2828292 0.3583921 0.3794451 0.4380151 0.4498480 0.4629854 0.4874526 0.5006826 0.5099837 0.5209577 0.5245812 0.5494354 0.5704752 0.6468089 0.6888192 0.7353442 0.7777838 0.7882957 0.8014498 0.8628599 0.9373405 1.0481978 1.1064446 1.1599614 1.1958756 1.2205741 1.2482729 1.3113032 1.3812871 1.3859960 1.4465514 1.4598948 1.4783138 1.5425201 1.5481033 1.5642168 1.5938105 1.6678206 1.6884693 1.7043818 1.7177361 1.7759667 1.7820849 1.8169628 1.8336092 1.8566617 1.8944106 1.9081042 1.9759942 1.9813872 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 713 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 2416.447 Mflops Seclr4(Backtransform (CPU)) : 0.010 1194.667 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.22222 977 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141594 -6.5141499 -6.5141249 -6.5141243 -6.5119931 -6.5119891 -6.5116734 -6.5116680 -6.5045797 -6.5045583 -6.5045408 -6.5044933 -5.7618892 -5.7618865 -3.3042007 -3.3041967 -3.2771847 -3.2771840 -3.2564698 -3.2564680 -1.5136176 -1.5134189 -1.5102119 -1.5095253 -1.5066950 -1.5065775 -1.5064220 -1.5060112 -1.5035616 -1.5031596 -1.5030924 -1.5025114 -1.5024380 -1.5021070 -1.5017612 -1.5016114 -1.4992835 -1.4984994 -1.4971349 -1.4965739 -0.2482349 -0.1495499 -0.0429907 -0.0138671 0.2488074 0.2917005 0.3640445 0.3765573 0.4246694 0.4376617 0.4593725 0.4834219 0.4975587 0.5091806 0.5173625 0.5217659 0.5494317 0.5710477 0.6426013 0.6743414 0.7347269 0.7592657 0.7764732 0.7864100 0.8665988 0.9374328 1.0254411 1.0839878 1.1418637 1.1939921 1.2096654 1.2346674 1.3102675 1.3543407 1.3750988 1.4533949 1.4736597 1.4832885 1.5519540 1.5539617 1.5609778 1.6288199 1.6651114 1.6952351 1.7130504 1.7335546 1.7595423 1.8077549 1.8199931 1.8352931 1.8691740 1.9039368 1.9212091 1.9912471 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.24444 978 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141679 -6.5141547 -6.5141369 -6.5141337 -6.5119931 -6.5119900 -6.5116723 -6.5116677 -6.5045792 -6.5045552 -6.5045377 -6.5044948 -5.7618843 -5.7618818 -3.3042847 -3.3042813 -3.2771770 -3.2771761 -3.2564627 -3.2564612 -1.5131929 -1.5130386 -1.5104230 -1.5097655 -1.5067664 -1.5062849 -1.5059102 -1.5058125 -1.5037279 -1.5033356 -1.5032699 -1.5026761 -1.5023912 -1.5020121 -1.5015896 -1.5014605 -1.4992453 -1.4984866 -1.4971001 -1.4965835 -0.2374410 -0.1398105 -0.0344525 -0.0062216 0.2574621 0.3010465 0.3635027 0.3759201 0.4057409 0.4288296 0.4576182 0.4794926 0.4944848 0.5069646 0.5116439 0.5199673 0.5492941 0.5705598 0.6405390 0.6639733 0.7280108 0.7419613 0.7560778 0.7908270 0.8708403 0.9338640 1.0045458 1.0640840 1.1202891 1.1921796 1.1979817 1.2262985 1.3091182 1.3298929 1.3617243 1.4500368 1.4748114 1.4886395 1.5520331 1.5632343 1.5835437 1.6417066 1.6770954 1.6948490 1.7145136 1.7388739 1.7750418 1.8053528 1.8169695 1.8666558 1.8780737 1.9002388 1.9529652 1.9986487 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.26667 979 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141793 -6.5141597 -6.5141476 -6.5141460 -6.5119939 -6.5119897 -6.5116694 -6.5116665 -6.5045772 -6.5045533 -6.5045346 -6.5044954 -5.7618794 -5.7618771 -3.3043692 -3.3043659 -3.2771691 -3.2771680 -3.2564554 -3.2564540 -1.5127897 -1.5127045 -1.5106065 -1.5100048 -1.5069433 -1.5064067 -1.5053086 -1.5052195 -1.5038808 -1.5035291 -1.5034744 -1.5028479 -1.5023423 -1.5019474 -1.5013755 -1.5012439 -1.4991909 -1.4984740 -1.4970922 -1.4965856 -0.2257114 -0.1293767 -0.0253987 0.0017242 0.2662568 0.3102603 0.3514441 0.3808360 0.3893352 0.4194064 0.4570563 0.4752002 0.4914476 0.5026722 0.5064545 0.5175209 0.5489727 0.5688804 0.6399694 0.6572916 0.7117446 0.7310097 0.7457907 0.7956667 0.8743748 0.9251787 0.9876851 1.0475542 1.0980868 1.1795926 1.1963359 1.2207983 1.2926661 1.3217350 1.3507186 1.4403046 1.4701682 1.4937640 1.5480231 1.5730608 1.6033799 1.6416252 1.6873592 1.7081130 1.7211691 1.7346005 1.7865840 1.7985034 1.8311837 1.8873793 1.8925867 1.9154076 1.9627322 1.9921336 1.9997409 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.28889 980 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141840 -6.5141643 -6.5141533 -6.5141515 -6.5119900 -6.5119872 -6.5116659 -6.5116643 -6.5045743 -6.5045495 -6.5045301 -6.5044943 -5.7618746 -5.7618724 -3.3044526 -3.3044481 -3.2771608 -3.2771601 -3.2564482 -3.2564467 -1.5124390 -1.5123179 -1.5107341 -1.5101794 -1.5070803 -1.5065590 -1.5046958 -1.5045679 -1.5040297 -1.5036883 -1.5036188 -1.5030024 -1.5022833 -1.5018821 -1.5011103 -1.5009319 -1.4991372 -1.4984579 -1.4970375 -1.4965543 -0.2130853 -0.1183660 -0.0159734 0.0097801 0.2744199 0.3162352 0.3371830 0.3742968 0.3859012 0.4118728 0.4569388 0.4699049 0.4882347 0.4976295 0.5015221 0.5142699 0.5484528 0.5660634 0.6404088 0.6534591 0.6966403 0.7189275 0.7437767 0.7998543 0.8763333 0.9119289 0.9752614 1.0348159 1.0768178 1.1680868 1.1923991 1.2161212 1.2702005 1.3186400 1.3470505 1.4233651 1.4721946 1.4969605 1.5408799 1.5796985 1.5941827 1.6696231 1.6863399 1.6971253 1.7264863 1.7663638 1.7786072 1.7975817 1.8584449 1.8898111 1.9094877 1.9469050 1.9602285 1.9787862 1.9903313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.362 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.31111 981 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141902 -6.5141746 -6.5141631 -6.5141626 -6.5119878 -6.5119859 -6.5116642 -6.5116614 -6.5045717 -6.5045457 -6.5045260 -6.5044934 -5.7618699 -5.7618680 -3.3045335 -3.3045289 -3.2771528 -3.2771523 -3.2564407 -3.2564399 -1.5121364 -1.5120066 -1.5108859 -1.5103854 -1.5072405 -1.5067486 -1.5042911 -1.5041204 -1.5040089 -1.5038373 -1.5036799 -1.5031514 -1.5021933 -1.5018757 -1.5008421 -1.5006559 -1.4990353 -1.4984324 -1.4970031 -1.4965494 -0.1996155 -0.1069479 -0.0063792 0.0177055 0.2791208 0.3093836 0.3355532 0.3598397 0.3878667 0.4089297 0.4565501 0.4632428 0.4841127 0.4934497 0.4966882 0.5105302 0.5477352 0.5623287 0.6414757 0.6514966 0.6856339 0.7098701 0.7432545 0.8021032 0.8763498 0.8969571 0.9659257 1.0255166 1.0577865 1.1609330 1.1821897 1.2080753 1.2551618 1.3116311 1.3498639 1.4079382 1.4764843 1.4951075 1.5312964 1.5727480 1.5988569 1.6679894 1.6768555 1.7036948 1.7478169 1.7597008 1.7884080 1.8223762 1.8652735 1.8973932 1.9385447 1.9464650 1.9571013 1.9680953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4984.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.33333 982 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141947 -6.5141850 -6.5141723 -6.5141673 -6.5119868 -6.5119857 -6.5116631 -6.5116616 -6.5045729 -6.5045433 -6.5045241 -6.5044927 -5.7618655 -5.7618638 -3.3046089 -3.3046061 -3.2771457 -3.2771452 -3.2564343 -3.2564338 -1.5119036 -1.5117505 -1.5109592 -1.5105690 -1.5073817 -1.5069394 -1.5043886 -1.5041127 -1.5040636 -1.5036367 -1.5033295 -1.5030889 -1.5021432 -1.5018694 -1.5005870 -1.5003873 -1.4989807 -1.4984505 -1.4969647 -1.4965557 -0.1853708 -0.0953701 0.0030986 0.0252250 0.2725523 0.3044281 0.3328152 0.3539178 0.3865930 0.4101758 0.4527372 0.4580169 0.4787024 0.4906593 0.4926038 0.5069304 0.5468122 0.5579891 0.6428929 0.6505565 0.6790165 0.7042381 0.7429570 0.8007113 0.8753238 0.8827812 0.9584159 1.0179857 1.0432669 1.1572809 1.1684727 1.1913119 1.2528152 1.3010507 1.3540302 1.3999052 1.4759852 1.4894784 1.5206763 1.5686180 1.6093418 1.6505940 1.6702221 1.6955774 1.7570319 1.7813216 1.7925655 1.8424758 1.8754480 1.9045607 1.9371889 1.9440480 1.9606874 1.9858517 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1145.769 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.35556 983 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142009 -6.5141919 -6.5141783 -6.5141768 -6.5119865 -6.5119839 -6.5116623 -6.5116603 -6.5045730 -6.5045400 -6.5045221 -6.5044932 -5.7618613 -5.7618599 -3.3046789 -3.3046770 -3.2771392 -3.2771382 -3.2564285 -3.2564283 -1.5117638 -1.5115453 -1.5109763 -1.5106651 -1.5075053 -1.5070883 -1.5045335 -1.5042671 -1.5041815 -1.5037428 -1.5027981 -1.5027021 -1.5021333 -1.5018529 -1.5003276 -1.5001199 -1.4989255 -1.4984644 -1.4969128 -1.4965607 -0.1704443 -0.0840071 0.0120534 0.0320699 0.2575439 0.3014971 0.3248740 0.3579159 0.3855684 0.4115504 0.4448224 0.4556583 0.4736637 0.4883878 0.4896063 0.5041284 0.5456721 0.5533645 0.6444546 0.6501586 0.6759999 0.7014618 0.7427772 0.7947117 0.8693333 0.8757614 0.9519958 1.0095611 1.0365769 1.1457512 1.1622115 1.1721693 1.2579116 1.2866102 1.3575950 1.4008825 1.4618564 1.4873183 1.5122907 1.5720248 1.6187509 1.6307414 1.6661297 1.6828101 1.7557724 1.7800466 1.8251287 1.8436986 1.8908248 1.9096016 1.9255011 1.9438037 1.9760180 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) : 0.1 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 15 703 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)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.37778 984 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142074 -6.5141983 -6.5141890 -6.5141878 -6.5119866 -6.5119846 -6.5116632 -6.5116585 -6.5045716 -6.5045384 -6.5045210 -6.5044929 -5.7618576 -5.7618564 -3.3047419 -3.3047407 -3.2771333 -3.2771331 -3.2564234 -3.2564226 -1.5117428 -1.5114362 -1.5110146 -1.5106938 -1.5076252 -1.5072225 -1.5046711 -1.5043902 -1.5043185 -1.5039220 -1.5023934 -1.5023477 -1.5020679 -1.5018211 -1.5000837 -1.4998706 -1.4988921 -1.4984577 -1.4968837 -1.4965690 -0.1549617 -0.0734326 0.0199519 0.0380718 0.2425886 0.2884047 0.3265000 0.3593347 0.3885922 0.4092528 0.4394537 0.4519409 0.4710007 0.4855798 0.4878280 0.5024036 0.5442918 0.5487438 0.6459397 0.6502659 0.6751659 0.7008180 0.7428753 0.7853502 0.8567509 0.8774511 0.9464938 1.0013219 1.0370305 1.1271566 1.1455251 1.1729224 1.2604872 1.2745600 1.3612082 1.4068234 1.4442047 1.4792066 1.5110386 1.5797487 1.6076062 1.6294784 1.6560011 1.6800226 1.7456924 1.7878225 1.8154520 1.8699768 1.8867476 1.9089493 1.9256053 1.9536444 1.9961768 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.40000 985 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142141 -6.5142040 -6.5141978 -6.5141940 -6.5119880 -6.5119866 -6.5116622 -6.5116583 -6.5045709 -6.5045383 -6.5045213 -6.5044927 -5.7618543 -5.7618535 -3.3047957 -3.3047952 -3.2771282 -3.2771280 -3.2564186 -3.2564180 -1.5118221 -1.5114597 -1.5109596 -1.5105984 -1.5077072 -1.5073458 -1.5047959 -1.5045433 -1.5044070 -1.5040854 -1.5021996 -1.5020438 -1.5018548 -1.5017638 -1.4998602 -1.4997037 -1.4988368 -1.4984658 -1.4968316 -1.4965966 -0.1390958 -0.0645076 0.0262834 0.0432020 0.2303512 0.2722710 0.3302197 0.3573023 0.3933646 0.4048502 0.4378853 0.4478295 0.4705153 0.4826187 0.4865661 0.5015489 0.5425537 0.5445141 0.6472119 0.6509173 0.6751816 0.7014951 0.7434136 0.7752934 0.8444364 0.8788616 0.9430198 0.9965007 1.0405793 1.1077103 1.1263307 1.1819693 1.2441299 1.2815376 1.3642340 1.4073013 1.4353469 1.4679135 1.5123776 1.5863753 1.5916703 1.6279714 1.6513954 1.6840453 1.7329055 1.7985980 1.8007110 1.8616568 1.8939345 1.9037745 1.9337810 1.9767196 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4942.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2882.903 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.42222 986 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142177 -6.5142095 -6.5142069 -6.5141979 -6.5119869 -6.5119861 -6.5116604 -6.5116570 -6.5045701 -6.5045379 -6.5045197 -6.5044897 -5.7618517 -5.7618510 -3.3048411 -3.3048404 -3.2771240 -3.2771236 -3.2564146 -3.2564144 -1.5118711 -1.5115553 -1.5108411 -1.5105176 -1.5077465 -1.5074351 -1.5048567 -1.5046675 -1.5044766 -1.5042258 -1.5021703 -1.5019296 -1.5015755 -1.5015240 -1.4996409 -1.4995314 -1.4987813 -1.4984852 -1.4967933 -1.4965742 -0.1230892 -0.0584297 0.0310331 0.0473484 0.2215085 0.2574547 0.3310562 0.3546522 0.3912166 0.4078898 0.4370983 0.4460019 0.4708008 0.4796926 0.4857843 0.5010540 0.5398268 0.5416427 0.6482209 0.6519425 0.6752622 0.7024869 0.7443938 0.7669624 0.8331130 0.8772129 0.9437775 0.9961632 1.0429323 1.0885244 1.1125293 1.1926348 1.2243887 1.2931828 1.3637306 1.3957115 1.4422122 1.4599762 1.5105865 1.5707431 1.5981120 1.6229763 1.6527970 1.6912682 1.7207868 1.7862533 1.8093526 1.8467314 1.8817112 1.9096352 1.9448844 1.9953327 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2551.645 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.44444 987 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142214 -6.5142146 -6.5142110 -6.5142016 -6.5119861 -6.5119824 -6.5116585 -6.5116572 -6.5045693 -6.5045348 -6.5045197 -6.5044860 -5.7618498 -5.7618491 -3.3048758 -3.3048750 -3.2771204 -3.2771202 -3.2564112 -3.2564109 -1.5119118 -1.5116475 -1.5107519 -1.5104560 -1.5077812 -1.5075662 -1.5049260 -1.5047222 -1.5045555 -1.5042549 -1.5021024 -1.5018130 -1.5013464 -1.5012913 -1.4995135 -1.4994199 -1.4987052 -1.4984454 -1.4967610 -1.4965905 -0.1072877 -0.0565036 0.0349771 0.0500474 0.2158360 0.2455391 0.3291628 0.3508794 0.3891704 0.4122603 0.4370178 0.4468179 0.4705989 0.4771646 0.4856443 0.5004038 0.5370317 0.5397047 0.6490119 0.6530385 0.6751654 0.7028728 0.7458086 0.7614957 0.8237983 0.8721249 0.9494028 0.9998317 1.0398541 1.0703857 1.1079586 1.1977327 1.2112776 1.3056545 1.3568412 1.3839836 1.4492611 1.4635343 1.5036488 1.5536733 1.6033334 1.6257954 1.6515435 1.6975477 1.7141085 1.7729389 1.8179037 1.8333534 1.8726742 1.9079854 1.9568139 1.9968797 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.46667 988 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142211 -6.5142080 -6.5142052 -6.5119872 -6.5119828 -6.5116589 -6.5116562 -6.5045692 -6.5045334 -6.5045210 -6.5044859 -5.7618483 -5.7618479 -3.3048991 -3.3048983 -3.2771184 -3.2771180 -3.2564092 -3.2564090 -1.5119374 -1.5117302 -1.5106939 -1.5104090 -1.5077843 -1.5076348 -1.5049854 -1.5047530 -1.5046113 -1.5043013 -1.5020940 -1.5017919 -1.5011798 -1.5011281 -1.4993923 -1.4993548 -1.4986526 -1.4984700 -1.4967306 -1.4966352 -0.0921899 -0.0595119 0.0388852 0.0508136 0.2126089 0.2373969 0.3269775 0.3457345 0.3908379 0.4127391 0.4394345 0.4485423 0.4690738 0.4756902 0.4861557 0.4993441 0.5353815 0.5379785 0.6495779 0.6539386 0.6749682 0.7024316 0.7480181 0.7580385 0.8174760 0.8660487 0.9576150 1.0063290 1.0317275 1.0543470 1.1117974 1.1843019 1.2177496 1.3174331 1.3471835 1.3737055 1.4544159 1.4771606 1.4930605 1.5364646 1.6082879 1.6334327 1.6467894 1.6939014 1.7213362 1.7604532 1.8206474 1.8250473 1.8695787 1.9030184 1.9675447 1.9916821 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.27273 0.48889 989 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142249 -6.5142225 -6.5142096 -6.5142065 -6.5119878 -6.5119837 -6.5116609 -6.5116570 -6.5045687 -6.5045352 -6.5045214 -6.5044869 -5.7618475 -5.7618474 -3.3049108 -3.3049102 -3.2771173 -3.2771173 -3.2564087 -3.2564084 -1.5119688 -1.5117938 -1.5106676 -1.5104139 -1.5078035 -1.5076753 -1.5050078 -1.5047761 -1.5046261 -1.5043201 -1.5020926 -1.5017890 -1.5011232 -1.5010664 -1.4993650 -1.4993162 -1.4986273 -1.4984960 -1.4967141 -1.4966714 -0.0785287 -0.0671654 0.0422081 0.0500124 0.2111419 0.2333567 0.3259004 0.3419097 0.3933187 0.4112830 0.4419365 0.4501002 0.4671899 0.4751829 0.4868357 0.4983323 0.5349319 0.5367097 0.6498779 0.6544448 0.6748161 0.7018282 0.7511847 0.7548276 0.8144967 0.8620024 0.9642124 1.0129780 1.0246199 1.0428247 1.1175506 1.1732689 1.2236896 1.3250584 1.3419897 1.3653050 1.4616065 1.4821083 1.4915818 1.5213238 1.6131297 1.6388340 1.6422561 1.6888123 1.7336032 1.7482778 1.8167870 1.8244728 1.8709827 1.8982435 1.9767921 1.9847910 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1173.746 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.00000 990 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141063 -6.5140892 -6.5140490 -6.5140446 -6.5119922 -6.5119850 -6.5116757 -6.5116738 -6.5045766 -6.5045707 -6.5045537 -6.5044873 -5.7619174 -5.7619146 -3.3036982 -3.3036930 -3.2772316 -3.2772304 -3.2565119 -3.2565082 -1.5163041 -1.5159089 -1.5102298 -1.5101265 -1.5087313 -1.5080338 -1.5053576 -1.5048288 -1.5035269 -1.5032416 -1.5026315 -1.5023248 -1.5018169 -1.5016001 -1.5014528 -1.5011498 -1.4993349 -1.4987009 -1.4972939 -1.4965627 -0.2939844 -0.2111435 -0.0822581 -0.0536057 0.2051319 0.2462881 0.3248329 0.3918001 0.4350948 0.4962853 0.4984910 0.5036615 0.5059818 0.5143883 0.5305880 0.5406945 0.5499477 0.5568878 0.7236296 0.7527849 0.7919358 0.7999953 0.8885929 0.8950484 1.0288877 1.0430327 1.1017195 1.1415605 1.1582158 1.1887278 1.2755455 1.3092675 1.3759533 1.3883057 1.4031930 1.4222926 1.4503604 1.4585882 1.5062323 1.5379674 1.5386240 1.5442749 1.5911887 1.6307740 1.6521883 1.6828070 1.6974781 1.7263103 1.7379217 1.7894790 1.8325433 1.8335398 1.8719051 1.8798280 1.9489339 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 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= 0.12500 0.31818 0.02222 991 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141086 -6.5140918 -6.5140516 -6.5140465 -6.5119924 -6.5119840 -6.5116767 -6.5116748 -6.5045774 -6.5045706 -6.5045543 -6.5044883 -5.7619171 -5.7619142 -3.3037044 -3.3036990 -3.2772312 -3.2772299 -3.2565113 -3.2565079 -1.5162906 -1.5159026 -1.5101997 -1.5100943 -1.5087608 -1.5080707 -1.5054113 -1.5048905 -1.5035287 -1.5032446 -1.5026499 -1.5023243 -1.5018422 -1.5016091 -1.5014747 -1.5011757 -1.4993133 -1.4987121 -1.4972878 -1.4965629 -0.2934577 -0.2106416 -0.0818121 -0.0531821 0.2056155 0.2467920 0.3252786 0.3919211 0.4351004 0.4953131 0.4982775 0.5032453 0.5068710 0.5142228 0.5309031 0.5405395 0.5499298 0.5570061 0.7236358 0.7525188 0.7876879 0.8001730 0.8807983 0.8982190 1.0219392 1.0365203 1.1028818 1.1457378 1.1605761 1.1945974 1.2761076 1.3134411 1.3636264 1.3886552 1.4027258 1.4224245 1.4386696 1.4729384 1.5040584 1.5273095 1.5464756 1.5548746 1.5969830 1.6250312 1.6474172 1.6842818 1.6956036 1.7352155 1.7431743 1.7827801 1.8289544 1.8441735 1.8487220 1.9038390 1.9545734 1.9903180 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5005.752 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1192.860 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.04444 992 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5140989 -6.5140519 -6.5140486 -6.5119901 -6.5119815 -6.5116752 -6.5116738 -6.5045747 -6.5045697 -6.5045521 -6.5044888 -5.7619161 -5.7619132 -3.3037225 -3.3037164 -3.2772293 -3.2772282 -3.2565099 -3.2565062 -1.5161794 -1.5158535 -1.5100414 -1.5099864 -1.5087891 -1.5080973 -1.5054490 -1.5049280 -1.5034820 -1.5032156 -1.5026377 -1.5023156 -1.5019024 -1.5016387 -1.5014832 -1.5012069 -1.4992991 -1.4986565 -1.4972630 -1.4965498 -0.2918781 -0.2091368 -0.0804749 -0.0519130 0.2070637 0.2483011 0.3266127 0.3922661 0.4351198 0.4925685 0.4983753 0.5020959 0.5083535 0.5139975 0.5317322 0.5399366 0.5498499 0.5574259 0.7235733 0.7509530 0.7769762 0.8004166 0.8651189 0.9014595 1.0032557 1.0192483 1.1050505 1.1520013 1.1725286 1.2099298 1.2775189 1.3215065 1.3372777 1.3832886 1.4021531 1.4227179 1.4385951 1.4677607 1.5083397 1.5301034 1.5538628 1.5717381 1.5956841 1.6172971 1.6530865 1.6788221 1.7004157 1.7400941 1.7552629 1.7834256 1.8117703 1.8338195 1.8698724 1.9269351 1.9583722 1.9729396 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.06667 993 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141120 -6.5141011 -6.5140588 -6.5140557 -6.5119906 -6.5119849 -6.5116739 -6.5116706 -6.5045771 -6.5045686 -6.5045512 -6.5044899 -5.7619145 -5.7619116 -3.3037519 -3.3037455 -3.2772267 -3.2772251 -3.2565078 -3.2565041 -1.5160179 -1.5156654 -1.5098388 -1.5098147 -1.5088920 -1.5082308 -1.5054846 -1.5049965 -1.5034383 -1.5031426 -1.5026415 -1.5023114 -1.5019709 -1.5017988 -1.5015394 -1.5012869 -1.4992992 -1.4986506 -1.4972321 -1.4966048 -0.2892476 -0.2066324 -0.0782523 -0.0498057 0.2094669 0.2508059 0.3288234 0.3927781 0.4351535 0.4890110 0.4979634 0.5011219 0.5086321 0.5145579 0.5327915 0.5384870 0.5496719 0.5583019 0.7229342 0.7443717 0.7664054 0.7998786 0.8457592 0.9043232 0.9770560 0.9949356 1.1066073 1.1547332 1.1965054 1.2282489 1.2793613 1.3038434 1.3280269 1.3705932 1.4058467 1.4249899 1.4500406 1.4543762 1.5045679 1.5414835 1.5669061 1.5771293 1.5846748 1.6268799 1.6611661 1.6885037 1.7027530 1.7315343 1.7626321 1.7851732 1.8078869 1.8374894 1.8985582 1.9342230 1.9411545 1.9733309 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.08889 994 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141127 -6.5141054 -6.5140659 -6.5140612 -6.5119899 -6.5119877 -6.5116731 -6.5116705 -6.5045795 -6.5045663 -6.5045499 -6.5044896 -5.7619122 -5.7619094 -3.3037913 -3.3037851 -3.2772228 -3.2772215 -3.2565039 -3.2565010 -1.5157972 -1.5154486 -1.5095499 -1.5095080 -1.5090687 -1.5083458 -1.5055913 -1.5050860 -1.5033754 -1.5030858 -1.5026414 -1.5023240 -1.5020424 -1.5018604 -1.5015820 -1.5013651 -1.4993156 -1.4986091 -1.4972560 -1.4965797 -0.2855688 -0.2031343 -0.0751525 -0.0468720 0.2128105 0.2542911 0.3318929 0.3933648 0.4352110 0.4850938 0.4956834 0.5015422 0.5073373 0.5160495 0.5336493 0.5356961 0.5494187 0.5597421 0.7181746 0.7327844 0.7615246 0.7958096 0.8286194 0.9071546 0.9468817 0.9665202 1.1068193 1.1561596 1.2230740 1.2398829 1.2752384 1.2839600 1.3209544 1.3629216 1.4058342 1.4325144 1.4437027 1.4692389 1.4982301 1.5434393 1.5620432 1.5767911 1.5962299 1.6467134 1.6669417 1.7008010 1.7015320 1.7363031 1.7619664 1.7731490 1.8268243 1.8546472 1.9076445 1.9271186 1.9435358 1.9726122 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (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)) : 0.200 2416.447 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.11111 995 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141207 -6.5141142 -6.5140751 -6.5140733 -6.5119910 -6.5119881 -6.5116747 -6.5116716 -6.5045808 -6.5045670 -6.5045488 -6.5044918 -5.7619094 -5.7619067 -3.3038413 -3.3038358 -3.2772187 -3.2772169 -3.2565003 -3.2564969 -1.5155474 -1.5152260 -1.5092741 -1.5092134 -1.5091712 -1.5085122 -1.5057176 -1.5052696 -1.5033045 -1.5030400 -1.5026592 -1.5023711 -1.5021698 -1.5019629 -1.5017049 -1.5014588 -1.4993223 -1.4986151 -1.4972473 -1.4966210 -0.2808466 -0.1986505 -0.0711890 -0.0431295 0.2170710 0.2587331 0.3357922 0.3938805 0.4352724 0.4809254 0.4921494 0.5019100 0.5056370 0.5176941 0.5307034 0.5342742 0.5491778 0.5617114 0.7025302 0.7286119 0.7559944 0.7861138 0.8209992 0.9079505 0.9165647 0.9366610 1.1049603 1.1568116 1.2168436 1.2538248 1.2601027 1.2898228 1.3143756 1.3614382 1.4045804 1.4283846 1.4564286 1.4668871 1.5092228 1.5338601 1.5692930 1.5747527 1.6030138 1.6561058 1.6882084 1.6993952 1.7034016 1.7486546 1.7682683 1.7789087 1.8333992 1.8703622 1.8967439 1.9270644 1.9645000 1.9766205 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1209.840 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.13333 996 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141270 -6.5141201 -6.5140824 -6.5140788 -6.5119884 -6.5119872 -6.5116740 -6.5116700 -6.5045779 -6.5045648 -6.5045451 -6.5044927 -5.7619060 -5.7619034 -3.3038986 -3.3038952 -3.2772130 -3.2772114 -3.2564944 -3.2564922 -1.5152406 -1.5148824 -1.5093791 -1.5087934 -1.5087574 -1.5086432 -1.5058274 -1.5053905 -1.5032190 -1.5029904 -1.5026328 -1.5023710 -1.5022984 -1.5019820 -1.5018202 -1.5015504 -1.4993145 -1.4985919 -1.4971924 -1.4965770 -0.2750870 -0.1931926 -0.0663795 -0.0386034 0.2222178 0.2640984 0.3404845 0.3941342 0.4352977 0.4764953 0.4874639 0.4995477 0.5056676 0.5190030 0.5242471 0.5336787 0.5490276 0.5640518 0.6844708 0.7267233 0.7430620 0.7804255 0.8201031 0.8813310 0.9012581 0.9187719 1.0997494 1.1559060 1.1924594 1.2373926 1.2560243 1.3050778 1.3200431 1.3648148 1.4031843 1.4274050 1.4509835 1.4722558 1.5226682 1.5328457 1.5737337 1.5822650 1.6033911 1.6527932 1.7024603 1.7071715 1.7235094 1.7503527 1.7840715 1.7941358 1.8382302 1.8606204 1.8984939 1.9474112 1.9622029 1.9998162 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5134.649 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.15556 997 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141308 -6.5141278 -6.5140916 -6.5140887 -6.5119881 -6.5119879 -6.5116731 -6.5116703 -6.5045776 -6.5045628 -6.5045434 -6.5044932 -5.7619022 -5.7618998 -3.3039650 -3.3039627 -3.2772067 -3.2772052 -3.2564889 -3.2564866 -1.5148385 -1.5145516 -1.5095585 -1.5088720 -1.5082944 -1.5082430 -1.5060114 -1.5055405 -1.5032071 -1.5029393 -1.5025977 -1.5024749 -1.5023582 -1.5020357 -1.5019244 -1.5016169 -1.4992947 -1.4985775 -1.4971653 -1.4965785 -0.2682986 -0.1867772 -0.0607496 -0.0333288 0.2282074 0.2703389 0.3459157 0.3938420 0.4351276 0.4715357 0.4808017 0.4947719 0.5062618 0.5166762 0.5206562 0.5317387 0.5490125 0.5665128 0.6689902 0.7162210 0.7338167 0.7809053 0.8199015 0.8499411 0.8737157 0.9207548 1.0895178 1.1487831 1.1720813 1.2204551 1.2388445 1.2949874 1.3573965 1.3620328 1.4005458 1.4165983 1.4632319 1.4756565 1.5215065 1.5425696 1.5755523 1.5863247 1.6119459 1.6607062 1.7083111 1.7111307 1.7498843 1.7606029 1.7919421 1.8044217 1.8395387 1.8632306 1.9062906 1.9515596 1.9811005 1.9992735 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5113.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.010 1197.237 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.17778 998 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141378 -6.5141340 -6.5141007 -6.5140975 -6.5119901 -6.5119874 -6.5116748 -6.5116689 -6.5045778 -6.5045623 -6.5045417 -6.5044958 -5.7618980 -5.7618957 -3.3040383 -3.3040360 -3.2771998 -3.2771987 -3.2564830 -3.2564809 -1.5144147 -1.5141819 -1.5097510 -1.5090652 -1.5077707 -1.5076790 -1.5061225 -1.5057141 -1.5032893 -1.5029140 -1.5027256 -1.5025089 -1.5023089 -1.5021478 -1.5019239 -1.5016646 -1.4992948 -1.4985806 -1.4971532 -1.4965742 -0.2604927 -0.1794255 -0.0543327 -0.0273525 0.2349828 0.2773853 0.3520169 0.3926128 0.4343229 0.4645083 0.4717881 0.4890492 0.5049739 0.5127497 0.5209515 0.5282302 0.5491043 0.5688246 0.6573426 0.6979254 0.7329594 0.7837921 0.8122118 0.8217652 0.8526480 0.9240341 1.0735098 1.1289187 1.1650539 1.2053993 1.2190558 1.2821371 1.3526316 1.3785600 1.3993446 1.4141294 1.4732315 1.4868384 1.5201382 1.5506144 1.5699425 1.5848370 1.6384765 1.6770049 1.7142017 1.7145153 1.7533554 1.7845767 1.7965955 1.8061661 1.8429770 1.8819679 1.9225489 1.9498465 1.9801474 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2522.284 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.20000 999 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141466 -6.5141422 -6.5141135 -6.5141111 -6.5119907 -6.5119885 -6.5116739 -6.5116684 -6.5045783 -6.5045604 -6.5045389 -6.5044971 -5.7618936 -5.7618913 -3.3041176 -3.3041145 -3.2771924 -3.2771914 -3.2564766 -3.2564745 -1.5140072 -1.5138090 -1.5099581 -1.5093192 -1.5072064 -1.5071268 -1.5062759 -1.5058863 -1.5034097 -1.5030226 -1.5029062 -1.5024821 -1.5023383 -1.5021889 -1.5018505 -1.5016689 -1.4992595 -1.4985644 -1.4971257 -1.4966037 -0.2516837 -0.1711666 -0.0471739 -0.0207373 0.2424619 0.2851327 0.3586869 0.3898159 0.4315709 0.4513119 0.4648879 0.4837046 0.5015730 0.5118238 0.5202105 0.5237718 0.5492103 0.5707115 0.6494574 0.6813814 0.7332084 0.7843341 0.7916132 0.7992202 0.8468568 0.9266335 1.0531186 1.1053663 1.1614713 1.1870183 1.2072822 1.2653047 1.3465284 1.3564224 1.4015026 1.4391200 1.4697262 1.4938232 1.5344675 1.5458165 1.5786033 1.5925762 1.6535079 1.6959213 1.7152823 1.7215539 1.7695319 1.7787681 1.7977214 1.8194404 1.8616563 1.9016247 1.9234455 1.9654657 1.9875868 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2673.660 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.22222 1000 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141587 -6.5141502 -6.5141251 -6.5141246 -6.5119925 -6.5119879 -6.5116732 -6.5116673 -6.5045784 -6.5045573 -6.5045360 -6.5044979 -5.7618889 -5.7618867 -3.3042004 -3.3041969 -3.2771847 -3.2771839 -3.2564697 -3.2564675 -1.5136090 -1.5134411 -1.5101535 -1.5096001 -1.5066740 -1.5065785 -1.5063866 -1.5060376 -1.5035643 -1.5031972 -1.5031049 -1.5025695 -1.5023590 -1.5020770 -1.5017210 -1.5015932 -1.4992227 -1.4985501 -1.4970812 -1.4966066 -0.2418905 -0.1620388 -0.0393332 -0.0135676 0.2505248 0.2934056 0.3657789 0.3843304 0.4227374 0.4377950 0.4604735 0.4790039 0.4980042 0.5110046 0.5156758 0.5213724 0.5492235 0.5719127 0.6446577 0.6686163 0.7325319 0.7635150 0.7732734 0.7949861 0.8491041 0.9274507 1.0310652 1.0827978 1.1494646 1.1748414 1.2005974 1.2475670 1.3227946 1.3530204 1.3927765 1.4451682 1.4719649 1.4984968 1.5433404 1.5523115 1.5903785 1.6217734 1.6422539 1.7102711 1.7215785 1.7397330 1.7535974 1.7963980 1.8146925 1.8242178 1.8809910 1.9112298 1.9265165 1.9913088 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 93 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)) : 0.190 2543.629 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.958 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.24444 1001 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141673 -6.5141549 -6.5141371 -6.5141346 -6.5119940 -6.5119900 -6.5116725 -6.5116670 -6.5045788 -6.5045569 -6.5045351 -6.5044994 -5.7618842 -5.7618820 -3.3042847 -3.3042816 -3.2771767 -3.2771764 -3.2564628 -3.2564617 -1.5131878 -1.5130561 -1.5103615 -1.5098328 -1.5067064 -1.5063222 -1.5059110 -1.5058173 -1.5037369 -1.5033921 -1.5032913 -1.5027353 -1.5023478 -1.5020253 -1.5015494 -1.5014455 -1.4991906 -1.4985682 -1.4970917 -1.4966143 -0.2311380 -0.1520948 -0.0308923 -0.0059549 0.2589749 0.3018642 0.3730153 0.3744267 0.4067331 0.4291345 0.4579106 0.4747415 0.4946232 0.5087751 0.5095970 0.5196374 0.5490609 0.5722227 0.6421476 0.6598151 0.7262425 0.7480396 0.7508242 0.7998032 0.8534767 0.9251260 1.0100006 1.0626158 1.1283060 1.1713085 1.1933003 1.2333195 1.2960393 1.3521565 1.3818312 1.4328586 1.4743696 1.5018898 1.5450489 1.5791551 1.5989066 1.6257908 1.6662695 1.7034218 1.7287440 1.7331848 1.7777938 1.8025246 1.8177895 1.8596022 1.8894058 1.8986631 1.9601560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 2532.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.26667 1002 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141799 -6.5141611 -6.5141479 -6.5141460 -6.5119944 -6.5119901 -6.5116710 -6.5116665 -6.5045771 -6.5045534 -6.5045324 -6.5044993 -5.7618792 -5.7618773 -3.3043689 -3.3043667 -3.2771690 -3.2771681 -3.2564548 -3.2564547 -1.5127841 -1.5127176 -1.5105662 -1.5100732 -1.5068963 -1.5064586 -1.5053088 -1.5052178 -1.5038954 -1.5035888 -1.5034683 -1.5029120 -1.5022829 -1.5019513 -1.5013485 -1.5012476 -1.4991398 -1.4985453 -1.4970519 -1.4966229 -0.2194581 -0.1414061 -0.0219624 0.0019512 0.2674356 0.3096714 0.3596213 0.3792007 0.3910962 0.4218535 0.4568673 0.4705973 0.4913496 0.5032863 0.5054620 0.5170890 0.5486989 0.5715338 0.6412380 0.6543992 0.7115005 0.7316963 0.7444432 0.8045686 0.8582953 0.9183733 0.9919971 1.0457226 1.1062754 1.1665297 1.1844155 1.2247990 1.2714454 1.3429101 1.3765896 1.4170361 1.4767173 1.5035868 1.5430354 1.5881950 1.6042473 1.6414978 1.6931151 1.7073480 1.7169115 1.7421885 1.7865458 1.8126162 1.8346475 1.8755086 1.8980931 1.9138437 1.9737227 1.9997305 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5091.440 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.28889 1003 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141835 -6.5141669 -6.5141561 -6.5141522 -6.5119931 -6.5119890 -6.5116680 -6.5116653 -6.5045745 -6.5045507 -6.5045294 -6.5044983 -5.7618744 -5.7618726 -3.3044525 -3.3044490 -3.2771611 -3.2771604 -3.2564477 -3.2564474 -1.5124343 -1.5123503 -1.5107334 -1.5102766 -1.5070441 -1.5066145 -1.5046893 -1.5045744 -1.5040504 -1.5037615 -1.5036060 -1.5030927 -1.5022295 -1.5018857 -1.5011017 -1.5009814 -1.4990877 -1.4985304 -1.4970105 -1.4966203 -0.2068926 -0.1300730 -0.0126958 0.0099565 0.2749854 0.3140395 0.3446022 0.3716169 0.3892059 0.4159472 0.4565758 0.4660472 0.4879679 0.4981853 0.5003331 0.5136114 0.5481367 0.5698425 0.6414146 0.6514573 0.6967786 0.7168331 0.7448704 0.8080727 0.8629188 0.9071804 0.9780213 1.0324961 1.0854904 1.1580961 1.1749111 1.2194301 1.2516826 1.3265177 1.3727100 1.4073046 1.4810302 1.5003387 1.5367715 1.5792971 1.6114549 1.6678910 1.6921272 1.6973630 1.7458168 1.7652762 1.7828027 1.8091964 1.8637069 1.8763756 1.9102550 1.9485930 1.9713615 1.9876270 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5889.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2617.728 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.31111 1004 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141900 -6.5141768 -6.5141646 -6.5141627 -6.5119900 -6.5119879 -6.5116678 -6.5116618 -6.5045725 -6.5045486 -6.5045252 -6.5044966 -5.7618698 -5.7618681 -3.3045333 -3.3045293 -3.2771530 -3.2771529 -3.2564404 -3.2564402 -1.5121217 -1.5120258 -1.5108775 -1.5104507 -1.5072012 -1.5068002 -1.5043223 -1.5041256 -1.5040325 -1.5038954 -1.5036829 -1.5032129 -1.5021865 -1.5018523 -1.5008527 -1.5007033 -1.4990311 -1.4985032 -1.4969817 -1.4965857 -0.1934974 -0.1182375 -0.0033094 0.0178126 0.2786594 0.3097042 0.3372061 0.3582269 0.3940172 0.4122624 0.4563898 0.4604799 0.4838672 0.4939817 0.4949268 0.5095658 0.5473864 0.5672505 0.6422613 0.6500612 0.6855271 0.7062577 0.7462888 0.8089064 0.8670293 0.8936455 0.9677727 1.0227042 1.0662915 1.1500803 1.1621305 1.2107679 1.2418241 1.3077218 1.3635132 1.4093859 1.4862136 1.4888337 1.5275768 1.5758949 1.6194115 1.6579365 1.6857268 1.7201921 1.7633333 1.7743488 1.7978008 1.8208406 1.8620190 1.8913401 1.9359911 1.9539161 1.9716593 1.9755922 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 4963.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2573.548 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.33333 1005 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141943 -6.5141829 -6.5141707 -6.5141699 -6.5119876 -6.5119845 -6.5116631 -6.5116602 -6.5045701 -6.5045457 -6.5045201 -6.5044948 -5.7618653 -5.7618639 -3.3046086 -3.3046061 -3.2771458 -3.2771449 -3.2564341 -3.2564337 -1.5118587 -1.5117232 -1.5109824 -1.5106261 -1.5073316 -1.5069638 -1.5044124 -1.5040991 -1.5040402 -1.5036648 -1.5033233 -1.5031311 -1.5020961 -1.5018141 -1.5005778 -1.5003842 -1.4989410 -1.4984846 -1.4969341 -1.4965808 -0.1793460 -0.1061062 0.0058898 0.0252277 0.2721039 0.3038152 0.3301192 0.3546542 0.3963080 0.4115940 0.4535516 0.4559771 0.4784399 0.4904669 0.4909835 0.5056619 0.5464618 0.5639451 0.6434947 0.6495006 0.6782128 0.6994926 0.7481001 0.8057271 0.8687241 0.8824587 0.9604953 1.0158414 1.0488969 1.1431888 1.1478680 1.1958105 1.2428382 1.2872737 1.3553942 1.4170743 1.4711486 1.4900785 1.5179099 1.5794766 1.6268479 1.6392749 1.6856208 1.7217369 1.7638223 1.7973321 1.8115268 1.8495739 1.8611778 1.9002146 1.9438954 1.9491977 1.9692800 1.9882719 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.010 1164.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.35556 1006 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142001 -6.5141924 -6.5141783 -6.5141771 -6.5119890 -6.5119851 -6.5116631 -6.5116606 -6.5045696 -6.5045471 -6.5045192 -6.5044971 -5.7618612 -5.7618600 -3.3046789 -3.3046770 -3.2771395 -3.2771393 -3.2564290 -3.2564282 -1.5117388 -1.5115030 -1.5110482 -1.5107322 -1.5074582 -1.5071146 -1.5045553 -1.5042909 -1.5041572 -1.5037979 -1.5028120 -1.5027421 -1.5020995 -1.5018578 -1.5003170 -1.5001397 -1.4989109 -1.4985275 -1.4968680 -1.4965892 -0.1645391 -0.0939889 0.0144557 0.0319033 0.2577244 0.2948446 0.3267369 0.3573276 0.3967915 0.4121802 0.4466253 0.4544478 0.4731425 0.4871568 0.4887966 0.5026462 0.5453480 0.5601549 0.6448538 0.6494209 0.6741657 0.6958107 0.7500898 0.7983606 0.8608257 0.8825458 0.9554566 1.0109504 1.0346509 1.1245835 1.1470798 1.1785039 1.2489210 1.2655819 1.3519531 1.4228678 1.4546325 1.4875319 1.5125909 1.5872429 1.6190346 1.6354134 1.6880662 1.7108056 1.7554930 1.8142364 1.8320750 1.8592404 1.8795526 1.9027623 1.9325628 1.9500074 1.9841581 1.9976033 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2736.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.31818 0.37778 1007 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142047 -6.5142036 -6.5141886 -6.5141854 -6.5119876 -6.5119856 -6.5116632 -6.5116602 -6.5045698 -6.5045458 -6.5045172 -6.5044962 -5.7618575 -5.7618565 -3.3047416 -3.3047410 -3.2771336 -3.2771332 -3.2564239 -3.2564229 -1.5117011 -1.5113674 -1.5111051 -1.5107524 -1.5075903 -1.5072639 -1.5047022 -1.5044496 -1.5042748 -1.5039911 -1.5023894 -1.5023450 -1.5020565 -1.5018129 -1.5000832 -1.4998925 -1.4988615 -1.4985223 -1.4968251 -1.4966000 -0.1492133 -0.0823597 0.0217840 0.0376294 0.2428264 0.2794786 0.3306222 0.3583692 0.3983644 0.4103407 0.4418820 0.4515800 0.4702064 0.4839865 0.4874458 0.5008457 0.5440784 0.5560990 0.6461585 0.6498099 0.6722163 0.6944236 0.7519785 0.7883561 0.8496456 0.8875489 0.9521913 1.0051959 1.0273145 1.1043743 1.1470861 1.1646640 1.2413782 1.2592571 1.3524490 1.4137626 1.4531647 1.4776651 1.5128206 1.5968886 1.6030233 1.6412253 1.6843729 1.7053378 1.7459579 1.8237261 1.8295241 1.8815897 1.8865678 1.8996103 1.9281797 1.9608386 1.9951987 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)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.40000 1008 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142118 -6.5142048 -6.5141980 -6.5141918 -6.5119877 -6.5119850 -6.5116602 -6.5116577 -6.5045706 -6.5045448 -6.5045142 -6.5044907 -5.7618542 -5.7618535 -3.3047960 -3.3047950 -3.2771282 -3.2771279 -3.2564185 -3.2564181 -1.5117702 -1.5114166 -1.5110033 -1.5106538 -1.5076474 -1.5073398 -1.5048081 -1.5046147 -1.5043768 -1.5040562 -1.5021714 -1.5020415 -1.5018602 -1.5017281 -1.4998048 -1.4996836 -1.4988173 -1.4984838 -1.4968010 -1.4965821 -0.1335589 -0.0719488 0.0272507 0.0423261 0.2302537 0.2633614 0.3350699 0.3567127 0.3985909 0.4086817 0.4396806 0.4488078 0.4697363 0.4808602 0.4866848 0.5000506 0.5426798 0.5519725 0.6473039 0.6506477 0.6713112 0.6945680 0.7531265 0.7781138 0.8397998 0.8915678 0.9511069 0.9979441 1.0279280 1.0851657 1.1345111 1.1665196 1.2191790 1.2692841 1.3546167 1.3949742 1.4573363 1.4718414 1.5121234 1.5911291 1.6069381 1.6451735 1.6715998 1.7122312 1.7354559 1.8174244 1.8349268 1.8702163 1.8925221 1.9022511 1.9406283 1.9716366 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.42222 1009 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142176 -6.5142083 -6.5142033 -6.5141972 -6.5119886 -6.5119857 -6.5116615 -6.5116574 -6.5045701 -6.5045453 -6.5045141 -6.5044897 -5.7618516 -5.7618511 -3.3048405 -3.3048404 -3.2771243 -3.2771236 -3.2564146 -3.2564144 -1.5118338 -1.5115267 -1.5108883 -1.5105852 -1.5077157 -1.5074431 -1.5048942 -1.5047327 -1.5044464 -1.5041643 -1.5021030 -1.5018991 -1.5015924 -1.5015258 -1.4996569 -1.4995338 -1.4987690 -1.4984763 -1.4967922 -1.4966075 -0.1178479 -0.0638412 0.0307562 0.0458269 0.2208486 0.2491568 0.3363206 0.3542820 0.3941291 0.4122508 0.4379200 0.4483175 0.4702247 0.4779024 0.4866029 0.4998662 0.5412029 0.5479926 0.6482886 0.6517232 0.6708109 0.6954452 0.7525626 0.7698291 0.8326857 0.8918269 0.9534950 0.9930606 1.0308185 1.0693491 1.1180050 1.1739872 1.1991776 1.2802506 1.3545567 1.3777489 1.4502213 1.4811760 1.5076960 1.5845767 1.6144833 1.6463478 1.6613976 1.7218076 1.7262508 1.8060323 1.8403357 1.8559727 1.8869195 1.9087006 1.9539365 1.9786874 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 700 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 700 4 allocate phsc 0.0 MB dimensions 700 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5716.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5716.667 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2858.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.31818 0.44444 1010 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142207 -6.5142125 -6.5142054 -6.5142028 -6.5119868 -6.5119834 -6.5116576 -6.5116566 -6.5045702 -6.5045421 -6.5045125 -6.5044878 -5.7618497 -5.7618491 -3.3048758 -3.3048747 -3.2771205 -3.2771201 -3.2564118 -3.2564114 -1.5118572 -1.5116245 -1.5107978 -1.5105149 -1.5076894 -1.5075369 -1.5049662 -1.5047789 -1.5044963 -1.5042571 -1.5020631 -1.5018009 -1.5013552 -1.5012993 -1.4994890 -1.4993964 -1.4986904 -1.4984937 -1.4967486 -1.4966196 -0.1024733 -0.0594235 0.0331972 0.0476564 0.2145104 0.2381478 0.3343346 0.3510686 0.3919826 0.4149313 0.4374911 0.4497020 0.4698845 0.4756937 0.4872857 0.4999462 0.5397494 0.5444764 0.6491273 0.6527851 0.6704675 0.6963367 0.7505166 0.7639923 0.8292554 0.8877170 0.9599262 0.9920646 1.0280297 1.0616858 1.1043914 1.1695579 1.1938735 1.2909271 1.3467049 1.3683565 1.4447904 1.4869607 1.5065394 1.5795602 1.6177290 1.6487204 1.6552421 1.7159083 1.7357589 1.7945561 1.8368389 1.8450667 1.8879910 1.9119765 1.9626104 1.9858656 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) : 0.1 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 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2678.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.31818 0.46667 1011 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142156 -6.5142076 -6.5142042 -6.5119883 -6.5119827 -6.5116567 -6.5116541 -6.5045697 -6.5045415 -6.5045092 -6.5044867 -5.7618482 -5.7618479 -3.3048989 -3.3048982 -3.2771183 -3.2771177 -3.2564098 -3.2564094 -1.5118650 -1.5117026 -1.5107241 -1.5104339 -1.5077026 -1.5075943 -1.5050160 -1.5048152 -1.5045492 -1.5043016 -1.5020678 -1.5017683 -1.5011911 -1.5011469 -1.4993399 -1.4993017 -1.4986693 -1.4984916 -1.4967234 -1.4966415 -0.0880152 -0.0598895 0.0357973 0.0474563 0.2106618 0.2309564 0.3318470 0.3466410 0.3935587 0.4143334 0.4391480 0.4519954 0.4676148 0.4749089 0.4884545 0.5000330 0.5384726 0.5418552 0.6497539 0.6536227 0.6702440 0.6967737 0.7493707 0.7590242 0.8292344 0.8815381 0.9689860 0.9940773 1.0174974 1.0606524 1.0979554 1.1537183 1.2015893 1.2994467 1.3363321 1.3631173 1.4452055 1.4787220 1.5180526 1.5709151 1.6210879 1.6486728 1.6543478 1.7100121 1.7480882 1.7843010 1.8259026 1.8401331 1.8938384 1.9131085 1.9688820 1.9889368 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.31818 0.48889 1012 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142248 -6.5142238 -6.5142106 -6.5142066 -6.5119892 -6.5119841 -6.5116570 -6.5116557 -6.5045698 -6.5045416 -6.5045103 -6.5044872 -5.7618475 -5.7618474 -3.3049110 -3.3049103 -3.2771173 -3.2771167 -3.2564090 -3.2564086 -1.5119290 -1.5117793 -1.5107009 -1.5104132 -1.5077768 -1.5076543 -1.5050528 -1.5048592 -1.5046067 -1.5043458 -1.5020697 -1.5017715 -1.5011219 -1.5010728 -1.4993098 -1.4992652 -1.4986507 -1.4985056 -1.4967116 -1.4966600 -0.0753347 -0.0654418 0.0385276 0.0458641 0.2088116 0.2275387 0.3305374 0.3432683 0.3960142 0.4124985 0.4407540 0.4543694 0.4649577 0.4747708 0.4893939 0.5000256 0.5376565 0.5404917 0.6500913 0.6540838 0.6701314 0.6968234 0.7507063 0.7543308 0.8305323 0.8769007 0.9772697 0.9973247 1.0064908 1.0591532 1.0990868 1.1418503 1.2074082 1.3032801 1.3316145 1.3588212 1.4498333 1.4689229 1.5305320 1.5603333 1.6269547 1.6413693 1.6587510 1.7068734 1.7584741 1.7760809 1.8181924 1.8373063 1.8991687 1.9126336 1.9739277 1.9856389 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.468 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1203.932 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.00000 1013 MATRIX SIZE 701 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141031 -6.5140900 -6.5140481 -6.5140428 -6.5119919 -6.5119798 -6.5116753 -6.5116735 -6.5045753 -6.5045690 -6.5045440 -6.5044945 -5.7619170 -5.7619149 -3.3036976 -3.3036933 -3.2772315 -3.2772305 -3.2565115 -3.2565080 -1.5162526 -1.5159622 -1.5102203 -1.5101336 -1.5086324 -1.5080821 -1.5052835 -1.5048657 -1.5035226 -1.5032734 -1.5025499 -1.5023466 -1.5017371 -1.5015009 -1.5014568 -1.5012110 -1.4992526 -1.4987598 -1.4971831 -1.4965964 -0.2865339 -0.2239672 -0.0779490 -0.0547120 0.2087657 0.2458570 0.3296495 0.4014800 0.4304506 0.4926794 0.4969457 0.5036264 0.5059106 0.5134065 0.5333051 0.5402924 0.5492639 0.5550932 0.7196729 0.7592536 0.7891060 0.8015448 0.8750044 0.8812140 1.0311914 1.0427076 1.0993111 1.1358490 1.1520366 1.1831677 1.3112464 1.3193337 1.3673575 1.3951002 1.4120706 1.4276767 1.4542664 1.4668490 1.5141849 1.5344208 1.5464861 1.5567456 1.5835748 1.6504063 1.6529434 1.6730535 1.6989246 1.7197820 1.7391259 1.7774459 1.8427764 1.8515972 1.8533874 1.8570760 1.9467150 1.9778997 1.9868940 1.9942254 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 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.871 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2713.321 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.02222 1014 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140925 -6.5140490 -6.5140444 -6.5119913 -6.5119811 -6.5116752 -6.5116732 -6.5045752 -6.5045682 -6.5045450 -6.5044947 -5.7619167 -5.7619145 -3.3037035 -3.3036993 -3.2772310 -3.2772298 -3.2565110 -3.2565075 -1.5162379 -1.5159418 -1.5101747 -1.5100971 -1.5086577 -1.5081113 -1.5053281 -1.5048987 -1.5035185 -1.5032512 -1.5025543 -1.5023490 -1.5017585 -1.5015286 -1.5014951 -1.5012220 -1.4992278 -1.4987586 -1.4971926 -1.4966033 -0.2860088 -0.2234603 -0.0775057 -0.0542877 0.2092461 0.2463466 0.3300995 0.4017018 0.4303326 0.4914986 0.4972965 0.5035497 0.5061675 0.5132151 0.5335772 0.5402344 0.5492633 0.5551546 0.7197201 0.7588883 0.7891811 0.7974084 0.8674233 0.8842264 1.0243430 1.0362429 1.1002736 1.1368910 1.1576051 1.1895935 1.3129859 1.3206570 1.3607707 1.3921101 1.4116503 1.4264534 1.4430441 1.4795857 1.5098005 1.5368025 1.5532823 1.5573881 1.5896120 1.6453554 1.6479355 1.6744634 1.6917047 1.7326232 1.7455497 1.7788219 1.8184260 1.8425286 1.8590108 1.8862087 1.9493189 1.9687573 1.9854790 1.9979154 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2640.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.04444 1015 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141087 -6.5141010 -6.5140531 -6.5140520 -6.5119903 -6.5119842 -6.5116754 -6.5116745 -6.5045755 -6.5045706 -6.5045460 -6.5044970 -5.7619158 -5.7619136 -3.3037226 -3.3037170 -3.2772295 -3.2772284 -3.2565105 -3.2565062 -1.5161500 -1.5159179 -1.5100400 -1.5100326 -1.5087344 -1.5082366 -1.5053787 -1.5049894 -1.5034777 -1.5032574 -1.5025746 -1.5023468 -1.5018540 -1.5016547 -1.5015529 -1.5012848 -1.4992451 -1.4987394 -1.4972042 -1.4966604 -0.2844344 -0.2219403 -0.0761775 -0.0530168 0.2106846 0.2478115 0.3314442 0.4023402 0.4299851 0.4888292 0.4977074 0.5028407 0.5069837 0.5128771 0.5342729 0.5399021 0.5492390 0.5554070 0.7198049 0.7569831 0.7852412 0.7909971 0.8519259 0.8873618 1.0058997 1.0189973 1.1021306 1.1385386 1.1743453 1.2068646 1.3114843 1.3250827 1.3396403 1.3915832 1.4092522 1.4249128 1.4377217 1.4768137 1.5132914 1.5422579 1.5579453 1.5755951 1.5898713 1.6328301 1.6517592 1.6767246 1.6891794 1.7405509 1.7546300 1.7880793 1.7934753 1.8392512 1.8719682 1.9150981 1.9360795 1.9692263 1.9821298 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 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.010 1215.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.06667 1016 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141096 -6.5141023 -6.5140574 -6.5140536 -6.5119886 -6.5119854 -6.5116754 -6.5116725 -6.5045750 -6.5045693 -6.5045453 -6.5044959 -5.7619141 -5.7619119 -3.3037512 -3.3037456 -3.2772266 -3.2772259 -3.2565075 -3.2565036 -1.5159892 -1.5157635 -1.5098226 -1.5098164 -1.5088105 -1.5083065 -1.5054174 -1.5050535 -1.5034192 -1.5032244 -1.5025959 -1.5023398 -1.5018954 -1.5016923 -1.5015736 -1.5013223 -1.4992261 -1.4987044 -1.4972281 -1.4966334 -0.2818119 -0.2194100 -0.0739694 -0.0509061 0.2130722 0.2502425 0.3336747 0.4033373 0.4294379 0.4855071 0.4972301 0.5021584 0.5072144 0.5132090 0.5351109 0.5388721 0.5491590 0.5560462 0.7196921 0.7499165 0.7738894 0.7914889 0.8323536 0.8902448 0.9799564 0.9946193 1.1036379 1.1399415 1.1997366 1.2299787 1.2992796 1.3129703 1.3282388 1.3888263 1.4110725 1.4255923 1.4440692 1.4676845 1.5098167 1.5488055 1.5602281 1.5887167 1.5974808 1.6280204 1.6656222 1.6763273 1.6967911 1.7344854 1.7528630 1.7713589 1.8224254 1.8414082 1.8910756 1.9110508 1.9388887 1.9654221 1.9863297 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.010 1222.442 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.08889 1017 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141133 -6.5141080 -6.5140653 -6.5140625 -6.5119887 -6.5119873 -6.5116746 -6.5116738 -6.5045755 -6.5045691 -6.5045447 -6.5044982 -5.7619119 -5.7619097 -3.3037910 -3.3037858 -3.2772231 -3.2772220 -3.2565043 -3.2565007 -1.5157795 -1.5155273 -1.5095566 -1.5095276 -1.5089868 -1.5084332 -1.5055239 -1.5051514 -1.5033454 -1.5031441 -1.5026026 -1.5023692 -1.5020134 -1.5018202 -1.5016597 -1.5014076 -1.4992549 -1.4986948 -1.4972084 -1.4966700 -0.2781449 -0.2158748 -0.0708911 -0.0479671 0.2163919 0.2536200 0.3367710 0.4045643 0.4287278 0.4818326 0.4950282 0.5021767 0.5063036 0.5145694 0.5357026 0.5365559 0.5490046 0.5572536 0.7180571 0.7354126 0.7657619 0.7922485 0.8135334 0.8932656 0.9499291 0.9659992 1.1042178 1.1410845 1.2266792 1.2485345 1.2825612 1.2940686 1.3198687 1.3869279 1.4118657 1.4307787 1.4481206 1.4738796 1.4995277 1.5431330 1.5593400 1.5994570 1.6116870 1.6390723 1.6699354 1.6822190 1.7044752 1.7265264 1.7512971 1.7740528 1.8378195 1.8595097 1.8850949 1.9207626 1.9521125 1.9543297 1.9936863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2651.193 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.11111 1018 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141177 -6.5141130 -6.5140767 -6.5140721 -6.5119887 -6.5119862 -6.5116737 -6.5116692 -6.5045750 -6.5045662 -6.5045397 -6.5044986 -5.7619090 -5.7619070 -3.3038402 -3.3038358 -3.2772184 -3.2772170 -3.2564992 -3.2564963 -1.5155033 -1.5152558 -1.5092642 -1.5092009 -1.5091231 -1.5086086 -1.5056319 -1.5052706 -1.5032460 -1.5030809 -1.5026127 -1.5023827 -1.5021038 -1.5018705 -1.5016868 -1.5015035 -1.4992324 -1.4986656 -1.4971422 -1.4966747 -0.2734381 -0.2113417 -0.0669558 -0.0442172 0.2206208 0.2579164 0.3407056 0.4058057 0.4279362 0.4779098 0.4915437 0.5010299 0.5060514 0.5162958 0.5324240 0.5356341 0.5488509 0.5590366 0.7076392 0.7253744 0.7546747 0.7917172 0.8031796 0.8961170 0.9182941 0.9354330 1.1032573 1.1417701 1.2215248 1.2566705 1.2785245 1.2934050 1.3119382 1.3875288 1.4118987 1.4267853 1.4526675 1.4726435 1.5079767 1.5380781 1.5671686 1.5987578 1.6183935 1.6433705 1.6766882 1.6964775 1.7091519 1.7250606 1.7692678 1.7809507 1.8425930 1.8567013 1.8938064 1.9369022 1.9511703 1.9702733 1.9985285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5156.345 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2830.934 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.13333 1019 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141242 -6.5141221 -6.5140840 -6.5140777 -6.5119891 -6.5119867 -6.5116744 -6.5116713 -6.5045776 -6.5045646 -6.5045393 -6.5045006 -5.7619057 -5.7619037 -3.3038983 -3.3038958 -3.2772131 -3.2772115 -3.2564945 -3.2564921 -1.5151662 -1.5149267 -1.5093076 -1.5088181 -1.5087828 -1.5086892 -1.5057933 -1.5054424 -1.5031663 -1.5030306 -1.5026006 -1.5024239 -1.5022912 -1.5019290 -1.5018524 -1.5015948 -1.4992539 -1.4986730 -1.4971243 -1.4966789 -0.2676981 -0.2058220 -0.0621829 -0.0396819 0.2257247 0.2630912 0.3454353 0.4067018 0.4271841 0.4736855 0.4869973 0.4975851 0.5070906 0.5178852 0.5264519 0.5344105 0.5487973 0.5612146 0.6898960 0.7206395 0.7396879 0.7914233 0.8019680 0.8842610 0.8974095 0.9081683 1.0995938 1.1413320 1.1956297 1.2391320 1.2677178 1.3146217 1.3237024 1.3926484 1.4062265 1.4178084 1.4496785 1.4752080 1.5234359 1.5408149 1.5826084 1.5980913 1.6051698 1.6446899 1.6842195 1.7101713 1.7261273 1.7351563 1.7821059 1.7944066 1.8411346 1.8549395 1.8972560 1.9498755 1.9649594 1.9874533 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)) : 0.040 3033.286 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4044.382 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1941.303 Mflops Seclr4(Backtransform (CPU)) : 0.010 1223.510 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.15556 1020 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141304 -6.5141291 -6.5140931 -6.5140916 -6.5119900 -6.5119893 -6.5116747 -6.5116713 -6.5045792 -6.5045625 -6.5045394 -6.5045029 -5.7619019 -5.7619001 -3.3039649 -3.3039634 -3.2772068 -3.2772054 -3.2564891 -3.2564872 -1.5147961 -1.5145901 -1.5095126 -1.5089713 -1.5083069 -1.5082625 -1.5059523 -1.5056034 -1.5032118 -1.5029843 -1.5025778 -1.5025295 -1.5023621 -1.5020860 -1.5019020 -1.5016402 -1.4992482 -1.4986801 -1.4971064 -1.4966994 -0.2609338 -0.1993295 -0.0565987 -0.0343947 0.2316584 0.2690879 0.3509031 0.4067192 0.4265775 0.4688638 0.4811390 0.4923940 0.5079564 0.5187638 0.5200099 0.5316671 0.5489061 0.5635357 0.6737086 0.7077091 0.7324842 0.7935373 0.8027642 0.8531808 0.8718703 0.9068212 1.0914896 1.1373919 1.1718680 1.2196549 1.2438351 1.3146130 1.3596226 1.3823893 1.3982256 1.4173150 1.4613592 1.4796895 1.5244017 1.5459923 1.5823968 1.6030680 1.6096171 1.6538057 1.6927189 1.7087826 1.7412207 1.7626709 1.7865248 1.8046561 1.8389523 1.8674886 1.9040851 1.9497131 1.9828487 1.9932866 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3976.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.020 598.619 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.17778 1021 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141376 -6.5141334 -6.5140995 -6.5140973 -6.5119892 -6.5119878 -6.5116734 -6.5116691 -6.5045780 -6.5045596 -6.5045370 -6.5045027 -5.7618977 -5.7618959 -3.3040379 -3.3040362 -3.2771995 -3.2771984 -3.2564830 -3.2564809 -1.5143748 -1.5142156 -1.5096835 -1.5091404 -1.5077475 -1.5076774 -1.5060558 -1.5057310 -1.5032795 -1.5029827 -1.5026738 -1.5025002 -1.5023280 -1.5022002 -1.5018710 -1.5016521 -1.4992178 -1.4986608 -1.4970774 -1.4966833 -0.2531568 -0.1918834 -0.0502383 -0.0284024 0.2383600 0.2758248 0.3570174 0.4052071 0.4259623 0.4623326 0.4737288 0.4859025 0.5067126 0.5149059 0.5198308 0.5273704 0.5491155 0.5657479 0.6611848 0.6904989 0.7316928 0.7964826 0.8011478 0.8238043 0.8464440 0.9102020 1.0776134 1.1239580 1.1590381 1.2047974 1.2174803 1.3039850 1.3507140 1.3925486 1.4035951 1.4192077 1.4761351 1.4933432 1.5168190 1.5418348 1.5762235 1.6090715 1.6329654 1.6676169 1.7000930 1.7152674 1.7471994 1.7825354 1.7958942 1.8024190 1.8467847 1.8886424 1.9221289 1.9475486 1.9828662 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)) : 0.030 3993.616 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3594.254 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1916.936 Mflops Seclr4(Backtransform (CPU)) : 0.010 1200.612 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.20000 1022 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141462 -6.5141427 -6.5141138 -6.5141118 -6.5119903 -6.5119891 -6.5116733 -6.5116685 -6.5045758 -6.5045603 -6.5045346 -6.5045028 -5.7618933 -5.7618915 -3.3041172 -3.3041151 -3.2771923 -3.2771914 -3.2564756 -3.2564749 -1.5139942 -1.5138343 -1.5098965 -1.5094019 -1.5072082 -1.5071314 -1.5062141 -1.5059246 -1.5033983 -1.5030876 -1.5028585 -1.5024974 -1.5023495 -1.5022166 -1.5018020 -1.5016592 -1.4991824 -1.4986484 -1.4970615 -1.4966477 -0.2443826 -0.1835097 -0.0431493 -0.0217668 0.2457376 0.2831758 0.3636191 0.4014580 0.4242591 0.4518974 0.4665226 0.4793252 0.5028047 0.5136629 0.5186775 0.5227586 0.5493047 0.5676300 0.6524939 0.6755618 0.7319619 0.7870905 0.7934191 0.8063620 0.8328734 0.9131751 1.0587316 1.1029231 1.1557683 1.1870563 1.1991419 1.2860348 1.3232304 1.3922958 1.4173466 1.4273200 1.4769457 1.5034418 1.5295045 1.5355608 1.5867144 1.6155652 1.6336217 1.6922269 1.7072742 1.7227204 1.7640296 1.7796180 1.7994859 1.8077939 1.8710750 1.9092553 1.9410579 1.9470122 1.9958777 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 4010.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 2005.245 Mflops Seclr4(Backtransform (CPU)) : 0.010 1191.318 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.22222 1023 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141572 -6.5141510 -6.5141273 -6.5141222 -6.5119920 -6.5119888 -6.5116723 -6.5116674 -6.5045754 -6.5045605 -6.5045324 -6.5045032 -5.7618886 -5.7618870 -3.3041999 -3.3041977 -3.2771846 -3.2771839 -3.2564689 -3.2564683 -1.5135970 -1.5134582 -1.5101067 -1.5096415 -1.5066634 -1.5065742 -1.5063228 -1.5060616 -1.5035505 -1.5032520 -1.5030607 -1.5026367 -1.5023299 -1.5021006 -1.5016886 -1.5015864 -1.4991476 -1.4986308 -1.4970758 -1.4966479 -0.2346313 -0.1742421 -0.0353948 -0.0145708 0.2536564 0.2909389 0.3703007 0.3946961 0.4182182 0.4401176 0.4611420 0.4735185 0.4986961 0.5124261 0.5137046 0.5207694 0.5493668 0.5690102 0.6470508 0.6644431 0.7310888 0.7656352 0.7721370 0.8094601 0.8318475 0.9146623 1.0374636 1.0811565 1.1544876 1.1622145 1.1926240 1.2653777 1.2959936 1.3912433 1.4127014 1.4249372 1.4786958 1.5044831 1.5439936 1.5505813 1.6150727 1.6193072 1.6236613 1.7037642 1.7148960 1.7406777 1.7557717 1.8000490 1.8112366 1.8145650 1.8933577 1.9258957 1.9362739 1.9793560 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3579.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1988.394 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.032 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.24444 1024 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141664 -6.5141547 -6.5141356 -6.5141344 -6.5119931 -6.5119877 -6.5116709 -6.5116661 -6.5045753 -6.5045559 -6.5045293 -6.5045029 -5.7618838 -5.7618822 -3.3042837 -3.3042817 -3.2771766 -3.2771759 -3.2564617 -3.2564611 -1.5131715 -1.5130679 -1.5102910 -1.5099004 -1.5066495 -1.5063386 -1.5058974 -1.5058068 -1.5037136 -1.5034610 -1.5032240 -1.5027900 -1.5022587 -1.5019918 -1.5015118 -1.5014272 -1.4991112 -1.4986120 -1.4970244 -1.4966476 -0.2239290 -0.1641262 -0.0270609 -0.0069253 0.2618892 0.2987376 0.3745066 0.3857342 0.4054329 0.4323977 0.4575947 0.4686813 0.4949576 0.5069030 0.5107469 0.5190347 0.5492380 0.5697743 0.6440597 0.6570750 0.7248380 0.7454706 0.7554662 0.8138247 0.8358779 0.9134997 1.0165243 1.0613476 1.1360814 1.1549391 1.1869484 1.2459383 1.2710931 1.3825080 1.3974594 1.4214039 1.4811059 1.5034875 1.5474569 1.5770906 1.6107202 1.6314679 1.6570146 1.7010309 1.7183760 1.7311619 1.7783884 1.8087729 1.8185259 1.8564039 1.9009463 1.9139955 1.9689740 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 3564.008 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.733 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.26667 1025 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141707 -6.5141604 -6.5141477 -6.5141432 -6.5119947 -6.5119877 -6.5116695 -6.5116651 -6.5045730 -6.5045544 -6.5045273 -6.5045029 -5.7618790 -5.7618775 -3.3043680 -3.3043666 -3.2771688 -3.2771681 -3.2564549 -3.2564539 -1.5127631 -1.5126708 -1.5105082 -1.5101304 -1.5068078 -1.5064807 -1.5052943 -1.5051974 -1.5038930 -1.5036147 -1.5033917 -1.5029600 -1.5022359 -1.5019173 -1.5013140 -1.5012085 -1.4990711 -1.4985913 -1.4970036 -1.4966539 -0.2123094 -0.1532248 -0.0182648 0.0010216 0.2699921 0.3057410 0.3642436 0.3821675 0.3945181 0.4268075 0.4558456 0.4647227 0.4914204 0.5011596 0.5069055 0.5163416 0.5488919 0.5698608 0.6427948 0.6527280 0.7112370 0.7268400 0.7508517 0.8169801 0.8421170 0.9085649 0.9979554 1.0447340 1.1136403 1.1513167 1.1782163 1.2305815 1.2509305 1.3615427 1.3798683 1.4261647 1.4836373 1.5010950 1.5425987 1.5807646 1.6262443 1.6477429 1.6890264 1.7032334 1.7170120 1.7291850 1.7843312 1.8256930 1.8433007 1.8866272 1.8983787 1.9195438 1.9821282 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 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3960.009 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 1900.804 Mflops Seclr4(Backtransform (CPU)) : 0.010 1181.300 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.36364 0.28889 1026 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141811 -6.5141694 -6.5141567 -6.5141550 -6.5119943 -6.5119883 -6.5116689 -6.5116637 -6.5045730 -6.5045533 -6.5045237 -6.5045023 -5.7618742 -5.7618728 -3.3044520 -3.3044498 -3.2771609 -3.2771603 -3.2564479 -3.2564470 -1.5124199 -1.5123245 -1.5107189 -1.5103428 -1.5069926 -1.5066537 -1.5046844 -1.5046001 -1.5040743 -1.5038230 -1.5035734 -1.5031471 -1.5021941 -1.5018838 -1.5010771 -1.5009610 -1.4990313 -1.4985740 -1.4969815 -1.4966415 -0.1998179 -0.1416241 -0.0091675 0.0090740 0.2769034 0.3097995 0.3487224 0.3689841 0.3979565 0.4217600 0.4549096 0.4614496 0.4878251 0.4961977 0.5016092 0.5126091 0.5483619 0.5692449 0.6426944 0.6504675 0.6969483 0.7114366 0.7517779 0.8178222 0.8496355 0.8996474 0.9829651 1.0317196 1.0937061 1.1438775 1.1648908 1.2189507 1.2388367 1.3344878 1.3647453 1.4338807 1.4834305 1.4966862 1.5337984 1.5793643 1.6355951 1.6602792 1.6958642 1.7048749 1.7397441 1.7551141 1.7829405 1.8340918 1.8735921 1.8788808 1.9122789 1.9503859 1.9755262 1.9974121 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3909.954 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2606.636 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.31111 1027 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141781 -6.5141664 -6.5141636 -6.5119934 -6.5119861 -6.5116662 -6.5116582 -6.5045686 -6.5045509 -6.5045179 -6.5044996 -5.7618696 -5.7618683 -3.3045328 -3.3045302 -3.2771528 -3.2771527 -3.2564405 -3.2564401 -1.5120648 -1.5120104 -1.5108852 -1.5105328 -1.5071302 -1.5068428 -1.5043173 -1.5040875 -1.5040368 -1.5039742 -1.5036491 -1.5033295 -1.5021468 -1.5018209 -1.5007724 -1.5006803 -1.4989782 -1.4985461 -1.4969005 -1.4966268 -0.1865145 -0.1294440 0.0000044 0.0169808 0.2795735 0.3073095 0.3375631 0.3566242 0.4039767 0.4173200 0.4533815 0.4588314 0.4835772 0.4918513 0.4960447 0.5082608 0.5476731 0.5679384 0.6433336 0.6494502 0.6855428 0.7000776 0.7544050 0.8155333 0.8573362 0.8884648 0.9718769 1.0218323 1.0762663 1.1328464 1.1492107 1.2080930 1.2357412 1.3061379 1.3525558 1.4406834 1.4728868 1.4981147 1.5249353 1.5817588 1.6404059 1.6465980 1.7033669 1.7153774 1.7673518 1.7772442 1.8008756 1.8425946 1.8614185 1.8944018 1.9333397 1.9642939 1.9725894 1.9930301 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 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 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.33333 1028 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141937 -6.5141846 -6.5141708 -6.5141702 -6.5119911 -6.5119870 -6.5116671 -6.5116571 -6.5045694 -6.5045508 -6.5045154 -6.5045003 -5.7618652 -5.7618640 -3.3046089 -3.3046063 -3.2771464 -3.2771458 -3.2564346 -3.2564336 -1.5118035 -1.5117393 -1.5109817 -1.5106996 -1.5072885 -1.5070036 -1.5044285 -1.5041816 -1.5039907 -1.5037252 -1.5033414 -1.5032147 -1.5021024 -1.5018210 -1.5005117 -1.5004277 -1.4989522 -1.4985500 -1.4968821 -1.4966205 -0.1724784 -0.1168583 0.0089283 0.0244337 0.2727045 0.2999152 0.3304545 0.3534981 0.4078607 0.4143877 0.4505306 0.4567773 0.4780051 0.4880329 0.4919074 0.5041373 0.5468233 0.5660009 0.6443644 0.6490790 0.6776619 0.6926060 0.7576182 0.8097581 0.8611127 0.8806688 0.9643312 1.0144761 1.0603618 1.1178924 1.1372405 1.1964271 1.2385069 1.2778376 1.3445519 1.4358210 1.4677763 1.4996055 1.5176153 1.5874864 1.6275349 1.6459336 1.7059913 1.7243831 1.7676068 1.8078010 1.8362630 1.8481320 1.8592471 1.8983960 1.9428596 1.9605180 1.9822396 1.9906247 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1142.507 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.35556 1029 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141987 -6.5141895 -6.5141765 -6.5141760 -6.5119885 -6.5119836 -6.5116600 -6.5116578 -6.5045673 -6.5045512 -6.5045088 -6.5044942 -5.7618611 -5.7618601 -3.3046787 -3.3046764 -3.2771394 -3.2771387 -3.2564285 -3.2564276 -1.5116713 -1.5114501 -1.5110763 -1.5107818 -1.5073921 -1.5071332 -1.5045547 -1.5043350 -1.5041011 -1.5037709 -1.5027994 -1.5027363 -1.5020067 -1.5018015 -1.5002289 -1.5001241 -1.4988688 -1.4985095 -1.4968473 -1.4965909 -0.1578195 -0.1041238 0.0171387 0.0311007 0.2586227 0.2872844 0.3303680 0.3555754 0.4074942 0.4135775 0.4474556 0.4545614 0.4723737 0.4847391 0.4894144 0.5010938 0.5458483 0.5635457 0.6455520 0.6491135 0.6727886 0.6884557 0.7607185 0.8009618 0.8544926 0.8841515 0.9594960 1.0098735 1.0449420 1.0993018 1.1331537 1.1831410 1.2443729 1.2502717 1.3411119 1.4168276 1.4752316 1.4919656 1.5173544 1.5955491 1.6110403 1.6505264 1.7091182 1.7284802 1.7572716 1.8307530 1.8469023 1.8665949 1.8733657 1.8988970 1.9458338 1.9523468 1.9923415 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5815.228 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5815.228 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2907.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 1152.307 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.37778 1030 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142077 -6.5142022 -6.5141923 -6.5141847 -6.5119905 -6.5119863 -6.5116604 -6.5116598 -6.5045686 -6.5045516 -6.5045084 -6.5044939 -5.7618574 -5.7618567 -3.3047413 -3.3047411 -3.2771337 -3.2771330 -3.2564232 -3.2564229 -1.5116845 -1.5113001 -1.5111869 -1.5108399 -1.5075331 -1.5073213 -1.5047132 -1.5045539 -1.5042220 -1.5039693 -1.5024221 -1.5023358 -1.5019760 -1.5017891 -1.5000252 -1.4998900 -1.4988345 -1.4985383 -1.4968321 -1.4966078 -0.1426891 -0.0916302 0.0239965 0.0367029 0.2436880 0.2711511 0.3350836 0.3569151 0.4063436 0.4109783 0.4454994 0.4518593 0.4690815 0.4815674 0.4881007 0.4994194 0.5447510 0.5607082 0.6466534 0.6495898 0.6699470 0.6868595 0.7627615 0.7904799 0.8454069 0.8917586 0.9564362 1.0085462 1.0301739 1.0803877 1.1348893 1.1687163 1.2231998 1.2524374 1.3414467 1.3949753 1.4782412 1.4850341 1.5204619 1.5983386 1.6050709 1.6554162 1.7069291 1.7327602 1.7475164 1.8274532 1.8568423 1.8735455 1.8933058 1.9023375 1.9387736 1.9712718 1.9956632 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.36364 0.40000 1031 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142101 -6.5142069 -6.5141984 -6.5141900 -6.5119894 -6.5119854 -6.5116594 -6.5116580 -6.5045687 -6.5045507 -6.5045055 -6.5044922 -5.7618541 -5.7618536 -3.3047957 -3.3047952 -3.2771284 -3.2771277 -3.2564186 -3.2564182 -1.5117202 -1.5113807 -1.5110321 -1.5107348 -1.5076200 -1.5073846 -1.5048303 -1.5046826 -1.5043123 -1.5040952 -1.5021136 -1.5020368 -1.5018220 -1.5017068 -1.4997707 -1.4996816 -1.4987854 -1.4985213 -1.4967956 -1.4966162 -0.1273013 -0.0799798 0.0288108 0.0410687 0.2307795 0.2553463 0.3396685 0.3558454 0.4022880 0.4107882 0.4431082 0.4505233 0.4685325 0.4784593 0.4877464 0.4988172 0.5436051 0.5576345 0.6476437 0.6504678 0.6683323 0.6870045 0.7623498 0.7802214 0.8391541 0.8983367 0.9549054 1.0091659 1.0180306 1.0638740 1.1371817 1.1569114 1.1977599 1.2608967 1.3438354 1.3743574 1.4640696 1.4908575 1.5243129 1.5926113 1.6142051 1.6602490 1.6977483 1.7324381 1.7469611 1.8218022 1.8550530 1.8753529 1.8936197 1.9086523 1.9499705 1.9818163 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 701 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 701 4 allocate phsc 0.0 MB dimensions 701 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5741.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5741.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2701.742 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.42222 1032 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142161 -6.5142103 -6.5142011 -6.5141981 -6.5119879 -6.5119856 -6.5116588 -6.5116561 -6.5045699 -6.5045507 -6.5045068 -6.5044894 -5.7618515 -5.7618511 -3.3048409 -3.3048405 -3.2771243 -3.2771235 -3.2564150 -3.2564146 -1.5117461 -1.5115242 -1.5109158 -1.5106263 -1.5076582 -1.5074358 -1.5049284 -1.5047999 -1.5044191 -1.5041914 -1.5020671 -1.5018935 -1.5015773 -1.5015213 -1.4995837 -1.4995027 -1.4987570 -1.4985306 -1.4967575 -1.4966299 -0.1119656 -0.0701022 0.0313684 0.0439593 0.2208896 0.2418473 0.3408369 0.3535470 0.3971315 0.4138005 0.4399424 0.4511619 0.4690471 0.4756316 0.4882707 0.4988786 0.5425130 0.5544845 0.6485656 0.6515025 0.6674259 0.6880868 0.7585931 0.7717581 0.8373464 0.9015774 0.9554976 1.0048627 1.0133571 1.0537557 1.1288992 1.1562802 1.1757966 1.2686641 1.3441258 1.3593944 1.4513896 1.4881740 1.5321418 1.5934338 1.6218379 1.6645257 1.6852491 1.7253533 1.7562444 1.8157714 1.8450177 1.8728934 1.8993334 1.9081657 1.9584473 1.9810747 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 698 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 698 4 allocate phsc 0.0 MB dimensions 698 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5667.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 3022.830 Mflops Seclr4(Backtransform (CPU)) : 0.010 1120.569 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.44444 1033 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142196 -6.5142118 -6.5142032 -6.5142024 -6.5119858 -6.5119832 -6.5116561 -6.5116548 -6.5045695 -6.5045475 -6.5045041 -6.5044879 -5.7618495 -5.7618492 -3.3048751 -3.3048747 -3.2771204 -3.2771200 -3.2564118 -3.2564116 -1.5118013 -1.5115971 -1.5108086 -1.5105528 -1.5076528 -1.5075022 -1.5049886 -1.5048411 -1.5044612 -1.5042817 -1.5020104 -1.5017799 -1.5013444 -1.5013003 -1.4994285 -1.4993672 -1.4986887 -1.4985076 -1.4967179 -1.4966394 -0.0971403 -0.0633111 0.0324964 0.0449483 0.2140637 0.2317257 0.3384487 0.3504270 0.3954874 0.4160562 0.4381147 0.4526437 0.4683736 0.4738924 0.4894178 0.4993714 0.5416289 0.5514782 0.6494081 0.6524788 0.6669673 0.6894143 0.7534947 0.7647118 0.8397856 0.9003902 0.9587504 0.9991520 1.0083597 1.0549583 1.1154539 1.1455350 1.1730836 1.2735931 1.3367699 1.3562162 1.4424766 1.4786686 1.5437312 1.5978079 1.6265544 1.6676000 1.6732555 1.7192489 1.7668732 1.8092523 1.8348304 1.8655387 1.9054726 1.9127624 1.9579440 1.9868694 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 699 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.46667 1034 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142233 -6.5142158 -6.5142086 -6.5142051 -6.5119870 -6.5119831 -6.5116563 -6.5116552 -6.5045692 -6.5045471 -6.5045050 -6.5044877 -5.7618482 -5.7618479 -3.3048994 -3.3048982 -3.2771184 -3.2771179 -3.2564100 -3.2564098 -1.5118367 -1.5116855 -1.5107482 -1.5105054 -1.5076931 -1.5075925 -1.5050421 -1.5048946 -1.5045212 -1.5043469 -1.5019996 -1.5017596 -1.5011838 -1.5011462 -1.4993369 -1.4993038 -1.4986586 -1.4985281 -1.4966857 -1.4966523 -0.0835117 -0.0610537 0.0336588 0.0438923 0.2098513 0.2253597 0.3354958 0.3463066 0.3973049 0.4158347 0.4383058 0.4548767 0.4655842 0.4735581 0.4905955 0.5000849 0.5411017 0.5489479 0.6500558 0.6532259 0.6667855 0.6904422 0.7501582 0.7583109 0.8446088 0.8959963 0.9644311 0.9922488 1.0039267 1.0651724 1.1033137 1.1261429 1.1816708 1.2737008 1.3320112 1.3554412 1.4391989 1.4670290 1.5559660 1.6007079 1.6298762 1.6597092 1.6727804 1.7156825 1.7762973 1.8029016 1.8275914 1.8572657 1.9111855 1.9172464 1.9581362 1.9928889 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.36364 0.48889 1035 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142256 -6.5142220 -6.5142119 -6.5142062 -6.5119882 -6.5119838 -6.5116576 -6.5116547 -6.5045693 -6.5045478 -6.5045051 -6.5044872 -5.7618475 -5.7618474 -3.3049110 -3.3049107 -3.2771173 -3.2771169 -3.2564089 -3.2564088 -1.5118761 -1.5117581 -1.5107183 -1.5104823 -1.5077359 -1.5076507 -1.5050780 -1.5049393 -1.5045584 -1.5043676 -1.5020220 -1.5017721 -1.5011123 -1.5010731 -1.4992833 -1.4992703 -1.4986608 -1.4985203 -1.4966769 -1.4966607 -0.0721029 -0.0640977 0.0354629 0.0417135 0.2078289 0.2224310 0.3338633 0.3432297 0.3997883 0.4143520 0.4390988 0.4579471 0.4619315 0.4735816 0.4912861 0.5006350 0.5409385 0.5474053 0.6504096 0.6536319 0.6667492 0.6909392 0.7499611 0.7531547 0.8487336 0.8918504 0.9718021 0.9828043 1.0035708 1.0791239 1.0928530 1.1114957 1.1879121 1.2712478 1.3322088 1.3535877 1.4409900 1.4573869 1.5650718 1.5993062 1.6358469 1.6492840 1.6750536 1.7143208 1.7820246 1.7990526 1.8238619 1.8518000 1.9157916 1.9181937 1.9603352 1.9960464 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 98 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 1224.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.00000 1036 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5141025 -6.5140918 -6.5140494 -6.5140443 -6.5119920 -6.5119816 -6.5116767 -6.5116725 -6.5045770 -6.5045746 -6.5045393 -6.5045020 -5.7619167 -5.7619152 -3.3036981 -3.3036938 -3.2772322 -3.2772309 -3.2565130 -3.2565082 -1.5161949 -1.5159993 -1.5102217 -1.5101598 -1.5085620 -1.5081788 -1.5052134 -1.5049583 -1.5034865 -1.5033486 -1.5025261 -1.5023348 -1.5016765 -1.5015572 -1.5015330 -1.5012931 -1.4992386 -1.4988715 -1.4971219 -1.4967554 -0.2781617 -0.2362509 -0.0734381 -0.0570975 0.2138005 0.2413725 0.3403637 0.3985720 0.4358759 0.4841261 0.4977546 0.5024218 0.5070635 0.5122876 0.5352040 0.5395806 0.5492062 0.5534221 0.7196366 0.7540958 0.7946158 0.8120948 0.8615188 0.8650811 1.0335799 1.0416958 1.0993373 1.1248747 1.1541468 1.1762965 1.3208479 1.3506986 1.3656852 1.4028692 1.4202883 1.4280576 1.4487492 1.4804179 1.5111174 1.5266620 1.5591784 1.5716843 1.5825057 1.6389529 1.6557418 1.6642866 1.6897338 1.7293918 1.7550906 1.7809538 1.8241748 1.8334370 1.8550993 1.8762829 1.9325953 1.9626698 1.9721502 1.9798118 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) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 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 1224.630 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.02222 1037 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141048 -6.5140941 -6.5140490 -6.5140460 -6.5119914 -6.5119820 -6.5116765 -6.5116714 -6.5045763 -6.5045729 -6.5045392 -6.5045026 -5.7619164 -5.7619149 -3.3037037 -3.3036997 -3.2772317 -3.2772301 -3.2565123 -3.2565077 -1.5161799 -1.5159816 -1.5101753 -1.5101213 -1.5085800 -1.5082067 -1.5052606 -1.5049813 -1.5034824 -1.5033264 -1.5025250 -1.5023368 -1.5017085 -1.5015642 -1.5015126 -1.5013045 -1.4992059 -1.4988616 -1.4971169 -1.4967858 -0.2776384 -0.2357396 -0.0729980 -0.0566710 0.2142783 0.2418521 0.3408074 0.3989063 0.4356196 0.4833727 0.4979369 0.5026294 0.5068816 0.5120633 0.5354284 0.5396258 0.5491914 0.5534229 0.7197011 0.7539926 0.7940218 0.8082548 0.8538038 0.8683330 1.0268411 1.0352410 1.1001118 1.1252993 1.1604486 1.1828839 1.3239264 1.3468173 1.3652683 1.3978721 1.4189783 1.4249846 1.4425207 1.4914697 1.5076077 1.5332075 1.5554494 1.5713238 1.5934667 1.6339604 1.6535405 1.6630815 1.6908382 1.7319034 1.7595978 1.7866471 1.8006538 1.8425411 1.8661829 1.8796346 1.9282889 1.9597748 1.9745226 1.9817933 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2783.489 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.04444 1038 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141060 -6.5140961 -6.5140541 -6.5140517 -6.5119903 -6.5119866 -6.5116732 -6.5116701 -6.5045752 -6.5045682 -6.5045399 -6.5045015 -5.7619154 -5.7619139 -3.3037211 -3.3037175 -3.2772292 -3.2772286 -3.2565095 -3.2565063 -1.5160859 -1.5158809 -1.5100501 -1.5100338 -1.5086669 -1.5083502 -1.5052968 -1.5050300 -1.5034220 -1.5032876 -1.5025402 -1.5023330 -1.5017333 -1.5016172 -1.5015401 -1.5013573 -1.4991440 -1.4988224 -1.4971503 -1.4967516 -0.2760694 -0.2342064 -0.0716792 -0.0553939 0.2157087 0.2432882 0.3421315 0.3998954 0.4348575 0.4813665 0.4982155 0.5027728 0.5066489 0.5115999 0.5359876 0.5396096 0.5491393 0.5534810 0.7198507 0.7533130 0.7886790 0.8017453 0.8387958 0.8712600 1.0086599 1.0179339 1.1016766 1.1262779 1.1780849 1.2007416 1.3269511 1.3321999 1.3587477 1.3980989 1.4137556 1.4235008 1.4378450 1.4920073 1.5056054 1.5418018 1.5683152 1.5751481 1.5993390 1.6299611 1.6502355 1.6604185 1.6972962 1.7336783 1.7622503 1.7763527 1.8102175 1.8377293 1.8795832 1.8975401 1.9140947 1.9590094 1.9816556 1.9878742 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 97 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 1215.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.06667 1039 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141055 -6.5141051 -6.5140590 -6.5140537 -6.5119892 -6.5119866 -6.5116748 -6.5116690 -6.5045743 -6.5045681 -6.5045375 -6.5045025 -5.7619138 -5.7619123 -3.3037499 -3.3037467 -3.2772266 -3.2772259 -3.2565064 -3.2565040 -1.5159202 -1.5157739 -1.5098371 -1.5098137 -1.5087634 -1.5084087 -1.5053581 -1.5051120 -1.5033890 -1.5032429 -1.5025444 -1.5023339 -1.5018681 -1.5016607 -1.5015524 -1.5013910 -1.4991672 -1.4987946 -1.4971426 -1.4967280 -0.2734569 -0.2316540 -0.0694878 -0.0532721 0.2180821 0.2456687 0.3443253 0.4015134 0.4335966 0.4785602 0.4977537 0.5024223 0.5065436 0.5116575 0.5365855 0.5390955 0.5490423 0.5537611 0.7198437 0.7502289 0.7746842 0.8003365 0.8199012 0.8740216 0.9830050 0.9933938 1.1030939 1.1274184 1.2038023 1.2253558 1.3052933 1.3196369 1.3490394 1.4050112 1.4153349 1.4267060 1.4381654 1.4824153 1.4990545 1.5508598 1.5679489 1.5974233 1.6078836 1.6214300 1.6546789 1.6655609 1.7026524 1.7287337 1.7482061 1.7852147 1.8324843 1.8370569 1.8802872 1.9015973 1.9265947 1.9573226 1.9835096 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2795.301 Mflops Seclr4(Backtransform (CPU)) : 0.010 1219.001 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.08889 1040 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141100 -6.5141079 -6.5140643 -6.5140632 -6.5119883 -6.5119862 -6.5116746 -6.5116682 -6.5045739 -6.5045670 -6.5045368 -6.5045033 -5.7619116 -5.7619101 -3.3037898 -3.3037861 -3.2772230 -3.2772221 -3.2565033 -3.2565009 -1.5157184 -1.5155430 -1.5095743 -1.5095519 -1.5088893 -1.5085214 -1.5054463 -1.5051938 -1.5033141 -1.5031703 -1.5025558 -1.5023429 -1.5019314 -1.5017852 -1.5016389 -1.5014551 -1.4991576 -1.4987897 -1.4971042 -1.4967306 -0.2698039 -0.2280872 -0.0664330 -0.0503171 0.2213813 0.2489742 0.3473639 0.4037083 0.4318313 0.4752748 0.4957220 0.5016085 0.5064748 0.5128010 0.5367005 0.5375755 0.5489253 0.5544978 0.7187590 0.7400695 0.7615999 0.7965064 0.8059500 0.8770482 0.9531820 0.9645548 1.1039069 1.1284633 1.2304955 1.2476320 1.2838416 1.3009572 1.3352535 1.4120939 1.4161440 1.4283481 1.4448158 1.4845370 1.4908045 1.5492986 1.5638525 1.6057516 1.6247038 1.6278850 1.6559263 1.6815222 1.6989499 1.7181894 1.7549225 1.7946570 1.8365873 1.8536294 1.8682654 1.9236517 1.9447634 1.9510694 1.9825675 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) : 0.1 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 15 713 4 allocate phsc 0.0 MB dimensions 713 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5178.101 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2842.879 Mflops Seclr4(Backtransform (CPU)) : 0.010 1232.795 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.11111 1041 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141201 -6.5141147 -6.5140725 -6.5140716 -6.5119902 -6.5119865 -6.5116752 -6.5116692 -6.5045744 -6.5045663 -6.5045384 -6.5045062 -5.7619087 -5.7619074 -3.3038394 -3.3038369 -3.2772185 -3.2772178 -3.2564993 -3.2564976 -1.5154969 -1.5152742 -1.5092268 -1.5091877 -1.5090387 -1.5086933 -1.5055715 -1.5053338 -1.5032392 -1.5031281 -1.5025914 -1.5023703 -1.5020868 -1.5018891 -1.5017558 -1.5015647 -1.4991690 -1.4987938 -1.4970913 -1.4967651 -0.2651156 -0.2235126 -0.0625293 -0.0465467 0.2255807 0.2531754 0.3512099 0.4064052 0.4295400 0.4716475 0.4923569 0.4993143 0.5073224 0.5145103 0.5339174 0.5364099 0.5488512 0.5557775 0.7117800 0.7270112 0.7494783 0.7861940 0.8062620 0.8803137 0.9214614 0.9336052 1.1035816 1.1290872 1.2260508 1.2510241 1.2904521 1.3032478 1.3154824 1.4045213 1.4170470 1.4291244 1.4513115 1.4812480 1.5044445 1.5477379 1.5664070 1.6029056 1.6164825 1.6435306 1.6677311 1.6952257 1.7079232 1.7112315 1.7711666 1.8016614 1.8393007 1.8468424 1.8867033 1.9387114 1.9472311 1.9685237 1.9831891 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) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6041.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6041.118 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2684.941 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.13333 1042 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141249 -6.5141222 -6.5140848 -6.5140770 -6.5119897 -6.5119874 -6.5116742 -6.5116695 -6.5045719 -6.5045644 -6.5045359 -6.5045066 -5.7619054 -5.7619041 -3.3038977 -3.3038961 -3.2772128 -3.2772120 -3.2564937 -3.2564926 -1.5151241 -1.5149696 -1.5092340 -1.5088853 -1.5088061 -1.5087019 -1.5057369 -1.5055013 -1.5031574 -1.5030369 -1.5025837 -1.5023982 -1.5022201 -1.5019983 -1.5018450 -1.5016097 -1.4991459 -1.4987809 -1.4970600 -1.4967829 -0.2593989 -0.2179397 -0.0577969 -0.0419839 0.2306456 0.2582307 0.3558095 0.4094739 0.4266514 0.4677053 0.4879570 0.4954752 0.5087281 0.5162293 0.5286965 0.5344682 0.5489520 0.5574678 0.6953843 0.7170758 0.7379291 0.7827965 0.8090234 0.8819845 0.8904782 0.9027842 1.1010946 1.1286183 1.2001946 1.2312041 1.2871234 1.3220442 1.3273314 1.3828146 1.4219271 1.4329494 1.4515344 1.4789997 1.5192774 1.5497685 1.5810635 1.5962241 1.6106446 1.6423988 1.6788124 1.6941347 1.7266318 1.7325162 1.7814535 1.8091196 1.8365600 1.8583684 1.8923724 1.9494486 1.9555383 1.9795067 1.9901953 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2819.023 Mflops Seclr4(Backtransform (CPU)) : 0.010 1213.250 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.15556 1043 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141297 -6.5141264 -6.5140920 -6.5140884 -6.5119911 -6.5119879 -6.5116734 -6.5116663 -6.5045745 -6.5045623 -6.5045340 -6.5045086 -5.7619016 -5.7619004 -3.3039641 -3.3039634 -3.2772065 -3.2772054 -3.2564882 -3.2564879 -1.5147275 -1.5145687 -1.5094167 -1.5090523 -1.5082972 -1.5082385 -1.5058677 -1.5056294 -1.5031542 -1.5030024 -1.5025400 -1.5024920 -1.5023262 -1.5021152 -1.5018707 -1.5016558 -1.4991453 -1.4987734 -1.4970272 -1.4967790 -0.2526632 -0.2113817 -0.0522629 -0.0366627 0.2365260 0.2640798 0.3610674 0.4126887 0.4230150 0.4632729 0.4824265 0.4900650 0.5097929 0.5176121 0.5222569 0.5308972 0.5492323 0.5593169 0.6787265 0.7011666 0.7343288 0.7831109 0.8124277 0.8567767 0.8693195 0.8907607 1.0947082 1.1253221 1.1755657 1.2096171 1.2600943 1.3323137 1.3498428 1.3694749 1.4259722 1.4361364 1.4586735 1.4811739 1.5188809 1.5482239 1.5885662 1.6035664 1.6178028 1.6430550 1.6890708 1.6906256 1.7349386 1.7640610 1.7901927 1.8164186 1.8398291 1.8724461 1.8971354 1.9538322 1.9669047 1.9813092 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.17778 1044 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141372 -6.5141343 -6.5141030 -6.5140986 -6.5119912 -6.5119877 -6.5116724 -6.5116655 -6.5045746 -6.5045609 -6.5045323 -6.5045086 -5.7618974 -5.7618963 -3.3040378 -3.3040371 -3.2771996 -3.2771985 -3.2564822 -3.2564819 -1.5143334 -1.5142081 -1.5096191 -1.5092483 -1.5077225 -1.5077199 -1.5060103 -1.5057821 -1.5032268 -1.5030573 -1.5026317 -1.5024846 -1.5023330 -1.5022349 -1.5018552 -1.5016591 -1.4991209 -1.4987534 -1.4970069 -1.4967727 -0.2449211 -0.2038556 -0.0459649 -0.0306278 0.2431546 0.2706384 0.3668266 0.4155971 0.4183404 0.4577957 0.4755378 0.4830216 0.5087801 0.5171248 0.5182273 0.5259206 0.5496023 0.5611040 0.6653476 0.6845547 0.7343305 0.7832774 0.8152159 0.8281249 0.8420129 0.8939760 1.0826730 1.1153809 1.1588812 1.1923716 1.2328007 1.3192924 1.3316418 1.3966159 1.4275779 1.4373528 1.4726209 1.4955264 1.5110579 1.5406531 1.5847792 1.6187298 1.6255443 1.6589121 1.6905458 1.7031792 1.7420783 1.7836772 1.7944257 1.8200690 1.8533058 1.8927834 1.9082173 1.9558712 1.9742315 1.9941767 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.12500 0.40909 0.20000 1045 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141451 -6.5141428 -6.5141152 -6.5141131 -6.5119892 -6.5119877 -6.5116712 -6.5116632 -6.5045725 -6.5045601 -6.5045271 -6.5045058 -5.7618930 -5.7618918 -3.3041171 -3.3041155 -3.2771917 -3.2771910 -3.2564752 -3.2564745 -1.5139463 -1.5138263 -1.5098275 -1.5094816 -1.5071821 -1.5071386 -1.5061510 -1.5059613 -1.5033546 -1.5031335 -1.5027809 -1.5025514 -1.5023050 -1.5022054 -1.5017450 -1.5016141 -1.4990780 -1.4986910 -1.4970208 -1.4967321 -0.2361888 -0.1953845 -0.0389527 -0.0239388 0.2504312 0.2777779 0.3727481 0.4121019 0.4171643 0.4502913 0.4678862 0.4750593 0.5045253 0.5150403 0.5166807 0.5216213 0.5499256 0.5626709 0.6558179 0.6709721 0.7347536 0.7778232 0.7982880 0.8220659 0.8225522 0.8973166 1.0651713 1.0976904 1.1517740 1.1786270 1.2084640 1.2924137 1.3131036 1.4062861 1.4284914 1.4409356 1.4766798 1.5110394 1.5255746 1.5354588 1.5877842 1.6149827 1.6326143 1.6784939 1.7055426 1.7106141 1.7642716 1.7805372 1.7955353 1.8246833 1.8799271 1.9119643 1.9295175 1.9578160 1.9820035 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.12500 0.40909 0.22222 1046 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141530 -6.5141512 -6.5141250 -6.5141219 -6.5119897 -6.5119877 -6.5116711 -6.5116622 -6.5045718 -6.5045589 -6.5045250 -6.5045056 -5.7618883 -5.7618872 -3.3041991 -3.3041979 -3.2771840 -3.2771839 -3.2564683 -3.2564677 -1.5135494 -1.5134389 -1.5100229 -1.5097019 -1.5066459 -1.5065728 -1.5062382 -1.5060913 -1.5035241 -1.5032939 -1.5029512 -1.5026997 -1.5022505 -1.5020830 -1.5016340 -1.5015279 -1.4990502 -1.4986870 -1.4969971 -1.4967363 -0.2264878 -0.1859987 -0.0312928 -0.0166775 0.2582030 0.2852932 0.3778172 0.4038211 0.4147067 0.4418636 0.4612789 0.4674175 0.4998118 0.5100920 0.5147922 0.5199579 0.5500951 0.5639120 0.6496891 0.6612391 0.7332666 0.7617537 0.7765357 0.8156999 0.8268442 0.8995222 1.0447159 1.0773307 1.1486931 1.1623881 1.1921853 1.2650350 1.2920052 1.3947635 1.4214308 1.4466928 1.4796505 1.5098350 1.5465221 1.5531395 1.5969409 1.6137344 1.6430134 1.6859524 1.7034020 1.7375624 1.7653389 1.7958915 1.8081124 1.8314390 1.8979461 1.9324301 1.9517058 1.9721515 1.9896841 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2982.592 Mflops Seclr4(Backtransform (CPU)) : 0.010 1184.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.24444 1047 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141660 -6.5141562 -6.5141357 -6.5141351 -6.5119932 -6.5119880 -6.5116703 -6.5116620 -6.5045719 -6.5045592 -6.5045233 -6.5045065 -5.7618835 -5.7618824 -3.3042832 -3.3042824 -3.2771761 -3.2771759 -3.2564618 -3.2564609 -1.5131432 -1.5130467 -1.5102319 -1.5099732 -1.5066007 -1.5063875 -1.5058880 -1.5058146 -1.5036997 -1.5035097 -1.5031817 -1.5028583 -1.5022380 -1.5020107 -1.5014805 -1.5013742 -1.4990275 -1.4986767 -1.4969754 -1.4966973 -0.2158460 -0.1757389 -0.0230762 -0.0089513 0.2662120 0.2928180 0.3779623 0.3939113 0.4074436 0.4365739 0.4564452 0.4612660 0.4955989 0.5039308 0.5125534 0.5181655 0.5500641 0.5647861 0.6461860 0.6550128 0.7256492 0.7414963 0.7635049 0.8166811 0.8320145 0.8995655 1.0242043 1.0581684 1.1384455 1.1485688 1.1833745 1.2400702 1.2714501 1.3731022 1.4073910 1.4537591 1.4806165 1.5063802 1.5457042 1.5788531 1.6040780 1.6426007 1.6582253 1.6894846 1.6962683 1.7393054 1.7719637 1.8131309 1.8377351 1.8522305 1.9025924 1.9389876 1.9779607 1.9908022 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.26667 1048 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141696 -6.5141594 -6.5141462 -6.5141429 -6.5119913 -6.5119860 -6.5116672 -6.5116597 -6.5045685 -6.5045554 -6.5045186 -6.5045043 -5.7618787 -5.7618776 -3.3043676 -3.3043665 -3.2771680 -3.2771678 -3.2564545 -3.2564535 -1.5127175 -1.5126473 -1.5104123 -1.5101819 -1.5067388 -1.5065067 -1.5052727 -1.5051921 -1.5038663 -1.5036772 -1.5033325 -1.5030133 -1.5021527 -1.5019303 -1.5012554 -1.5011295 -1.4989882 -1.4986523 -1.4968890 -1.4966706 -0.2042997 -0.1646593 -0.0144250 -0.0009051 0.2739512 0.2995952 0.3670219 0.3812933 0.4058643 0.4328137 0.4536490 0.4572502 0.4917473 0.4984092 0.5087670 0.5152808 0.5498406 0.5652703 0.6445579 0.6514809 0.7117341 0.7224598 0.7606103 0.8188441 0.8379368 0.8964434 1.0058060 1.0421339 1.1173470 1.1424395 1.1745885 1.2200913 1.2545167 1.3478132 1.3897128 1.4606815 1.4770274 1.5069310 1.5357874 1.5854516 1.6302936 1.6580894 1.6840607 1.6949821 1.6993201 1.7359926 1.7749950 1.8396473 1.8549230 1.8938030 1.9020896 1.9379608 1.9868099 1.9899847 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 94 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 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.28889 1049 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141759 -6.5141706 -6.5141585 -6.5141543 -6.5119946 -6.5119893 -6.5116680 -6.5116624 -6.5045693 -6.5045570 -6.5045159 -6.5045050 -5.7618740 -5.7618730 -3.3044516 -3.3044502 -3.2771614 -3.2771604 -3.2564478 -3.2564466 -1.5123831 -1.5123104 -1.5106750 -1.5104226 -1.5069227 -1.5067108 -1.5046841 -1.5046064 -1.5040785 -1.5038904 -1.5035006 -1.5031997 -1.5021205 -1.5019278 -1.5010307 -1.5009393 -1.4989831 -1.4986108 -1.4969112 -1.4966763 -0.1918980 -0.1528357 -0.0055095 0.0072673 0.2802274 0.3038644 0.3515724 0.3659204 0.4103835 0.4284051 0.4512415 0.4561869 0.4879051 0.4935612 0.5035509 0.5112421 0.5494419 0.5653505 0.6441863 0.6497546 0.6974498 0.7065533 0.7624819 0.8192845 0.8447899 0.8897773 0.9908903 1.0299618 1.0976394 1.1320989 1.1615651 1.2067418 1.2435350 1.3216506 1.3713477 1.4579985 1.4749043 1.5113711 1.5274654 1.5872487 1.6457244 1.6558114 1.6833772 1.7142721 1.7337793 1.7522591 1.7774601 1.8470964 1.8867300 1.8981284 1.9204359 1.9507065 1.9792592 1.9875095 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 93 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 1172.032 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.31111 1050 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141892 -6.5141794 -6.5141685 -6.5141646 -6.5119939 -6.5119892 -6.5116687 -6.5116615 -6.5045695 -6.5045560 -6.5045135 -6.5045047 -5.7618694 -5.7618685 -3.3045329 -3.3045312 -3.2771540 -3.2771529 -3.2564413 -3.2564399 -1.5120795 -1.5120297 -1.5108579 -1.5106220 -1.5071074 -1.5069013 -1.5043077 -1.5040999 -1.5040760 -1.5040549 -1.5036388 -1.5033931 -1.5020769 -1.5018902 -1.5007771 -1.5007175 -1.4989456 -1.4985920 -1.4968895 -1.4966785 -0.1787060 -0.1403712 0.0034366 0.0153135 0.2819357 0.3024301 0.3392554 0.3539346 0.4154564 0.4235774 0.4487274 0.4568021 0.4834811 0.4891406 0.4979490 0.5065796 0.5489118 0.5650199 0.6446191 0.6490770 0.6858184 0.6945168 0.7660060 0.8166383 0.8520046 0.8808387 0.9800379 1.0211206 1.0811507 1.1167460 1.1458785 1.1972785 1.2391116 1.2956695 1.3550226 1.4397980 1.4816342 1.5182883 1.5207366 1.5891795 1.6342746 1.6610967 1.6848521 1.7267443 1.7683630 1.7777887 1.7985323 1.8477203 1.8943620 1.9003224 1.9356509 1.9613197 1.9780863 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 705 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 705 4 allocate phsc 0.0 MB dimensions 705 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5840.044 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5840.044 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2748.256 Mflops Seclr4(Backtransform (CPU)) : 0.010 1168.009 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.33333 1051 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141927 -6.5141854 -6.5141715 -6.5141705 -6.5119928 -6.5119867 -6.5116642 -6.5116602 -6.5045675 -6.5045550 -6.5045104 -6.5044997 -5.7618650 -5.7618641 -3.3046087 -3.3046066 -3.2771463 -3.2771459 -3.2564346 -3.2564333 -1.5118021 -1.5117211 -1.5109965 -1.5107680 -1.5072325 -1.5070467 -1.5044163 -1.5042541 -1.5039474 -1.5037327 -1.5033306 -1.5032618 -1.5020209 -1.5018203 -1.5004869 -1.5004415 -1.4988966 -1.4985735 -1.4968622 -1.4966396 -0.1648104 -0.1274128 0.0120822 0.0229138 0.2745765 0.2940204 0.3334030 0.3506742 0.4179486 0.4190180 0.4474840 0.4569682 0.4777802 0.4851423 0.4935295 0.5023010 0.5482747 0.5642777 0.6455012 0.6489228 0.6774654 0.6863790 0.7698313 0.8105896 0.8560244 0.8746891 0.9728995 1.0144254 1.0679305 1.0985168 1.1314379 1.1875268 1.2398221 1.2702016 1.3428811 1.4174746 1.4886711 1.5108917 1.5282611 1.5927276 1.6181161 1.6657077 1.6903889 1.7335950 1.7755271 1.8153260 1.8374606 1.8440073 1.8944712 1.8996151 1.9394832 1.9676399 1.9853257 1.9978838 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 703 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 703 4 allocate phsc 0.0 MB dimensions 703 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 93 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5790.482 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5790.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2724.933 Mflops Seclr4(Backtransform (CPU)) : 0.010 1149.036 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.40909 0.35556 1052 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141982 -6.5141959 -6.5141782 -6.5141747 -6.5119907 -6.5119879 -6.5116628 -6.5116600 -6.5045664 -6.5045545 -6.5045078 -6.5044983 -5.7618610 -5.7618602 -3.3046787 -3.3046769 -3.2771397 -3.2771396 -3.2564287 -3.2564274 -1.5116546 -1.5114793 -1.5110939 -1.5108848 -1.5073515 -1.5071923 -1.5045653 -1.5044228 -1.5040570 -1.5038527 -1.5028152 -1.5027888 -1.5019677 -1.5017639 -1.5002443 -1.5001899 -1.4988605 -1.4985633 -1.4968369 -1.4966339 -0.1503335 -0.1141755 0.0199575 0.0296978 0.2605173 0.2799446 0.3348455 0.3527028 0.4142734 0.4167796 0.4484073 0.4556528 0.4718598 0.4816095 0.4908649 0.4993527 0.5475526 0.5631486 0.6465380 0.6490573 0.6719733 0.6817121 0.7727357 0.8017223 0.8514081 0.8786846 0.9681386 1.0095419 1.0560829 1.0800711 1.1217627 1.1754759 1.2433503 1.2455587 1.3359837 1.3945726 1.4925143 1.4998251 1.5386002 1.5983582 1.6042584 1.6699471 1.6970166 1.7380219 1.7760220 1.8325455 1.8477716 1.8715821 1.8978041 1.9021560 1.9453431 1.9611447 1.9980456 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 704 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 704 4 allocate phsc 0.0 MB dimensions 704 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.818 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 3876.818 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2022.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 1139.917 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.40909 0.37778 1053 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142063 -6.5142026 -6.5141910 -6.5141858 -6.5119909 -6.5119872 -6.5116613 -6.5116602 -6.5045664 -6.5045548 -6.5045059 -6.5044965 -5.7618573 -5.7618567 -3.3047414 -3.3047408 -3.2771338 -3.2771330 -3.2564237 -3.2564222 -1.5116328 -1.5112891 -1.5112309 -1.5109212 -1.5074991 -1.5073629 -1.5047128 -1.5046026 -1.5041957 -1.5040280 -1.5024022 -1.5023312 -1.5019272 -1.5017365 -1.5000160 -1.4999270 -1.4988023 -1.4985514 -1.4968191 -1.4966412 -0.1354455 -0.1009809 0.0264292 0.0353056 0.2454229 0.2637168 0.3396713 0.3547853 0.4111749 0.4115886 0.4499526 0.4529010 0.4682137 0.4784194 0.4896807 0.4979466 0.5468015 0.5616874 0.6474993 0.6495366 0.6685752 0.6798055 0.7731004 0.7913322 0.8457380 0.8871081 0.9640846 1.0068464 1.0436520 1.0634589 1.1188500 1.1613464 1.2206409 1.2489440 1.3339912 1.3729475 1.4828626 1.4959677 1.5492476 1.5960789 1.6056482 1.6746417 1.7023589 1.7381125 1.7770373 1.8244046 1.8564850 1.8772259 1.9087962 1.9201747 1.9500823 1.9671250 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)) : 0.090 3860.321 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 1930.161 Mflops Seclr4(Backtransform (CPU)) : 0.010 1136.681 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.40909 0.40000 1054 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142107 -6.5142083 -6.5141990 -6.5141923 -6.5119899 -6.5119869 -6.5116601 -6.5116591 -6.5045669 -6.5045550 -6.5045044 -6.5044932 -5.7618541 -5.7618537 -3.3047959 -3.3047957 -3.2771287 -3.2771279 -3.2564189 -3.2564179 -1.5116715 -1.5114210 -1.5110444 -1.5108144 -1.5075926 -1.5074580 -1.5048290 -1.5047568 -1.5043038 -1.5041569 -1.5021104 -1.5020296 -1.5018057 -1.5016672 -1.4997610 -1.4996945 -1.4987639 -1.4985523 -1.4967834 -1.4966447 -0.1203910 -0.0883222 0.0307964 0.0394401 0.2321304 0.2483821 0.3438783 0.3546312 0.4047907 0.4109929 0.4471851 0.4526338 0.4675440 0.4755653 0.4896981 0.4976417 0.5461092 0.5599691 0.6483266 0.6503487 0.6666237 0.6797940 0.7695145 0.7810672 0.8443460 0.8955685 0.9601427 1.0041834 1.0321845 1.0509986 1.1207568 1.1475336 1.1966835 1.2536008 1.3352700 1.3547141 1.4682441 1.4908003 1.5595331 1.5959062 1.6135574 1.6793629 1.7051184 1.7323941 1.7808931 1.8179920 1.8526367 1.8740817 1.9105562 1.9300062 1.9588353 1.9931741 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 697 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 697 4 allocate phsc 0.0 MB dimensions 697 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5643.481 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5643.481 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2821.741 Mflops Seclr4(Backtransform (CPU)) : 0.010 1117.361 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.42222 1055 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142142 -6.5142120 -6.5141985 -6.5141961 -6.5119852 -6.5119830 -6.5116568 -6.5116560 -6.5045664 -6.5045503 -6.5045018 -6.5044887 -5.7618514 -5.7618512 -3.3048407 -3.3048399 -3.2771235 -3.2771233 -3.2564147 -3.2564138 -1.5116939 -1.5115063 -1.5109097 -1.5106986 -1.5076248 -1.5074778 -1.5049186 -1.5048005 -1.5043518 -1.5042203 -1.5019516 -1.5018057 -1.5015421 -1.5014935 -1.4995551 -1.4995112 -1.4987035 -1.4985075 -1.4966956 -1.4966467 -0.1055302 -0.0769688 0.0327492 0.0417931 0.2217725 0.2356142 0.3445444 0.3525867 0.4002286 0.4127466 0.4431620 0.4530777 0.4679583 0.4732369 0.4905939 0.4979633 0.5456193 0.5580865 0.6491333 0.6512708 0.6656593 0.6808529 0.7627020 0.7719107 0.8477769 0.9022419 0.9571039 0.9967667 1.0236185 1.0474142 1.1185003 1.1421542 1.1735260 1.2553515 1.3350383 1.3452640 1.4544006 1.4809897 1.5692647 1.6030199 1.6210008 1.6832091 1.7041353 1.7234582 1.7869258 1.8139546 1.8438320 1.8753281 1.9027123 1.9320291 1.9684821 1.9942388 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 5.3 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 696 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 696 4 allocate phsc 0.0 MB dimensions 696 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.226 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6743.071 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.150 2996.920 Mflops Seclr4(Backtransform (CPU)) : 0.010 1114.157 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.44444 1056 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142194 -6.5142128 -6.5142029 -6.5142006 -6.5119852 -6.5119813 -6.5116553 -6.5116551 -6.5045675 -6.5045504 -6.5045010 -6.5044868 -5.7618494 -5.7618492 -3.3048751 -3.3048747 -3.2771201 -3.2771201 -3.2564119 -3.2564109 -1.5117425 -1.5116098 -1.5108135 -1.5106057 -1.5076347 -1.5075055 -1.5050014 -1.5048871 -1.5044552 -1.5042686 -1.5019374 -1.5017569 -1.5013110 -1.5012913 -1.4994139 -1.4993677 -1.4986678 -1.4985010 -1.4966773 -1.4966492 -0.0914075 -0.0680765 0.0329122 0.0420529 0.2145509 0.2263013 0.3416359 0.3493112 0.3995073 0.4150065 0.4402429 0.4535253 0.4672071 0.4720818 0.4917500 0.4986500 0.5454700 0.5561681 0.6498908 0.6521028 0.6653388 0.6823072 0.7556955 0.7636963 0.8544473 0.9056763 0.9559729 0.9859407 1.0165628 1.0539889 1.1074803 1.1481011 1.1525176 1.2520800 1.3312637 1.3468981 1.4432720 1.4687777 1.5784230 1.6145826 1.6266084 1.6854963 1.6969701 1.7171568 1.7925590 1.8119275 1.8362013 1.8769239 1.8953966 1.9326937 1.9676368 1.9900190 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) : 0.1 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 15 699 4 allocate phsc 0.0 MB dimensions 699 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5692.202 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5692.202 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2846.101 Mflops Seclr4(Backtransform (CPU)) : 0.010 1123.782 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.46667 1057 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142226 -6.5142173 -6.5142094 -6.5142047 -6.5119848 -6.5119835 -6.5116560 -6.5116555 -6.5045680 -6.5045531 -6.5044994 -6.5044890 -5.7618481 -5.7618480 -3.3048994 -3.3048982 -3.2771183 -3.2771180 -3.2564101 -3.2564097 -1.5117980 -1.5116672 -1.5107441 -1.5105763 -1.5076779 -1.5075883 -1.5050634 -1.5049622 -1.5044987 -1.5043702 -1.5019582 -1.5017855 -1.5011698 -1.5011464 -1.4993290 -1.4992847 -1.4986466 -1.4985487 -1.4966650 -1.4966596 -0.0788474 -0.0631350 0.0327320 0.0403714 0.2101218 0.2206063 0.3382082 0.3452436 0.4016820 0.4160012 0.4389082 0.4543474 0.4650957 0.4719744 0.4925846 0.4994605 0.5456974 0.5544293 0.6504842 0.6527313 0.6653726 0.6835919 0.7509346 0.7566976 0.8621079 0.9054385 0.9571974 0.9756007 1.0121660 1.0657070 1.0966374 1.1311037 1.1591428 1.2448894 1.3318740 1.3490551 1.4367958 1.4567353 1.5862696 1.6279675 1.6295527 1.6825833 1.6886479 1.7151110 1.7957273 1.8111676 1.8327241 1.8733308 1.8963748 1.9295541 1.9636804 1.9869314 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)) : 0.160 2870.601 Mflops Seclr4(Backtransform (CPU)) : 0.010 1130.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.40909 0.48889 1058 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5142265 -6.5142214 -6.5142131 -6.5142073 -6.5119885 -6.5119831 -6.5116571 -6.5116555 -6.5045680 -6.5045539 -6.5045011 -6.5044880 -5.7618474 -5.7618474 -3.3049116 -3.3049107 -3.2771173 -3.2771169 -3.2564093 -3.2564087 -1.5118288 -1.5117584 -1.5107178 -1.5105501 -1.5077280 -1.5076493 -1.5050895 -1.5050145 -1.5045329 -1.5044121 -1.5019527 -1.5017822 -1.5011021 -1.5010798 -1.4992810 -1.4992641 -1.4986510 -1.4985484 -1.4966807 -1.4966547 -0.0690600 -0.0633858 0.0333691 0.0379483 0.2080398 0.2180405 0.3362373 0.3423544 0.4041221 0.4156164 0.4387012 0.4553369 0.4631795 0.4720334 0.4929630 0.5000188 0.5460507 0.5532870 0.6508100 0.6530730 0.6654911 0.6843174 0.7494574 0.7518018 0.8677540 0.9034800 0.9606812 0.9673789 1.0105426 1.0773678 1.0899903 1.1159254 1.1660344 1.2386991 1.3345582 1.3492498 1.4356371 1.4477604 1.5911213 1.6302664 1.6397909 1.6714691 1.6886078 1.7146066 1.7965386 1.8108979 1.8325605 1.8690253 1.9008757 1.9249517 1.9613896 1.9845803 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 99 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 1237.126 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.00000 1059 MATRIX SIZE 707 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -6.5140973 -6.5140918 -6.5140467 -6.5140448 -6.5119914 -6.5119869 -6.5116744 -6.5116724 -6.5045771 -6.5045760 -6.5045295 -6.5045117 -5.7619163 -5.7619156 -3.3036962 -3.3036942 -3.2772319 -3.2772310 -3.2565115 -3.2565088 -1.5161474 -1.5160423 -1.5101870 -1.5101730 -1.5084630 -1.5082920 -1.5051415 -1.5049970 -1.5034755 -1.5034153 -1.5024940 -1.5023972 -1.5016225 -1.5015277 -1.5014819 -1.5013688 -1.4991430 -1.4989450 -1.4970360 -1.4969041 -0.2689004 -0.2478866 -0.0688808 -0.0604533 0.2200581 0.2346223 0.3548087 0.3861917 0.4481238 0.4734603 0.4987424 0.5011156 0.5084142 0.5110678 0.5365019 0.5386069 0.5497887 0.5519875 0.7238936 0.7425368 0.8103193 0.8234875 0.8472574 0.8483311 1.0359496 1.0401386 1.1019890 1.1149586 1.1583593 1.1696274 1.3286100 1.3456138 1.4015398 1.4106512 1.4260325 1.4280039 1.4423216 1.4777910 1.5022030 1.5187904 1.5761432 1.5886646 1.5963413 1.6180475 1.6344067 1.6441783 1.7130115 1.7486077 1.7649389 1.7838803 1.7974265 1.8255378 1.8559511 1.9002778 1.9044789 1.9487546 1.9647174 1.9956740 1.9998843 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2807.145 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.02222 1060 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141027 -6.5140954 -6.5140504 -6.5140491 -6.5119914 -6.5119849 -6.5116753 -6.5116717 -6.5045767 -6.5045742 -6.5045305 -6.5045107 -5.7619160 -5.7619153 -3.3037033 -3.3037004 -3.2772315 -3.2772304 -3.2565119 -3.2565078 -1.5161438 -1.5160449 -1.5101773 -1.5101634 -1.5085242 -1.5083388 -1.5051831 -1.5050457 -1.5034647 -1.5033767 -1.5024785 -1.5023780 -1.5016300 -1.5016182 -1.5015066 -1.5013875 -1.4991097 -1.4989417 -1.4970634 -1.4968690 -0.2683795 -0.2473716 -0.0684443 -0.0600235 0.2205338 0.2350973 0.3552330 0.3865573 0.4477952 0.4729118 0.4989020 0.5013211 0.5081348 0.5108054 0.5366894 0.5387244 0.5497471 0.5519461 0.7239660 0.7425710 0.8086243 0.8203256 0.8400091 0.8514076 1.0293122 1.0336541 1.1025922 1.1153418 1.1648510 1.1762439 1.3306339 1.3442230 1.4005233 1.4045840 1.4187909 1.4261585 1.4409804 1.4814629 1.5085027 1.5278381 1.5647385 1.5872820 1.6050409 1.6156474 1.6344739 1.6504337 1.7145488 1.7398712 1.7612722 1.7842998 1.7999371 1.8403391 1.8562008 1.8939552 1.9049132 1.9446157 1.9709771 1.9990843 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 97 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 1215.565 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.04444 1061 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141022 -6.5140979 -6.5140521 -6.5140509 -6.5119890 -6.5119849 -6.5116750 -6.5116706 -6.5045753 -6.5045729 -6.5045279 -6.5045110 -5.7619150 -5.7619142 -3.3037200 -3.3037182 -3.2772294 -3.2772289 -3.2565091 -3.2565066 -1.5160379 -1.5159446 -1.5100403 -1.5100290 -1.5085500 -1.5084106 -1.5052185 -1.5051073 -1.5034121 -1.5033508 -1.5024807 -1.5023725 -1.5017065 -1.5016008 -1.5014808 -1.5014171 -1.4991098 -1.4988976 -1.4970520 -1.4968444 -0.2668175 -0.2458272 -0.0671360 -0.0587369 0.2219579 0.2365201 0.3565018 0.3876513 0.4468343 0.4713684 0.4991860 0.5016720 0.5075601 0.5102498 0.5371446 0.5389509 0.5496318 0.5518609 0.7241273 0.7425041 0.7992110 0.8157119 0.8271382 0.8537851 1.0114023 1.0162047 1.1038886 1.1162786 1.1827873 1.1942937 1.3299972 1.3332699 1.3904022 1.4054468 1.4112038 1.4238289 1.4410471 1.4805758 1.5129315 1.5413237 1.5715452 1.5826599 1.6000079 1.6271737 1.6338385 1.6550904 1.7206038 1.7292900 1.7514045 1.7820836 1.8211966 1.8415255 1.8722140 1.8812728 1.9088052 1.9444964 1.9821581 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 3007.868 Mflops Seclr4(Backtransform (CPU)) : 0.010 1242.013 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.06667 1062 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141089 -6.5141052 -6.5140586 -6.5140548 -6.5119895 -6.5119860 -6.5116764 -6.5116722 -6.5045750 -6.5045724 -6.5045296 -6.5045136 -5.7619135 -5.7619127 -3.3037495 -3.3037478 -3.2772270 -3.2772263 -3.2565071 -3.2565046 -1.5158805 -1.5158378 -1.5098501 -1.5098163 -1.5086761 -1.5084971 -1.5053194 -1.5051896 -1.5033762 -1.5033107 -1.5025025 -1.5023687 -1.5018540 -1.5017120 -1.5015405 -1.5014758 -1.4991516 -1.4989078 -1.4970437 -1.4968422 -0.2642167 -0.2432561 -0.0649624 -0.0565998 0.2243195 0.2388785 0.3585954 0.3894388 0.4452807 0.4690532 0.4988195 0.5014856 0.5072319 0.5100812 0.5375567 0.5388924 0.5494592 0.5518349 0.7240884 0.7416021 0.7819280 0.8034671 0.8205992 0.8562342 0.9860477 0.9914292 1.1051965 1.1174041 1.2085398 1.2195711 1.3092089 1.3168700 1.3780497 1.4111067 1.4181700 1.4240529 1.4430929 1.4766510 1.5041417 1.5474682 1.5809110 1.5957502 1.6032137 1.6273624 1.6331897 1.6612715 1.7142913 1.7315917 1.7510540 1.7909165 1.8261246 1.8472026 1.8609173 1.8949599 1.9252218 1.9519003 1.9941877 1.9967733 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.08889 1063 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141161 -6.5141102 -6.5140675 -6.5140622 -6.5119891 -6.5119865 -6.5116753 -6.5116725 -6.5045731 -6.5045717 -6.5045301 -6.5045138 -5.7619112 -5.7619104 -3.3037894 -3.3037879 -3.2772233 -3.2772226 -3.2565032 -3.2565017 -1.5156889 -1.5156560 -1.5096016 -1.5095625 -1.5088300 -1.5086300 -1.5054077 -1.5052741 -1.5033134 -1.5032518 -1.5024981 -1.5023675 -1.5019526 -1.5017935 -1.5016526 -1.5015312 -1.4991348 -1.4988937 -1.4970388 -1.4968398 -0.2605803 -0.2396624 -0.0619332 -0.0536225 0.2276013 0.2421542 0.3614846 0.3918734 0.4431922 0.4661897 0.4970036 0.5001560 0.5076619 0.5109762 0.5373736 0.5380298 0.5493272 0.5520881 0.7228460 0.7375183 0.7634173 0.7844562 0.8216555 0.8590945 0.9564592 0.9623468 1.1061344 1.1184173 1.2347677 1.2438858 1.2871564 1.2969455 1.3601613 1.4044089 1.4240793 1.4382437 1.4482125 1.4800183 1.4998761 1.5462014 1.5728919 1.6020703 1.6082344 1.6330652 1.6473470 1.6733516 1.7093874 1.7249563 1.7639209 1.8000496 1.8304523 1.8411927 1.8660598 1.9086678 1.9506887 1.9587149 1.9891326 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5990.424 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5990.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 2662.411 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.11111 1064 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141169 -6.5141155 -6.5140730 -6.5140695 -6.5119888 -6.5119875 -6.5116724 -6.5116705 -6.5045705 -6.5045664 -6.5045300 -6.5045137 -5.7619084 -5.7619077 -3.3038382 -3.3038376 -3.2772182 -3.2772176 -3.2564984 -3.2564976 -1.5154121 -1.5153260 -1.5092267 -1.5091833 -1.5089662 -1.5087681 -1.5055017 -1.5053691 -1.5032053 -1.5031379 -1.5025012 -1.5023787 -1.5020586 -1.5019432 -1.5017291 -1.5015873 -1.4990643 -1.4988822 -1.4970150 -1.4968120 -0.2559137 -0.2350520 -0.0580634 -0.0498218 0.2317766 0.2463176 0.3651163 0.3948704 0.4406082 0.4629188 0.4938268 0.4974229 0.5089275 0.5125976 0.5351818 0.5365623 0.5493710 0.5527985 0.7164238 0.7271655 0.7493970 0.7708536 0.8242224 0.8623913 0.9248466 0.9311287 1.1062370 1.1189447 1.2314288 1.2443649 1.2947962 1.3022604 1.3366305 1.3838764 1.4302789 1.4451260 1.4574881 1.4914934 1.5032192 1.5462807 1.5672071 1.5931939 1.6064258 1.6365145 1.6725519 1.6950772 1.7102270 1.7186435 1.7723177 1.8040800 1.8376893 1.8458515 1.8802449 1.9176771 1.9581636 1.9756547 1.9854467 1.9979500 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 97 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5199.919 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 2854.858 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.13333 1065 MATRIX SIZE 714 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141237 -6.5141223 -6.5140853 -6.5140808 -6.5119918 -6.5119879 -6.5116729 -6.5116710 -6.5045721 -6.5045659 -6.5045293 -6.5045150 -5.7619051 -5.7619044 -3.3038972 -3.3038970 -3.2772127 -3.2772122 -3.2564937 -3.2564930 -1.5150768 -1.5150062 -1.5091672 -1.5089780 -1.5088007 -1.5087494 -1.5056824 -1.5055497 -1.5031339 -1.5030846 -1.5025430 -1.5024728 -1.5021744 -1.5020470 -1.5018168 -1.5016665 -1.4990585 -1.4988832 -1.4970019 -1.4968441 -0.2502247 -0.2294341 -0.0533744 -0.0452213 0.2368068 0.2513265 0.3694032 0.3982741 0.4375407 0.4592812 0.4895403 0.4933810 0.5105107 0.5143432 0.5307898 0.5338422 0.5496856 0.5539115 0.7009926 0.7126101 0.7422953 0.7664672 0.8275327 0.8658027 0.8928228 0.8994852 1.1045859 1.1182471 1.2062669 1.2221958 1.3076722 1.3253200 1.3308742 1.3591491 1.4335064 1.4482892 1.4662344 1.4915318 1.5088474 1.5475402 1.5773001 1.5883445 1.6088245 1.6347802 1.6799189 1.6972832 1.7264993 1.7365882 1.7778777 1.8077353 1.8446863 1.8618331 1.8888532 1.9286824 1.9604740 1.9746098 1.9896839 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 712 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 712 4 allocate phsc 0.0 MB dimensions 712 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 96 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6015.735 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6015.735 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 2092.430 Mflops Seclr4(Backtransform (CPU)) : 0.010 1216.666 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.15556 1066 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141292 -6.5141282 -6.5140918 -6.5140915 -6.5119908 -6.5119877 -6.5116735 -6.5116692 -6.5045713 -6.5045645 -6.5045282 -6.5045141 -5.7619013 -5.7619006 -3.3039641 -3.3039636 -3.2772064 -3.2772059 -3.2564878 -3.2564875 -1.5147123 -1.5146245 -1.5093318 -1.5091510 -1.5082933 -1.5082783 -1.5058164 -1.5056880 -1.5031245 -1.5030474 -1.5025523 -1.5024978 -1.5022705 -1.5021727 -1.5018311 -1.5017146 -1.4990266 -1.4988555 -1.4969831 -1.4968425 -0.2435230 -0.2228202 -0.0478947 -0.0398525 0.2426402 0.2571233 0.3742036 0.4017997 0.4339753 0.4552260 0.4840956 0.4879177 0.5117390 0.5157637 0.5248792 0.5294229 0.5502185 0.5552250 0.6839803 0.6952450 0.7410035 0.7665241 0.8311796 0.8600237 0.8652331 0.8743686 1.0995055 1.1147394 1.1816897 1.1991516 1.2798089 1.3245849 1.3498894 1.3649034 1.4356146 1.4526964 1.4767744 1.4859795 1.5049711 1.5478857 1.5829996 1.6007255 1.6192018 1.6357665 1.6805588 1.6916201 1.7394437 1.7634226 1.7913730 1.8153573 1.8514492 1.8731088 1.8955114 1.9384120 1.9705034 1.9793947 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.616 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) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.17778 1067 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141360 -6.5141353 -6.5141045 -6.5141039 -6.5119907 -6.5119894 -6.5116719 -6.5116677 -6.5045700 -6.5045642 -6.5045271 -6.5045132 -5.7618972 -5.7618966 -3.3040380 -3.3040373 -3.2771995 -3.2771988 -3.2564817 -3.2564816 -1.5143219 -1.5142611 -1.5095474 -1.5093723 -1.5077458 -1.5077277 -1.5059473 -1.5058400 -1.5031915 -1.5030965 -1.5025731 -1.5025168 -1.5023292 -1.5022655 -1.5018124 -1.5016998 -1.4990045 -1.4988336 -1.4969926 -1.4968334 -0.2358223 -0.2152261 -0.0416640 -0.0337583 0.2492029 0.2636248 0.3792390 0.4048068 0.4299310 0.4505599 0.4772308 0.4807352 0.5111327 0.5160658 0.5194717 0.5239811 0.5508152 0.5565331 0.6697663 0.6793342 0.7416424 0.7673255 0.8281730 0.8370699 0.8391729 0.8759038 1.0889526 1.1056411 1.1635248 1.1809887 1.2515800 1.2967620 1.3506512 1.3861323 1.4393595 1.4591491 1.4819095 1.4980304 1.5025683 1.5460362 1.5780678 1.6032577 1.6297933 1.6561631 1.6895567 1.6917176 1.7499319 1.7780210 1.7995528 1.8257218 1.8645316 1.8901352 1.9033421 1.9462662 1.9762840 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5940.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5940.014 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.170 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= 0.12500 0.45455 0.20000 1068 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141444 -6.5141430 -6.5141149 -6.5141132 -6.5119897 -6.5119882 -6.5116696 -6.5116638 -6.5045679 -6.5045619 -6.5045238 -6.5045131 -5.7618927 -5.7618921 -3.3041166 -3.3041157 -3.2771918 -3.2771912 -3.2564753 -3.2564747 -1.5139250 -1.5138509 -1.5097449 -1.5095675 -1.5071852 -1.5071538 -1.5060835 -1.5060039 -1.5033162 -1.5031985 -1.5027206 -1.5026024 -1.5022770 -1.5022280 -1.5017484 -1.5016230 -1.4989895 -1.4988080 -1.4969054 -1.4968081 -0.2271399 -0.2066727 -0.0347342 -0.0269968 0.2563856 0.2707059 0.3838826 0.4057480 0.4257267 0.4451167 0.4690422 0.4719749 0.5068302 0.5128696 0.5174740 0.5203613 0.5513393 0.5577006 0.6593550 0.6669248 0.7420014 0.7653979 0.8031572 0.8144353 0.8411648 0.8795568 1.0725870 1.0897656 1.1534457 1.1683169 1.2251983 1.2684700 1.3362782 1.3852235 1.4433534 1.4647679 1.4827163 1.5151711 1.5269093 1.5418018 1.5749623 1.5951443 1.6388273 1.6712275 1.7017386 1.7089129 1.7694257 1.7807120 1.7963483 1.8316246 1.8889043 1.9134280 1.9219659 1.9550342 1.9788914 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 95 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2932.465 Mflops Seclr4(Backtransform (CPU)) : 0.010 1183.785 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.22222 1069 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141520 -6.5141501 -6.5141216 -6.5141211 -6.5119888 -6.5119880 -6.5116683 -6.5116623 -6.5045667 -6.5045601 -6.5045206 -6.5045119 -5.7618880 -5.7618874 -3.3041982 -3.3041978 -3.2771837 -3.2771836 -3.2564682 -3.2564678 -1.5135223 -1.5134426 -1.5099272 -1.5097716 -1.5066025 -1.5065583 -1.5061792 -1.5060951 -1.5034825 -1.5033559 -1.5028815 -1.5027516 -1.5021950 -1.5021019 -1.5016410 -1.5015095 -1.4989631 -1.4987963 -1.4968787 -1.4967954 -0.2174989 -0.1971871 -0.0271759 -0.0196452 0.2640200 0.2781718 0.3863920 0.4018683 0.4218801 0.4400589 0.4609505 0.4625585 0.5014994 0.5068776 0.5163399 0.5189434 0.5516961 0.5586485 0.6524913 0.6583129 0.7391033 0.7551411 0.7829842 0.8021017 0.8453471 0.8825083 1.0528883 1.0704474 1.1474850 1.1576963 1.2031693 1.2419958 1.3153066 1.3682171 1.4406651 1.4688516 1.4839003 1.5210328 1.5426321 1.5618165 1.5803914 1.5973834 1.6480737 1.6751097 1.7050219 1.7299630 1.7820801 1.7930749 1.8056552 1.8370126 1.9035809 1.9392027 1.9549031 1.9666158 1.9842245 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 707 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 707 4 allocate phsc 0.0 MB dimensions 707 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5889.887 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 5048.475 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2944.944 Mflops Seclr4(Backtransform (CPU)) : 0.010 1174.645 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.24444 1070 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141612 -6.5141581 -6.5141331 -6.5141321 -6.5119896 -6.5119872 -6.5116677 -6.5116630 -6.5045672 -6.5045590 -6.5045152 -6.5045117 -5.7618832 -5.7618827 -3.3042827 -3.3042822 -3.2771760 -3.2771758 -3.2564611 -3.2564606 -1.5131426 -1.5130745 -1.5101323 -1.5100151 -1.5065284 -1.5064264 -1.5058289 -1.5058044 -1.5036604 -1.5035445 -1.5030636 -1.5029120 -1.5021308 -1.5020124 -1.5014793 -1.5013826 -1.4989370 -1.4987312 -1.4968667 -1.4967859 -0.2069294 -0.1868059 -0.0190845 -0.0118087 0.2718172 0.2856771 0.3825468 0.3920758 0.4191320 0.4384245 0.4538641 0.4545804 0.4967281 0.5009828 0.5142267 0.5170555 0.5518626 0.5593607 0.6484416 0.6529591 0.7287630 0.7374366 0.7734937 0.8006232 0.8491253 0.8838280 1.0330276 1.0515827 1.1382511 1.1465267 1.1880557 1.2192611 1.2931067 1.3453290 1.4296949 1.4677874 1.4851155 1.5180024 1.5397684 1.5853504 1.5979174 1.6238735 1.6630601 1.6770956 1.7009665 1.7335634 1.7827248 1.8140155 1.8433323 1.8494320 1.9114039 1.9540211 1.9736245 1.9881232 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 711 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 711 4 allocate phsc 0.0 MB dimensions 711 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 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) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.26667 1071 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141712 -6.5141646 -6.5141475 -6.5141457 -6.5119926 -6.5119908 -6.5116677 -6.5116649 -6.5045673 -6.5045625 -6.5045151 -6.5045126 -5.7618785 -5.7618780 -3.3043682 -3.3043671 -3.2771690 -3.2771682 -3.2564548 -3.2564539 -1.5127501 -1.5126937 -1.5104004 -1.5102706 -1.5067175 -1.5065751 -1.5052697 -1.5052544 -1.5038671 -1.5037696 -1.5032849 -1.5031104 -1.5020942 -1.5020197 -1.5012960 -1.5011759 -1.4989322 -1.4987275 -1.4968761 -1.4967845 -0.1954711 -0.1755776 -0.0105886 -0.0036265 0.2792072 0.2925339 0.3702107 0.3778834 0.4203473 0.4384739 0.4479514 0.4502031 0.4924726 0.4958020 0.5106061 0.5139250 0.5518339 0.5598460 0.6464200 0.6500346 0.7134108 0.7189833 0.7728558 0.8033788 0.8520085 0.8826146 1.0153727 1.0356136 1.1207347 1.1356022 1.1777103 1.2025798 1.2729293 1.3213302 1.4121674 1.4572044 1.4883046 1.5166247 1.5385562 1.5912056 1.6235505 1.6426633 1.6848293 1.6906201 1.6996067 1.7340100 1.7840704 1.8313999 1.8713125 1.8886439 1.9175532 1.9559976 1.9765172 1.9947825 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 708 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 708 4 allocate phsc 0.0 MB dimensions 708 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5914.915 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5914.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.160 2957.458 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.12500 0.45455 0.28889 1072 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141748 -6.5141725 -6.5141576 -6.5141564 -6.5119905 -6.5119899 -6.5116649 -6.5116628 -6.5045657 -6.5045596 -6.5045122 -6.5045084 -5.7618738 -5.7618732 -3.3044513 -3.3044505 -3.2771609 -3.2771605 -3.2564476 -3.2564468 -1.5123553 -1.5123211 -1.5106001 -1.5104743 -1.5068533 -1.5067642 -1.5046659 -1.5046387 -1.5040355 -1.5039588 -1.5034341 -1.5032955 -1.5020238 -1.5019722 -1.5009939 -1.5009548 -1.4988964 -1.4987033 -1.4968541 -1.4966965 -0.1831770 -0.1635678 -0.0018637 0.0047124 0.2848807 0.2971854 0.3547294 0.3622525 0.4237530 0.4352078 0.4453393 0.4498839 0.4883700 0.4911611 0.5056014 0.5095549 0.5516708 0.5601246 0.6457786 0.6487402 0.6985982 0.7030222 0.7758212 0.8066915 0.8538397 0.8783755 1.0014390 1.0237971 1.1012046 1.1206317 1.1670727 1.1919354 1.2574780 1.2985581 1.3916233 1.4387850 1.4927469 1.5159998 1.5439740 1.5946220 1.6355628 1.6402084 1.6847306 1.7130448 1.7336409 1.7514678 1.7877019 1.8383843 1.9010206 1.9222486 1.9232835 1.9600433 1.9730833 1.9889453 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 709 4 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 709 4 allocate phsc 0.0 MB dimensions 709 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.009 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 1181.300 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.12500 0.45455 0.31111 1073 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141880 -6.5141795 -6.5141678 -6.5141646 -6.5119913 -6.5119901 -6.5116657 -6.5116621 -6.5045657 -6.5045592 -6.5045098 -6.5045075 -5.7618692 -5.7618687 -3.3045325 -3.3045313 -3.2771538 -3.2771530 -3.2564411 -3.2564402 -1.5120597 -1.5120205 -1.5108094 -1.5106804 -1.5070435 -1.5069362 -1.5042550 -1.5041508 -1.5040760 -1.5040691 -1.5035869 -1.5034458 -1.5019786 -1.5019269 -1.5007364 -1.5007336 -1.4988720 -1.4986835 -1.4968496 -1.4966982 -0.1701194 -0.1508676 0.0068466 0.0129564 0.2856947 0.2964756 0.3423896 0.3503046 0.4252436 0.4303535 0.4446792 0.4526619 0.4838338 0.4866785 0.5001030 0.5045734 0.5514036 0.5602009 0.6460036 0.6484086 0.6866009 0.6906210 0.7798049 0.8082114 0.8550471 0.8718710 0.9917986 1.0160180 1.0833733 1.1026855 1.1537974 1.1830672 1.2483180 1.2784604 1.3710982 1.4166914 1.4969860 1.5145221 1.5530391 1.5959909 1.6244281 1.6470697 1.6840906 1.7225865 1.7760557 1.7913963 1.7942599 1.8406030 1.9081028 1.9258960 1.9385482 1.9642901 1.9900414 1.9934125 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)) : 0.060 5889.887 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 = 0.2 K= 0.12500 0.45455 0.33333 1074 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -6.5141920 -6.5141896 -6.5141723 -6.5141697 -6.5119934 -6.5119906 -6.5116637 -6.5116625 -6.5045649 -6.5045591 -6.5045081 -6.5045055 -5.7618648 -5.7618644 -3.3046081 -3.3046075 -3.2771466 -3.2771462 -3.2564345 -3.2564343 -1.5117844 -1.5117461 -1.5109790 -1.5108594 -1.5071743 -1.5070918 -1.5043977 -1.5043271 -1.5039162 -1.5038021 -1.5033273 -1.5032880 -1.5019634 -1.5018631 -1.5005039 -1.5004633 -1.4988423 -1.4986787 -1.4968325 -1.4966906 -0.1563949 -0.1376030 0.0152091 0.0207767 0.2777868 0.2878320 0.3376024 0.3467404 0.4221878 0.4255663 0.4472788 0.4551706 0.4782600 0.4822200 0.4955723 0.5001628 0.5510691 0.5600813 0.6467122 0.6485719 0.6778764 0.6819439 0.7832294 0.8059909 0.8554239 0.8666879 0.9857404 1.0108171 1.0690036 1.0849813 1.1382055 1.1720471 1.2448803 1.2614580 1.3530916 1.3937950 1.4995592 1.5100402 1.5638206 1.5971116 1.6108055 1.6550259 1.6870996 1.7278777 1.7963544 1.8223616 1.8348918 1.8390824 1.9034626 1.9203660 1.9429322 1.9709304 1.9934007 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 358 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.5) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.5) Maximum WALL clock time: 208.761459827423 Maximum CPU time: 207.760000000000